From 01711d8a168df01ae07514c526b4eaa009a914c7 Mon Sep 17 00:00:00 2001 From: IAlibay Date: Tue, 31 Oct 2023 12:51:16 +0000 Subject: [PATCH 001/118] WIP - add charge backends --- openfe/protocols/openmm_afe/base.py | 8 +- .../protocols/openmm_rfe/equil_rfe_methods.py | 8 +- .../protocols/openmm_utils/system_creation.py | 225 +++++++++++++++++- 3 files changed, 236 insertions(+), 5 deletions(-) diff --git a/openfe/protocols/openmm_afe/base.py b/openfe/protocols/openmm_afe/base.py index d43b165cf..09cdc948d 100644 --- a/openfe/protocols/openmm_afe/base.py +++ b/openfe/protocols/openmm_afe/base.py @@ -328,8 +328,12 @@ def _get_modeller( if not (mol.partial_charges is not None and np.any(mol.partial_charges)): # due to issues with partial charge generation in ambertools # we default to using the input conformer for charge generation - mol.assign_partial_charges( - 'am1bcc', use_conformers=mol.conformers + + # TODO: pass through user selection for partial charges + system_creation.assign_partial_charges( + method='am1bcc', + charge_backend='ambertools', + use_conformer=True, ) system_generator.create_system( diff --git a/openfe/protocols/openmm_rfe/equil_rfe_methods.py b/openfe/protocols/openmm_rfe/equil_rfe_methods.py index 47ddb3654..6a67f58e1 100644 --- a/openfe/protocols/openmm_rfe/equil_rfe_methods.py +++ b/openfe/protocols/openmm_rfe/equil_rfe_methods.py @@ -565,8 +565,12 @@ def run(self, *, dry=False, verbose=True, if not (mol.partial_charges is not None and np.any(mol.partial_charges)): # due to issues with partial charge generation in ambertools # we default to using the input conformer for charge generation - mol.assign_partial_charges( - 'am1bcc', use_conformers=mol.conformers + + # TODO: pass user selection for charge generation + system_creation.assign_partial_charges( + method='am1bcc', + charge_backend='ambertools', + use_conformer=True, ) system_generator.create_system(mol.to_topology().to_openmm(), diff --git a/openfe/protocols/openmm_utils/system_creation.py b/openfe/protocols/openmm_utils/system_creation.py index ee774eb55..5b1cecf6d 100644 --- a/openfe/protocols/openmm_utils/system_creation.py +++ b/openfe/protocols/openmm_utils/system_creation.py @@ -9,9 +9,16 @@ from openmm import app, MonteCarloBarostat from openmm import unit as omm_unit from openff.toolkit import Molecule as OFFMol +from openff.toolkit.utils.toolkits import ( + AmberToolsToolkitWrapper, + OpenEyeToolkitWrapper, + RDKitToolkitWrapper, +) +from openff.toolkit.utils.nagl_wrapper import NAGLToolkitWrapper from openff.units.openmm import to_openmm, ensure_quantity +from openff.units import offunit from openmmforcefields.generators import SystemGenerator -from typing import Optional +from typing import Optional, Iterable from pathlib import Path from gufe.settings import OpenMMSystemGeneratorFFSettings, ThermoSettings from gufe import ( @@ -22,6 +29,9 @@ ) +TOOLKITREGISTRY: TypeAlias = Union[ToolkitRegistry, ToolkitWrapper] + + def get_system_generator( forcefield_settings: OpenMMSystemGeneratorFFSettings, thermo_settings: ThermoSettings, @@ -235,3 +245,216 @@ def _add_small_mol(comp, return system_modeller, component_resids + +def _get_toolkit_wrapper_charge_backend(selection: str): + """ + Get a ToolkitWrapper for a given charge backend selection. + + Parameters + ---------- + selection : str + The charge backend selected. Supported entries are + `oechem` and `ambertools`. + + Raises + ------ + ValueError + If an unrecognised charge backend selection is passed. + """ + available_backends = { + 'oechem': OpenEyeToolkitWrapper, + 'ambertools': AmberToolsTookitWrapper, + } + try: + toolkitwrapper = available_backends[selection.lower()] + except: + errmsg = (f"An unknown charge backend was requested {selection} " + "available backend options are: {available_backends.keys()}") + raise ValueError(errmsg) + + return toolkitwrapper + + +def assign_am1bcc_charges( + offmol: OFFMol, + charge_backend: str = 'amber', + conformer: Optional[Iterable[offunit.Quantity]] = None +) -> None: + """ + Assign AM1BCC charges using a given toolkit. + + Parameters + ---------- + offmol: openff.toolkit.Molecule + The Molecule to assign AM1BCC charges for. + charge_backend : str + Which backend to use to generate charges. Available options are: + + * `ambertools`: Use AmberTools' antechamber to generate charges. + * `oechem`: Use the OpenEye toolkit to generate charges. + """ + backend = _get_toolkit_wrapper_charge_backend(charge_backend) + + try: + offmol.assign_partial_charges( + partial_charge_method='am1bcc', + use_conformers=conformer, + toolkit_registry=backend(), + ) + # if we get a confgen failure fallback to using the existing conformer + except ValueError: + offmol.assign_partial_charges( + partial_charge_method='am1bcc', + use_conformers=offmol.conformers, + toolkit_registry=backend(), + ) + + +def assign_nagl_am1bcc_charges( + offmol: OFFMol, + nagl_model: Optional[str] = "openff-gnn-am1bcc-0.0.1-rc.1.pt" +) -> None: + """ + Assign partial charges using the NAGL ML Model. + + Parameters + ---------- + offmol: openff.toolkit.Molecule + The Molecule to assign AM1BCC charges for. + nagl_model : Optional[str] + The nagl model to use for partial charge assignment. + If None, will use latest available model. + """ + + if nagl_model is None: + # It's not fully clear that the models will always be sort + # ordered - see: https://github.com/openforcefield/openff-nagl-models/issues/12 + from openff.nagl_models import list_available_nagl_models + nagl_model = list_available_models()[-1] + + offmol.assign_partial_charges( + partial_charge_method=nagl_model, + toolkit_registry=NAGLToolkitWrapper(), + ) + + +def assign_am1bccelf10_charges( + offmol: OFFMol, + charge_backend: Optional[str] = 'ambertools', + ambertools_generate_n_conformers: int = 500, +): + """ + Assign AM1BCC charges using a given toolkit. + + Parameters + ---------- + offmol : openff.toolkit.Molecule + The Molecule to assign AM1BCCELF10 charges for. + charge_backend : str + Which backend to use to generate charges. Available options are: + + * `ambertools`: Use AmberTools' antechamber to generate charges. + * `oechem`: Use the OpenEye toolkit to generate charges. + + ambertools_generate_n_conformers : int + The number of conformers to initially generate for elf10 selection. + Note: this is only used by the `ambertools` backend option. + """ + backend = _get_toolkit_wrapper_charge_backend(charge_backend) + + if charge_backend.lower() == 'oechem': + offmol.assign_partial_charges( + partial_charge_method='am1bccelf10', + toolkit_registry=backend(), + ) + + else: + # make a copy of the offmol to avoid overwriting conformers + # TODO: in tests ensure that the offmol conformer doesn't change + # after charge asisgnment for any of these methods! + offmol_copy = OFFMol(offmol) + + # We generate conformers using RDKit to be consistent + offmol_copy.generate_conformers( + # The OFF recommended default for OpenEye is 500 + n_conformers=ambertools_generate_n_conformers, + rms_cutoff=0.25 * offunit.angstrom, + toolkit_registry=RDKitToolkitWrapper() + ) + + # Next we apply the elf10 conformer selection + offmol_copy.apply_elf_conformer_selection( + percentage=2, + limit=10, + rms_tolerance=0.05 * offunit.angstrom, # Should this be an option? + ) + + # Then we loop over the selected conformers + charges = np.zeros([offmol_copy.n_atoms]) + + for conf in offmol_copy.conformers: + offmol_copy.assign_partial_charges('am1bcc', use_conformers=[conf]) + charges += offmol_copy.partial_charges + + charges /= len(offmol_copy.conformers) + + offmol.partial_charges = charges + + +def assign_partial_charges( + offmol, + method: str, + charge_backend: str = "ambertools", + use_conformer: bool = True, + ambertools_elf_generate_n_conformers: int = 500, + nagl_model: Optional[str] = "openff-gnn-am1bcc-0.0.1-rc.1.pt"): + """ + Assign partial charges to an OpenFF Molecule based on selected method. + + + Parameters + ---------- + offmol : openff.toolkit.Molecule + The Molecule to assign charges for. + method : str + The method to use for charge assignement. + Supported methods include: `am1bcc`, `amb1ccelf10`, and `nagl`. + charge_backend : str + The charge backend used for `am1bcc` or `am1bccelf10` charges. + Default is `ambertools`. + use_conformer : bool + If method is `am1bcc`, whether or not to use the existing + conformer for charge generation. Default True. + ambertools_elf_generate_n_conformers : int + If method is `am1bccelf10` and charge_backend is `ambertools`, + the number of initial conformers to generate prior to ELF10 + filtering. Default 500. + nagl_model : Optional[str] + The NAGL model to use for charge assignment if method is `nagl`. + If None, the last model returned by + openff.nagl_model.list_available_models will be used. + Default to openff-gnn-am1bcc-0.0.1-rc.1.pt + + Raises + ------ + ValueError + If an unknown charge method is provided. + """ + if method.lower() == 'am1bcc': + if use_conformer: + conformer = offmol.conformers + else: + conformer = None + + assign_am1bcc_charges(offmol, charge_backend, conformer) + + elif method.lower() == 'am1bccelf10': + assign_am1bccelf10_charges( + offmol, charge_backend, ambertools_elf_generate_n_conformers + ) + elif method.lower() == 'nagl': + assign_nagl_am1bcc_charges(offmol, nagl_model) + else: + errmsg = (f"Unknown charge method: {method} requested. " + "Available methods are: `am1bcc`, `amb1ccelf10`, and `nagl`") + raise ValueError(errmsg) From 3baa4cd4151b1c93ea6e2f245503e3862e16d9c1 Mon Sep 17 00:00:00 2001 From: IAlibay Date: Tue, 31 Oct 2023 12:55:29 +0000 Subject: [PATCH 002/118] deal with pep8 issues --- openfe/protocols/openmm_utils/system_creation.py | 13 +++++++------ 1 file changed, 7 insertions(+), 6 deletions(-) diff --git a/openfe/protocols/openmm_utils/system_creation.py b/openfe/protocols/openmm_utils/system_creation.py index 5b1cecf6d..e45c64f07 100644 --- a/openfe/protocols/openmm_utils/system_creation.py +++ b/openfe/protocols/openmm_utils/system_creation.py @@ -267,7 +267,7 @@ def _get_toolkit_wrapper_charge_backend(selection: str): } try: toolkitwrapper = available_backends[selection.lower()] - except: + except KeyError: errmsg = (f"An unknown charge backend was requested {selection} " "available backend options are: {available_backends.keys()}") raise ValueError(errmsg) @@ -297,7 +297,7 @@ def assign_am1bcc_charges( try: offmol.assign_partial_charges( - partial_charge_method='am1bcc', + partial_charge_method='am1bcc', use_conformers=conformer, toolkit_registry=backend(), ) @@ -327,8 +327,8 @@ def assign_nagl_am1bcc_charges( """ if nagl_model is None: - # It's not fully clear that the models will always be sort - # ordered - see: https://github.com/openforcefield/openff-nagl-models/issues/12 + # It's not fully clear that the models will always be sort ordered + # see: https://github.com/openforcefield/openff-nagl-models/issues/12 from openff.nagl_models import list_available_nagl_models nagl_model = list_available_models()[-1] @@ -342,7 +342,7 @@ def assign_am1bccelf10_charges( offmol: OFFMol, charge_backend: Optional[str] = 'ambertools', ambertools_generate_n_conformers: int = 500, -): +) -> None: """ Assign AM1BCC charges using a given toolkit. @@ -407,7 +407,8 @@ def assign_partial_charges( charge_backend: str = "ambertools", use_conformer: bool = True, ambertools_elf_generate_n_conformers: int = 500, - nagl_model: Optional[str] = "openff-gnn-am1bcc-0.0.1-rc.1.pt"): + nagl_model: Optional[str] = "openff-gnn-am1bcc-0.0.1-rc.1.pt" +) -> None: """ Assign partial charges to an OpenFF Molecule based on selected method. From c2559af03cc6f3fcc1879e57f2f286f9bc77e712 Mon Sep 17 00:00:00 2001 From: Irfan Alibay Date: Tue, 31 Oct 2023 18:48:55 +0000 Subject: [PATCH 003/118] review comments --- openfe/protocols/openmm_utils/system_creation.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/openfe/protocols/openmm_utils/system_creation.py b/openfe/protocols/openmm_utils/system_creation.py index e45c64f07..d437f3a13 100644 --- a/openfe/protocols/openmm_utils/system_creation.py +++ b/openfe/protocols/openmm_utils/system_creation.py @@ -277,7 +277,7 @@ def _get_toolkit_wrapper_charge_backend(selection: str): def assign_am1bcc_charges( offmol: OFFMol, - charge_backend: str = 'amber', + charge_backend: str = 'ambertools', conformer: Optional[Iterable[offunit.Quantity]] = None ) -> None: """ @@ -419,7 +419,7 @@ def assign_partial_charges( The Molecule to assign charges for. method : str The method to use for charge assignement. - Supported methods include: `am1bcc`, `amb1ccelf10`, and `nagl`. + Supported methods include: `am1bcc`, `am1bccelf10`, and `nagl`. charge_backend : str The charge backend used for `am1bcc` or `am1bccelf10` charges. Default is `ambertools`. @@ -457,5 +457,5 @@ def assign_partial_charges( assign_nagl_am1bcc_charges(offmol, nagl_model) else: errmsg = (f"Unknown charge method: {method} requested. " - "Available methods are: `am1bcc`, `amb1ccelf10`, and `nagl`") + "Available methods are: `am1bcc`, `am1bccelf10`, and `nagl`") raise ValueError(errmsg) From c1d638436bc9bd6f444fd7b730a14ef65293b01c Mon Sep 17 00:00:00 2001 From: IAlibay Date: Wed, 1 Nov 2023 07:40:10 +0000 Subject: [PATCH 004/118] guard NAGL --- openfe/protocols/openmm_utils/system_creation.py | 12 +++++++++++- 1 file changed, 11 insertions(+), 1 deletion(-) diff --git a/openfe/protocols/openmm_utils/system_creation.py b/openfe/protocols/openmm_utils/system_creation.py index d437f3a13..dd46e9297 100644 --- a/openfe/protocols/openmm_utils/system_creation.py +++ b/openfe/protocols/openmm_utils/system_creation.py @@ -29,7 +29,12 @@ ) -TOOLKITREGISTRY: TypeAlias = Union[ToolkitRegistry, ToolkitWrapper] +try: + from openff.toolkit.utils.nagl_wrapper import NAGLToolkitWrapper +except ImportError: + HAS_NAGL = False +else: + HAS_NAGL = True def get_system_generator( @@ -325,6 +330,11 @@ def assign_nagl_am1bcc_charges( The nagl model to use for partial charge assignment. If None, will use latest available model. """ + if not HAS_NAGL: + errmsg = ("The NAGLToolkitWrapper is not available, you may be using " + "and older version of the OpenFF toolkit - you need 0.14.4 " + "or above.") + raise ImportError(errmsg) if nagl_model is None: # It's not fully clear that the models will always be sort ordered From 920485628fa0fa3bdd773ef84c7a45aefba0b8f2 Mon Sep 17 00:00:00 2001 From: IAlibay Date: Wed, 1 Nov 2023 07:40:55 +0000 Subject: [PATCH 005/118] guard nagl charge assignment and use a different method name --- openfe/protocols/openmm_afe/base.py | 2 +- openfe/protocols/openmm_rfe/equil_rfe_methods.py | 2 +- openfe/protocols/openmm_utils/system_creation.py | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/openfe/protocols/openmm_afe/base.py b/openfe/protocols/openmm_afe/base.py index c4f254273..1d78a0c74 100644 --- a/openfe/protocols/openmm_afe/base.py +++ b/openfe/protocols/openmm_afe/base.py @@ -330,7 +330,7 @@ def _get_modeller( # we default to using the input conformer for charge generation # TODO: pass through user selection for partial charges - system_creation.assign_partial_charges( + system_creation.assign_offmol_partial_charges( method='am1bcc', charge_backend='ambertools', use_conformer=True, diff --git a/openfe/protocols/openmm_rfe/equil_rfe_methods.py b/openfe/protocols/openmm_rfe/equil_rfe_methods.py index 18f842656..7fddac34a 100644 --- a/openfe/protocols/openmm_rfe/equil_rfe_methods.py +++ b/openfe/protocols/openmm_rfe/equil_rfe_methods.py @@ -567,7 +567,7 @@ def run(self, *, dry=False, verbose=True, # we default to using the input conformer for charge generation # TODO: pass user selection for charge generation - system_creation.assign_partial_charges( + system_creation.assign_offmol_partial_charges( method='am1bcc', charge_backend='ambertools', use_conformer=True, diff --git a/openfe/protocols/openmm_utils/system_creation.py b/openfe/protocols/openmm_utils/system_creation.py index dd46e9297..53c795fc0 100644 --- a/openfe/protocols/openmm_utils/system_creation.py +++ b/openfe/protocols/openmm_utils/system_creation.py @@ -411,7 +411,7 @@ def assign_am1bccelf10_charges( offmol.partial_charges = charges -def assign_partial_charges( +def assign_offmol_partial_charges( offmol, method: str, charge_backend: str = "ambertools", From 4179ed4e2a81f7df98c30c2d2cddc804091e0509 Mon Sep 17 00:00:00 2001 From: IAlibay Date: Wed, 1 Nov 2023 07:48:21 +0000 Subject: [PATCH 006/118] actually fix the guard --- openfe/protocols/openmm_utils/system_creation.py | 1 - 1 file changed, 1 deletion(-) diff --git a/openfe/protocols/openmm_utils/system_creation.py b/openfe/protocols/openmm_utils/system_creation.py index 53c795fc0..4f8dd4998 100644 --- a/openfe/protocols/openmm_utils/system_creation.py +++ b/openfe/protocols/openmm_utils/system_creation.py @@ -14,7 +14,6 @@ OpenEyeToolkitWrapper, RDKitToolkitWrapper, ) -from openff.toolkit.utils.nagl_wrapper import NAGLToolkitWrapper from openff.units.openmm import to_openmm, ensure_quantity from openff.units import offunit from openmmforcefields.generators import SystemGenerator From 3bb0922a0e27095ec7a887b77e5680ed5a802b79 Mon Sep 17 00:00:00 2001 From: IAlibay Date: Wed, 1 Nov 2023 08:07:36 +0000 Subject: [PATCH 007/118] fix import --- openfe/protocols/openmm_utils/system_creation.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/openfe/protocols/openmm_utils/system_creation.py b/openfe/protocols/openmm_utils/system_creation.py index 4f8dd4998..70749b2e4 100644 --- a/openfe/protocols/openmm_utils/system_creation.py +++ b/openfe/protocols/openmm_utils/system_creation.py @@ -15,7 +15,7 @@ RDKitToolkitWrapper, ) from openff.units.openmm import to_openmm, ensure_quantity -from openff.units import offunit +from openff.units import unit as offunit from openmmforcefields.generators import SystemGenerator from typing import Optional, Iterable from pathlib import Path From 079b052d8f68646c191c783105141581eb656412 Mon Sep 17 00:00:00 2001 From: IAlibay Date: Wed, 1 Nov 2023 08:21:10 +0000 Subject: [PATCH 008/118] actually pass the offmol --- openfe/protocols/openmm_afe/base.py | 1 + openfe/protocols/openmm_rfe/equil_rfe_methods.py | 1 + 2 files changed, 2 insertions(+) diff --git a/openfe/protocols/openmm_afe/base.py b/openfe/protocols/openmm_afe/base.py index 1d78a0c74..d99e29824 100644 --- a/openfe/protocols/openmm_afe/base.py +++ b/openfe/protocols/openmm_afe/base.py @@ -331,6 +331,7 @@ def _get_modeller( # TODO: pass through user selection for partial charges system_creation.assign_offmol_partial_charges( + mol, method='am1bcc', charge_backend='ambertools', use_conformer=True, diff --git a/openfe/protocols/openmm_rfe/equil_rfe_methods.py b/openfe/protocols/openmm_rfe/equil_rfe_methods.py index 7fddac34a..0a77df67c 100644 --- a/openfe/protocols/openmm_rfe/equil_rfe_methods.py +++ b/openfe/protocols/openmm_rfe/equil_rfe_methods.py @@ -568,6 +568,7 @@ def run(self, *, dry=False, verbose=True, # TODO: pass user selection for charge generation system_creation.assign_offmol_partial_charges( + mol, method='am1bcc', charge_backend='ambertools', use_conformer=True, From 047472ecc975576eaca4f75821250b7cb1f6a3e2 Mon Sep 17 00:00:00 2001 From: IAlibay Date: Wed, 1 Nov 2023 08:25:51 +0000 Subject: [PATCH 009/118] fix typo --- openfe/protocols/openmm_utils/system_creation.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/openfe/protocols/openmm_utils/system_creation.py b/openfe/protocols/openmm_utils/system_creation.py index 70749b2e4..45ada66ce 100644 --- a/openfe/protocols/openmm_utils/system_creation.py +++ b/openfe/protocols/openmm_utils/system_creation.py @@ -267,7 +267,7 @@ def _get_toolkit_wrapper_charge_backend(selection: str): """ available_backends = { 'oechem': OpenEyeToolkitWrapper, - 'ambertools': AmberToolsTookitWrapper, + 'ambertools': AmberToolsToolkitWrapper, } try: toolkitwrapper = available_backends[selection.lower()] From 9dd4f619671cb8877aeb6b7fe26dc515debdbc16 Mon Sep 17 00:00:00 2001 From: IAlibay Date: Wed, 1 Nov 2023 08:29:36 +0000 Subject: [PATCH 010/118] fix mypy --- openfe/protocols/openmm_utils/system_creation.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/openfe/protocols/openmm_utils/system_creation.py b/openfe/protocols/openmm_utils/system_creation.py index 45ada66ce..8316d16dd 100644 --- a/openfe/protocols/openmm_utils/system_creation.py +++ b/openfe/protocols/openmm_utils/system_creation.py @@ -339,7 +339,7 @@ def assign_nagl_am1bcc_charges( # It's not fully clear that the models will always be sort ordered # see: https://github.com/openforcefield/openff-nagl-models/issues/12 from openff.nagl_models import list_available_nagl_models - nagl_model = list_available_models()[-1] + nagl_model = list_available_nagl_models()[-1] offmol.assign_partial_charges( partial_charge_method=nagl_model, @@ -349,7 +349,7 @@ def assign_nagl_am1bcc_charges( def assign_am1bccelf10_charges( offmol: OFFMol, - charge_backend: Optional[str] = 'ambertools', + charge_backend: str = 'ambertools', ambertools_generate_n_conformers: int = 500, ) -> None: """ From 248fc1663b761661b88d5155519eb702aabcdbff Mon Sep 17 00:00:00 2001 From: Irfan Alibay Date: Wed, 1 Nov 2023 10:10:51 +0000 Subject: [PATCH 011/118] update elf10 for issues found with hif2a --- .../protocols/openmm_utils/system_creation.py | 25 ++++++++++++++++--- 1 file changed, 21 insertions(+), 4 deletions(-) diff --git a/openfe/protocols/openmm_utils/system_creation.py b/openfe/protocols/openmm_utils/system_creation.py index 8316d16dd..bfe2fe87d 100644 --- a/openfe/protocols/openmm_utils/system_creation.py +++ b/openfe/protocols/openmm_utils/system_creation.py @@ -4,6 +4,8 @@ Reusable utility methods to create Systems for OpenMM-based alchemical Protocols. """ +import warnings +import logger import numpy as np import numpy.typing as npt from openmm import app, MonteCarloBarostat @@ -36,6 +38,9 @@ HAS_NAGL = True +logger = logging.getLogger(__name__) + + def get_system_generator( forcefield_settings: OpenMMSystemGeneratorFFSettings, thermo_settings: ThermoSettings, @@ -400,12 +405,24 @@ def assign_am1bccelf10_charges( # Then we loop over the selected conformers charges = np.zeros([offmol_copy.n_atoms]) + skipped_confs = 0 for conf in offmol_copy.conformers: - offmol_copy.assign_partial_charges('am1bcc', use_conformers=[conf]) - charges += offmol_copy.partial_charges - - charges /= len(offmol_copy.conformers) + try: + offmol_copy.assign_partial_charges('am1bcc', use_conformers=[conf]) + except ValueError: + skipped_confs += 1 + wmsg = f"ELF10 warning: could not generate charges for conformer {conf}" + warnings.warn(wmsg) + logger.warning(wmsg) + else: + charges += offmol_copy.partial_charges + + if skipped_confs == len(offmol_copy.conformers): + errmsg = f"Could not generate charges for molecule {offmol}" + raise RuntimeError(errmsg) + + charges /= (len(offmol_copy.conformers) - skipped_confs) offmol.partial_charges = charges From 451db1114cd5b790947129b5ebc032362565dbde Mon Sep 17 00:00:00 2001 From: Irfan Alibay Date: Wed, 1 Nov 2023 12:03:34 +0000 Subject: [PATCH 012/118] Update system_creation.py --- openfe/protocols/openmm_utils/system_creation.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/openfe/protocols/openmm_utils/system_creation.py b/openfe/protocols/openmm_utils/system_creation.py index bfe2fe87d..2be55cbed 100644 --- a/openfe/protocols/openmm_utils/system_creation.py +++ b/openfe/protocols/openmm_utils/system_creation.py @@ -5,7 +5,7 @@ Protocols. """ import warnings -import logger +import logging import numpy as np import numpy.typing as npt from openmm import app, MonteCarloBarostat From 3f14c8f89c00d1b330fc9c8c24ffc27292ece0de Mon Sep 17 00:00:00 2001 From: IAlibay Date: Tue, 6 Feb 2024 11:19:40 +0000 Subject: [PATCH 013/118] update --- openfe/protocols/openmm_afe/base.py | 65 ++- .../protocols/openmm_md/plain_md_methods.py | 40 +- .../protocols/openmm_rfe/equil_rfe_methods.py | 58 ++- .../openmm_utils/charge_generation.py | 434 ++++++++++++++++++ .../protocols/openmm_utils/system_creation.py | 232 ---------- 5 files changed, 548 insertions(+), 281 deletions(-) create mode 100644 openfe/protocols/openmm_utils/charge_generation.py diff --git a/openfe/protocols/openmm_afe/base.py b/openfe/protocols/openmm_afe/base.py index 09fdf0e61..a215afc06 100644 --- a/openfe/protocols/openmm_afe/base.py +++ b/openfe/protocols/openmm_afe/base.py @@ -19,6 +19,7 @@ import abc import os import logging +import warnings import gufe from gufe.components import Component @@ -284,6 +285,32 @@ def _get_system_generator( ) return system_generator + @staticmethod + def _assign_partial_charges( + charge_settings: OpenFFPartialChargeSettings + smc_components: dict[SmallMoleculeComponent, OFFMolecule], + ) -> None: + """ + Assign partial charges to SMCs. + + Parameters + ---------- + charge_settings : OpenFFPartialChargeSettings + Settings for controlling how the partial charges are assigned. + smc_components : dict[SmallMoleculeComponent, openff.toolkit.Molecule] + Dictionary of OpenFF Molecules to add, keyed by + SmallMoleculeComponent. + """ + for mol in smc_components.values(): + charge_generation.assign_partial_charges( + offmol=mol, + overwrite=False, + method=charge_settings.partial_charge_method, + toolkit_backend=charge_settings.off_toolkit_backend, + generate_n_conformers=charge_settings.number_of_conformers, + nagl_model=charge_settings.nagl_model, + ) + def _get_modeller( self, protein_component: Optional[ProteinComponent], @@ -302,8 +329,9 @@ def _get_modeller( Protein Component, if it exists. solvent_component : Optional[ProteinCompoinent] Solvent Component, if it exists. - smc_components : list[openff.toolkit.topology.Molecule] - List of openff Molecules to add. + smc_components : dict[SmallMoleculeComponent, openff.toolkit.Molecule] + Dictionary of OpenFF Molecules to add, keyed by + SmallMoleculeComponent. system_generator : openmmforcefields.generator.SystemGenerator System Generator to parameterise this unit. solvation_settings : SolvationSettings @@ -320,25 +348,16 @@ def _get_modeller( if self.verbose: self.logger.info("Parameterizing molecules") + # Assign partial charges to smcs + self._assign_partial_charges(charge_settings, smc_components) + + # TODO: guard the following from non-RDKit backends # force the creation of parameters for the small molecules # this is necessary because we need to have the FF generated ahead # of solvating the system. # Note by default this is cached to ctx.shared/db.json which should # reduce some of the costs. for mol in smc_components.values(): - # don't do this if we have user charges - if not (mol.partial_charges is not None and np.any(mol.partial_charges)): - # due to issues with partial charge generation in ambertools - # we default to using the input conformer for charge generation - - # TODO: pass through user selection for partial charges - system_creation.assign_offmol_partial_charges( - mol, - method='am1bcc', - charge_backend='ambertools', - use_conformer=True, - ) - system_generator.create_system( mol.to_topology().to_openmm(), molecules=[mol] ) @@ -371,7 +390,7 @@ def _get_omm_objects( parametrized. system_generator : SystemGenerator SystemGenerator object to create a System with. - smc_components : list + smc_components : list[openff.toolkit.Molecule] A list of openff Molecules to add to the system. Returns @@ -829,13 +848,13 @@ def run(self, dry=False, verbose=True, Attributes ---------- - solvent : Optional[SolventComponent] - SolventComponent to be applied to the system - protein : Optional[ProteinComponent] - ProteinComponent for the system - openff_mols : List[openff.Molecule] - List of OpenFF Molecule objects for each SmallMoleculeComponent in - the stateA ChemicalSystem + verbose : bool + Controls the verbosity of logger outputs when running the + ProtocolUnit. + scratch_basepath : pathlib.Path + Path to the scratch (temporary) directory space. + shared_basepath : pathlib.Path + Path to the shared (persistent) directory space. """ # 0. Generaly preparation tasks self._prepare(verbose, scratch_basepath, shared_basepath) diff --git a/openfe/protocols/openmm_md/plain_md_methods.py b/openfe/protocols/openmm_md/plain_md_methods.py index da097f972..6ea316aac 100644 --- a/openfe/protocols/openmm_md/plain_md_methods.py +++ b/openfe/protocols/openmm_md/plain_md_methods.py @@ -416,6 +416,32 @@ def _run_MD(simulation: openmm.app.Simulation, return None + @staticmethod + def _assign_partial_charges( + charge_settings: OpenFFPartialChargeSettings + smc_components: dict[SmallMoleculeComponent, OFFMolecule], + ) -> None: + """ + Assign partial charges to SMCs. + + Parameters + ---------- + charge_settings : OpenFFPartialChargeSettings + Settings for controlling how the partial charges are assigned. + smc_components : dict[SmallMoleculeComponent, openff.toolkit.Molecule] + Dictionary of OpenFF Molecules to add, keyed by + SmallMoleculeComponent. + """ + for mol in smc_components.values(): + charge_generation.assign_partial_charges( + offmol=mol, + overwrite=False, + method=charge_settings.partial_charge_method, + toolkit_backend=charge_settings.off_toolkit_backend, + generate_n_conformers=charge_settings.number_of_conformers, + nagl_model=charge_settings.nagl_model, + ) + def run(self, *, dry=False, verbose=True, scratch_basepath=None, shared_basepath=None) -> dict[str, Any]: @@ -511,16 +537,12 @@ def run(self, *, dry=False, verbose=True, smc_components: dict[SmallMoleculeComponent, OFFMolecule] smc_components = {i: i.to_openff() for i in small_mols} - for mol in smc_components.values(): - # don't do this if we have user charges - if not (mol.partial_charges is not None and np.any( - mol.partial_charges)): - # due to issues with partial charge generation in ambertools - # we default to using the input conformer for charge generation - mol.assign_partial_charges( - 'am1bcc', use_conformers=mol.conformers - ) + # Assign partial charges to smcs + self._assign_partial_charges(charge_settings, smc_components) + + # Force creation of smc templates so we can solvate later + for mol in smc_components.values(): system_generator.create_system( mol.to_topology().to_openmm(), molecules=[mol] ) diff --git a/openfe/protocols/openmm_rfe/equil_rfe_methods.py b/openfe/protocols/openmm_rfe/equil_rfe_methods.py index 3e60d2bd0..cdd5b942a 100644 --- a/openfe/protocols/openmm_rfe/equil_rfe_methods.py +++ b/openfe/protocols/openmm_rfe/equil_rfe_methods.py @@ -55,7 +55,8 @@ RelativeHybridTopologyProtocolSettings, SystemSettings, SolvationSettings, AlchemicalSettings, LambdaSettings, AlchemicalSamplerSettings, OpenMMEngineSettings, - IntegratorSettings, SimulationSettings + IntegratorSettings, SimulationSettings, + BasePartialChargeSettings, OpenFFPartialChargeSettings ) from ..openmm_utils import ( system_validation, settings_validation, system_creation, @@ -463,6 +464,9 @@ def _default_settings(cls): simulation_settings=SimulationSettings( equilibration_length=1.0 * unit.nanosecond, production_length=5.0 * unit.nanosecond, + ), + partial_charge_settings=OpenFFPartialChargeSettings( + ) ) @@ -578,6 +582,34 @@ def __init__(self, *, generation=generation ) + @staticmethod + def _assign_partial_charges( + charge_settings: OpenFFPartialChargeSettings + off_small_mols: dict[str, list[tuple[SmallMoleculeComponent, OFFMolecule]]], + ) -> None: + """ + Assign partial charges to SMCs. + + Parameters + ---------- + charge_settings : OpenFFPartialChargeSettings + Settings for controlling how the partial charges are assigned. + off_small_mols : dict[str, list[tuple[SmallMoleculeComponent, OFFMolecule]]] + Dictionary of dictionary of OpenFF Molecules to add, keyed by + state and SmallMoleculeComponent. + """ + for smc, mol in chain(off_small_mols['stateA'], + off_small_mols['stateB'], + off_small_mols['both']): + charge_generation.assign_partial_charges( + offmol=mol, + overwrite=False, + method=charge_settings.partial_charge_method, + toolkit_backend=charge_settings.off_toolkit_backend, + generate_n_conformers=charge_settings.number_of_conformers, + nagl_model=charge_settings.nagl_model, + ) + def run(self, *, dry=False, verbose=True, scratch_basepath=None, shared_basepath=None) -> dict[str, Any]: @@ -633,6 +665,7 @@ def run(self, *, dry=False, verbose=True, sampler_settings: AlchemicalSamplerSettings = protocol_settings.alchemical_sampler_settings sim_settings: SimulationSettings = protocol_settings.simulation_settings integrator_settings: IntegratorSettings = protocol_settings.integrator_settings + charge_settings: BasePartialchargeSettings = protocol_settings.partial_charge_settings # is the timestep good for the mass? settings_validation.validate_timestep( @@ -691,27 +724,18 @@ def run(self, *, dry=False, verbose=True, } # b. force the creation of parameters - # This is necessary because we need to have the FF generated ahead of - # solvating the system. + self.logger.info("Parameterizing molecules") + + # Start by assigning partial charges + self._assign_partial_charges(charge_settings, off_small_mols) + + # This is necessary because we need to have the FF templates registered + # ahead of solvating the system. # Note: by default this is cached to ctx.shared/db.json so shouldn't # incur too large a cost - self.logger.info("Parameterizing molecules") for smc, mol in chain(off_small_mols['stateA'], off_small_mols['stateB'], off_small_mols['both']): - # skip if we already have user charges - if not (mol.partial_charges is not None and np.any(mol.partial_charges)): - # due to issues with partial charge generation in ambertools - # we default to using the input conformer for charge generation - - # TODO: pass user selection for charge generation - system_creation.assign_offmol_partial_charges( - mol, - method='am1bcc', - charge_backend='ambertools', - use_conformer=True, - ) - system_generator.create_system(mol.to_topology().to_openmm(), molecules=[mol]) diff --git a/openfe/protocols/openmm_utils/charge_generation.py b/openfe/protocols/openmm_utils/charge_generation.py new file mode 100644 index 000000000..7895e3fc3 --- /dev/null +++ b/openfe/protocols/openmm_utils/charge_generation.py @@ -0,0 +1,434 @@ +# This code is part of OpenFE and is licensed under the MIT license. +# For details, see https://github.com/OpenFreeEnergy/openfe +""" +Reusable utilities for assigning partial charges to ChemicalComponents. +""" +import copy +from typing import Union, Optional, Literal, Callable +import numpy as np +from openff.toolkit import Molecule as OFFMol +from openff.toolkit.utils.toolkits import ( + AmberToolsToolkitWrapper, + OpenEyeToolkitWrapper, + RDKitToolkitWrapper +) +from openff.utils.toolkit_registry import ( + toolkit_registry_manager, + ToolkitRegistry, +) + + +try: + from openff.toolkit.utils.nagl_wrapper import NAGLToolkitWrapper + from openff.nagl_models import get_models_by_type, validate_nagl_model_path +except ImportError: + HAS_NAGL = False +else: + HAS_NAGL = True + + +try: + from espaloma_charge.openff_wrapper import EspalomaChargeToolkitWrapper +except ImportError: + HAS_ESPALOMA = False +else: + HAS_ESPALOMA = True + + +BACKEND_OPTIONS = { + "ambertools": ToolkitRegistry( + [RDKitToolkitWrapper(), AmberToolsToolkitWrapper()] + ), + "openeye": ToolkitRegistry([OpenEyeToolkitWrapper()]), + "rdkit": ToolkitRegistry([RDKitToolkitWrapper()]), +} + + +def assign_offmol_espaloma_charges( + offmol: OFFMol, + toolkit_registry: ToolkitRegistry +) -> None: + """ + Assign Espaloma charges using the OpenFF toolkit. + + Parameters + ---------- + offmol : openff.toolkit.Molecule + OpenFF molecule to assign NAGL partial charges for. + toolkit_registry : ToolkitRegistry + Toolkit registry to use for assigning partial charges. + This strictly limits available toolkit wrappers by + overwriting the global registry during the partial charge + assignment stage. + """ + if not HAS_ESPALOMA: + errmsg = ("The Espaloma ToolkiWrapper is not available, " + "please install espaloma_charge") + raise ImportError(errmsg) + + # make a copy to remove conformers as espaloma enforces + # a 0 conformer check + offmol_copy = copy.deepcopy(offmol) + offmol_copy._conformers = None + + # We are being overly cautious by both passing the + # registry and applying the manager here - this is + # to avoid issues like: + # https://github.com/openforcefield/openff-nagl/issues/69 + with toolkit_registry_manager(toolkit_registry): + offmol.assign_partial_charges( + partial_charge_method='espaloma-am1bcc', + toolkit_registry=toolkit_registry + ) + + +def assign_offmol_nagl_charges( + offmol: OFFMol, + toolkit_registry: ToolkitRegistry, + nagl_model: Optional[str] = None, +) -> None: + """ + Assign NAGL charges using the OpenFF toolkit. + + Parameters + ---------- + offmol : openff.toolkit.Molecule + OpenFF molecule to assign NAGL partial charges for. + toolkit_registry : ToolkitRegistry + Toolkit registry to use for assigning partial charges. + This strictly limits available toolkit wrappers by + overwriting the global registry during the partial charge + assignment stage. + nagl_model : Optional[str] + The NAGL model to use when assigning partial charges. + If ``None``, will fetch the latest production "am1bcc" model. + """ + if not HAS_NAGL: + errmsg = ("The NAGL toolkit is not available, you may " + "be using an older version of the OpenFF " + "toolkit - you need v0.14.4 or above") + raise ImportError(errmsg) + + if nagl_model is None: + prod_models = get_model_by_type( + model_type='am1bcc', production_only=True + ) + # Currently there are no production models so expect an IndexError + try: + nagl_model = prod_models[-1] + except IndexError: + errmsg = ("No production am1bcc NAGL models are current available " + "please manually select a candidate release model") + raise ValueError(errmsg) + + model_path = validate_nalg_model_path(nagl_model) + + # We are being overly cautious by both passing the + # registry and applying the manager here - this is + # to avoid issues like: + # https://github.com/openforcefield/openff-nagl/issues/69 + with toolkit_registry_manager(toolkit_registry): + offmol.assign_partial_charges( + partial_charge_method=model_path, + toolkit_registry=toolkit_registry + ) + + +def assign_offmol_am1bcc_charges( + offmol: OFFMol, + partial_charge_method: Literal['am1bcc', 'am1bccelf10'], + toolkit_registry: ToolkitRegistry, +) -> None: + """ + Assign AM1BCC charges using the OpenFF toolkit. + + Parameters + ---------- + offmol : openff.toolkit.Molecule + OpenFF Molecule to assign AM1BCC charges for. + Must already have a conformer. + partial_charge_method : Literal['am1bcc', 'am1bccelf10'] + The partial charge method to employ. + Options include `am1bcc`, `am1bccelf10`. + toolkit_registry : ToolkitRegistry + Toolkit registry to use for assigning partial charges. + This strictly limits available toolkit wrappers by + overwriting the global registry during the partial charge + assignment stage. + + Raises + ------ + ValueError + If the ``offmol`` does not have any conformers. + """ + if offmol.n_conformers == 0: + errmsg = "method expects at least one conformer" + raise ValueError(errmsg) + + # We are being overly cautious by both passing the + # registry and applying the manager here - this is + # to avoid issues like: + # https://github.com/openforcefield/openff-nagl/issues/69 + with toolkit_registry_manager(toolkit_registry): + offmol.assign_partial_charges( + partial_charge_method=partial_charge_method, + use_conformers=offmol.conformers, + toolkit_registry=toolkit_registry + ) + + +def _generate_offmol_conformers( + offmol: OFFMol, + max_conf: int, + toolkit_registry: ToolkitRegistry, + generate_n_conformers: Optional[int], +) -> None: + """ + Helper method for OFF Molecule conformer generation in charge assignment. + + Parameters + ---------- + offmol : openff.toolkit.Molecule + OpenFF Molecule to generate conformers for + max_conf : int + The maximum number of conformers supported by requested charge method. + toolkit_registry : ToolkitRegistry + Toolkit registry to use for generating conformers. + This strictly limits available toolkit wrappers by + overwriting the global registry during the conformer generation step. + generate_n_conformers : Optional[int] + The number of conformers to generate. If ``None``, the existing + conformers are retained & used. + + Raises + ------ + ValueError + If the ``generate_n_conformers`` is ``None`` and there are either + no conformers or more than ``max_conf`` conformers associated with + the input ``offmol``. + If ``generate_n_conformers`` is greater than the value of ``max_conf``. + """ + # Check number of conformers if generate_n_conformers is None and return + if generate_n_conformers is None: + if offmol.n_conformers == 0: + errmsg = ("No conformers are associated with input OpenFF " + "Molecule. Need at least one for partial charge " + "assignment") + raise ValueError(errmsg) + if offmol.n_conformers > max_conf: + errmsg = ("OpenFF Molecule has too many conformers: " + f"{offmol.n_conformers}, selected partial charge " + f"method can only support a maximum of {max_conf} " + "conformers.") + raise ValueError(errmsg) + return + + + # Check that generate_n_conformers < max_conf + if generate_n_conformers > max_conf: + errmsg = (f"{generate_n_conformers} conformers were requested " + "for partial charge generation, but the selected " + "method only supports up to {max_conf} conformers.") + raise ValueError(errmsg) + + # Generate conformers + + # OpenEye tk needs cis carboxylic acids + make_carbox_cis = any( + [isinstance(i, OpenEyeToolkitWrapper) + for i in toolkit_registry.registered_toolkits] + ) + + # We are being overly cautious by both passing the + # registry and applying the manager here - this is + # to avoid issues like: + # https://github.com/openforcefield/openff-nagl/issues/69 + with toolkit_registry_manager(toolkit_registry): + offmol.generate_conformers( + n_conformers=generate_n_conformers, + rms_cutoff=0.25 * unit.angstrom, + make_carboxylic_acids_cis=make_carbox_cis, + toolkit_registry=toolkit_registry, + ) + + +def _get_toolkit_registry( + toolkit_backend: Literal['ambertools', 'openeye', 'rdkit'], + method_dict: dict[str, Union[Callable, int, list[str], dict[str, str]]]] +) -> ToolkitRegistry: + """ + Helper method for getting a ToolkitRegistry based on a user selection. + + Parameters + ---------- + toolkit_backend : Literal['ambertools', 'openeye', 'rdkit'] + Selected toolkit backend. + method_dict : dict[str, Union[Callable, int, list[str], dict[str, str]]]] + A dictionary containing the allowable parameters of a given partial + charge method. + + Return + ------ + toolkits : ToolkitRegistry + A ToolkitRegistry with relevant toolkit backends registered. + + Raises + ------ + ValueError + If the selected ``toolkit_backend`` is not compatible with the partial + charge method. + ImportError + If ``nagl`` or ``espaloma`` are selected but the relevant package is not + installed. + """ + + if toolkit_backend.lower() not in method_dict['backends']: + errmsg = (f"Selected toolkit_backend ({toolkit_backend}) cannot " + f"be used with selected method ({method}). Available " + f"backends are: {method_dict['backends']}") + raise ValueError(errmsg) + + toolkits = BACKEND_OPTIONS[toolkit_backend.lower()] + + # Check for optional packages and add additional toolkit wrappers + if method.lower() == 'nagl': + if not HAS_NAGL: + errmsg = "NAGL partial charge method requested but not installed" + raise ImportError(errmsg) + + toolkits.add_toolkit(NAGLToolkitWrapper()) + + if method.lower() == 'espaloma': + if not HAS_ESPALOMA: + errmsg = ("Espaloma partial charge method requested " + "but not installed") + raise ImportError(errmsg) + + toolkits.add_toolkit(EspalomaChargeToolkitWrapper()) + + return toolkits + + +def assign_offmol_partial_charges( + offmol: OFFMol, + overwrite: bool = False, + method: Literal['am1bcc', 'am1bccelf10', 'nagl', 'espaloma'], + toolkit_backend: Literal['ambertools', 'openeye', 'rdkit'], + generate_n_conformers: Optional[int], + nagl_model: Optional[str], +) -> None: + """ + Assign partial charges to an OpenFF Molecule based on a selected method. + + Parameters + ---------- + offmol : openff.toolkit.Molecule + The Molecule to assign partial charges to. + overwrite : bool + Whether or not to overwrite any existing non-zero partial charges. + Note that zeroed charges will always be + method : Literal['am1bcc', 'am1bccelf10', 'nagl', 'espaloma'] + Partial charge assignement method. + Supported methods include; am1bcc, am1bccelf10, nagl, and espaloma. + toolkit_backend : Literal['ambertools', 'openeye', 'rdkit'] + OpenFF toolkit backend employed for charge generation. + Supported options: + * ``ambertools``: selects both the AmberTools and RDKit Toolkit Wrapper + * ``openeye``: selects the OpenEye toolkit Wrapper + * ``rdkit``: selects the RDKit toolkit Wrapper + Note that the ``rdkit`` backend cannot be used for `am1bcc` or + ``am1bccelf10`` partial charge methods. + generate_n_conformers : Optional[int] + Number of conformers to generate for partial charge generation. + If ``None`` (default), the input conformer will be used. + Values greater than 1 can only be used alongside ``am1bccelf10``. + nagl_model : Optional[str] + The NAGL model to use for charge assignment if method is ``nagl``. + If ``None``, the latest am1bcc NAGL charge model is used. + + Raises + ------ + ValueError + If the ``toolkit_backend`` is not suported by the selected ``method``. + If ``generate_n_conformers`` is ``None``, but the input ``offmol`` + has no associated conformers. + If the number of conformers passed or generated exceeds the number + of conformers selected by the partial charge ``method``. + ImportError + If either the ``nagl`` or ``espaloma`` charge methods are selected + but their respective packages cannot be installed. + """ + + # If you have non-zero charges and not overwriting, just return + if (offmol.partial_charges is not None and np.any(offmol.partial_charges)): + if not overwrite: + return + + # Dictionary for each available charge method + # The idea of this pattern is to allow for maximum flexibility by + # allowing for swapping out method calls as necessary. + # + # Must include: + # 1. `confgen_func`: the conformer generation method + # 2. `charge_func`: the partial charge assignment method + # 2. `backends`: the allowed backends for the method + # 3. `max_conf`: maximum number of allowed conformations for the method + # 4. `charge_extra_kwargs`: any additional kwargs to be passed to the + # partial charge assignment method beyond the input offmol and + # the toolkitregistry + CHARGE_METHODS = { + "am1bcc": { + "confgen_func": _generate_offmol_conformers, + "charge_func": assign_offmol_amb1bcc_charges, + "backends": ['ambertools', 'openeye'], + "max_conf": 1, + "charge_extra_kwargs": {'partial_charge_method': 'am1bcc'}, + }, + "am1bccelf10": { + "confgen_func": _generate_offmol_conformers, + "charge_func": assign_offmol_amb1bcc_charges, + "backends": ['openeye'], + "max_conf": None, + "charge_extra_kwargs": {'partial_charge_kmethod': 'am1bccelf10'}, + }, + "nagl": { + "confgen_func": _generate_offmol_conformers, + "charge_func": assign_offmol_nagl_charges, + "backends": ['openeye', 'rdkit', 'ambertools'], + "max_conf": 1, + "charge_extra_kwargs": {"model": nagl_model}, + }, + "espaloma": { + "confgen_func": _generate_offmol_conformers, + "charge_func": assign_offmol_espaloma_charges, + "backends": ['openeye', 'rdkit', 'ambertools'], + "max_conf": 1, + "charge_extra_kwargs": {}, + }, + } + + toolkits = _get_toolkit_registry( + toolkit_backend, CHARGE_METHODS[method.lower()] + ) + + # We make a copy of the molecule since we're going to modify conformers + offmol_copy = copy.deepcopy(offmol) + + # Generate conformers - note this method may differ based on the partial + # charge method employed + CHARGE_METHODS[method.lower()]['confgen_func']( + offmol=offmol_copy, + max_conf=CHARGE_METHODS[method.lower()]['max_conf'], + toolkit_registry=toolkits, + generate_n_conformers=generate_n_conformers, + ) + + # Call selected method to assign partial charges + CHARGE_METHODS[method.lower()]['charge_func']( + offmol=offmol_copy, + toolkit_registry=toolkit_backend, + **CHARGE_METHODS[method.lower()]['charge_extra_kwargs'], + ) + + # Copy partial charges back + offmol.partial_charges = offmol_copy.partial_charges diff --git a/openfe/protocols/openmm_utils/system_creation.py b/openfe/protocols/openmm_utils/system_creation.py index 36702c980..dcc7039c6 100644 --- a/openfe/protocols/openmm_utils/system_creation.py +++ b/openfe/protocols/openmm_utils/system_creation.py @@ -259,235 +259,3 @@ def _add_small_mol(comp, r.name = 'HOH' return system_modeller, component_resids - - -def _get_toolkit_wrapper_charge_backend(selection: str): - """ - Get a ToolkitWrapper for a given charge backend selection. - - Parameters - ---------- - selection : str - The charge backend selected. Supported entries are - `oechem` and `ambertools`. - - Raises - ------ - ValueError - If an unrecognised charge backend selection is passed. - """ - available_backends = { - 'oechem': OpenEyeToolkitWrapper, - 'ambertools': AmberToolsToolkitWrapper, - } - try: - toolkitwrapper = available_backends[selection.lower()] - except KeyError: - errmsg = (f"An unknown charge backend was requested {selection} " - "available backend options are: {available_backends.keys()}") - raise ValueError(errmsg) - - return toolkitwrapper - - -def assign_am1bcc_charges( - offmol: OFFMol, - charge_backend: str = 'ambertools', - conformer: Optional[Iterable[offunit.Quantity]] = None -) -> None: - """ - Assign AM1BCC charges using a given toolkit. - - Parameters - ---------- - offmol: openff.toolkit.Molecule - The Molecule to assign AM1BCC charges for. - charge_backend : str - Which backend to use to generate charges. Available options are: - - * `ambertools`: Use AmberTools' antechamber to generate charges. - * `oechem`: Use the OpenEye toolkit to generate charges. - """ - backend = _get_toolkit_wrapper_charge_backend(charge_backend) - - try: - offmol.assign_partial_charges( - partial_charge_method='am1bcc', - use_conformers=conformer, - toolkit_registry=backend(), - ) - # if we get a confgen failure fallback to using the existing conformer - except ValueError: - offmol.assign_partial_charges( - partial_charge_method='am1bcc', - use_conformers=offmol.conformers, - toolkit_registry=backend(), - ) - - -def assign_nagl_am1bcc_charges( - offmol: OFFMol, - nagl_model: Optional[str] = "openff-gnn-am1bcc-0.0.1-rc.1.pt" -) -> None: - """ - Assign partial charges using the NAGL ML Model. - - Parameters - ---------- - offmol: openff.toolkit.Molecule - The Molecule to assign AM1BCC charges for. - nagl_model : Optional[str] - The nagl model to use for partial charge assignment. - If None, will use latest available model. - """ - if not HAS_NAGL: - errmsg = ("The NAGLToolkitWrapper is not available, you may be using " - "and older version of the OpenFF toolkit - you need 0.14.4 " - "or above.") - raise ImportError(errmsg) - - if nagl_model is None: - # It's not fully clear that the models will always be sort ordered - # see: https://github.com/openforcefield/openff-nagl-models/issues/12 - from openff.nagl_models import list_available_nagl_models - nagl_model = list_available_nagl_models()[-1] - - offmol.assign_partial_charges( - partial_charge_method=nagl_model, - toolkit_registry=NAGLToolkitWrapper(), - ) - - -def assign_am1bccelf10_charges( - offmol: OFFMol, - charge_backend: str = 'ambertools', - ambertools_generate_n_conformers: int = 500, -) -> None: - """ - Assign AM1BCC charges using a given toolkit. - - Parameters - ---------- - offmol : openff.toolkit.Molecule - The Molecule to assign AM1BCCELF10 charges for. - charge_backend : str - Which backend to use to generate charges. Available options are: - - * `ambertools`: Use AmberTools' antechamber to generate charges. - * `oechem`: Use the OpenEye toolkit to generate charges. - - ambertools_generate_n_conformers : int - The number of conformers to initially generate for elf10 selection. - Note: this is only used by the `ambertools` backend option. - """ - backend = _get_toolkit_wrapper_charge_backend(charge_backend) - - if charge_backend.lower() == 'oechem': - offmol.assign_partial_charges( - partial_charge_method='am1bccelf10', - toolkit_registry=backend(), - ) - - else: - # make a copy of the offmol to avoid overwriting conformers - # TODO: in tests ensure that the offmol conformer doesn't change - # after charge asisgnment for any of these methods! - offmol_copy = OFFMol(offmol) - - # We generate conformers using RDKit to be consistent - offmol_copy.generate_conformers( - # The OFF recommended default for OpenEye is 500 - n_conformers=ambertools_generate_n_conformers, - rms_cutoff=0.25 * offunit.angstrom, - toolkit_registry=RDKitToolkitWrapper() - ) - - # Next we apply the elf10 conformer selection - offmol_copy.apply_elf_conformer_selection( - percentage=2, - limit=10, - rms_tolerance=0.05 * offunit.angstrom, # Should this be an option? - ) - - # Then we loop over the selected conformers - charges = np.zeros([offmol_copy.n_atoms]) - skipped_confs = 0 - - for conf in offmol_copy.conformers: - try: - offmol_copy.assign_partial_charges('am1bcc', use_conformers=[conf]) - except ValueError: - skipped_confs += 1 - wmsg = f"ELF10 warning: could not generate charges for conformer {conf}" - warnings.warn(wmsg) - logger.warning(wmsg) - else: - charges += offmol_copy.partial_charges - - if skipped_confs == len(offmol_copy.conformers): - errmsg = f"Could not generate charges for molecule {offmol}" - raise RuntimeError(errmsg) - - charges /= (len(offmol_copy.conformers) - skipped_confs) - - offmol.partial_charges = charges - - -def assign_offmol_partial_charges( - offmol, - method: str, - charge_backend: str = "ambertools", - use_conformer: bool = True, - ambertools_elf_generate_n_conformers: int = 500, - nagl_model: Optional[str] = "openff-gnn-am1bcc-0.0.1-rc.1.pt" -) -> None: - """ - Assign partial charges to an OpenFF Molecule based on selected method. - - - Parameters - ---------- - offmol : openff.toolkit.Molecule - The Molecule to assign charges for. - method : str - The method to use for charge assignement. - Supported methods include: `am1bcc`, `am1bccelf10`, and `nagl`. - charge_backend : str - The charge backend used for `am1bcc` or `am1bccelf10` charges. - Default is `ambertools`. - use_conformer : bool - If method is `am1bcc`, whether or not to use the existing - conformer for charge generation. Default True. - ambertools_elf_generate_n_conformers : int - If method is `am1bccelf10` and charge_backend is `ambertools`, - the number of initial conformers to generate prior to ELF10 - filtering. Default 500. - nagl_model : Optional[str] - The NAGL model to use for charge assignment if method is `nagl`. - If None, the last model returned by - openff.nagl_model.list_available_models will be used. - Default to openff-gnn-am1bcc-0.0.1-rc.1.pt - - Raises - ------ - ValueError - If an unknown charge method is provided. - """ - if method.lower() == 'am1bcc': - if use_conformer: - conformer = offmol.conformers - else: - conformer = None - - assign_am1bcc_charges(offmol, charge_backend, conformer) - - elif method.lower() == 'am1bccelf10': - assign_am1bccelf10_charges( - offmol, charge_backend, ambertools_elf_generate_n_conformers - ) - elif method.lower() == 'nagl': - assign_nagl_am1bcc_charges(offmol, nagl_model) - else: - errmsg = (f"Unknown charge method: {method} requested. " - "Available methods are: `am1bcc`, `am1bccelf10`, and `nagl`") - raise ValueError(errmsg) From 3d3825ef8512672a3e965cafd858619aaa973f75 Mon Sep 17 00:00:00 2001 From: IAlibay Date: Tue, 6 Feb 2024 13:37:46 +0000 Subject: [PATCH 014/118] Add OpenFFPartialChargeSettings --- openfe/protocols/openmm_utils/omm_settings.py | 97 +++++++++++++++++++ 1 file changed, 97 insertions(+) diff --git a/openfe/protocols/openmm_utils/omm_settings.py b/openfe/protocols/openmm_utils/omm_settings.py index 9bcbcb41b..de4e7277a 100644 --- a/openfe/protocols/openmm_utils/omm_settings.py +++ b/openfe/protocols/openmm_utils/omm_settings.py @@ -106,6 +106,103 @@ def is_positive_distance(cls, v): return v +class BasePartialChargeSettings(SettingsBaseModel): + """ + Base class for partial charge assignment. + """ + class Config: + arbitrary_types_allowed = True + + +class OpenFFPartialChargeSettings(BasePartialChargeSettings): + """ + Settings for controlling partial charge assignment using the OpenFF tooling + """ + partial_charge_method: Literal['am1bcc', 'am1bccelf10', 'nagl', 'espaloma'] = 'am1bcc' + """ + Selection of method for partial charge generation. + + Description of options + ---------------------- + ``am1bcc``: + Generate partial charges using the AM1-BCC approach, as detailed + by Araz Jalkalian et al. J. Comp. Chem. 2000. + AM1-BCC charges are either assigned using AmberTools (via SQM) + if ``off_toolkit_backend`` is set to ``ambertools`, or + using the OpenEye Toolkit (via Quacpac) if ``off_toolkit_backend`` + is set to ``openeye``. A maximum of one conformer is allowed. + + ``am1bccelf10``: + Assign AM1-BCC partialk charges using the `ELF10 method + `_ + This is only currently possible via the OpenEye toolkit + if setting ``off_toolkit_backend`` to ``openeye``. + We recommend setting ``generate_n_conformers`` to at least `500`. + + ``nagl``: + Assign partial charges using the `OpenFF NAGL ML method + `_ + All ``off_toolkit_backend`` options are supported. + A maximum of one conformer is allowed. + + ``espaloma``: + Assign partial charges using the `Espaloma Charge method + `_ + All `off_toolkit_backend`` options are supported. + A maximum of one conformer is allowed. + + """ + off_toolkit_backend: Literal['ambertools', 'openeye', 'rdkit'] = 'ambertools' + """ + The OpenFF toolkit registry backend to use for partial charge generation. + + + OFF backend selection options + ----------------------------- + + The following are set depending on the option chosen: + * ``ambertools``: this will limit partial charge generation to using + a mixture of AmberTools and RDKit. + * ``openeye``: this will limit partial charge generation to using + the OpenEye toolkit. + * ``rdkit``: this will limit partial charge generation to using + the RDKit toolkit. Note that this alone cannot be used for conventionla + am1bcc partial charge generation, but is usually used in combination with + the ``nagl`` or ``espaloma`` ``partial_charge_method`` selections. See + below for more information. + + + Behaviour with ``nagl`` and ``espaloma`` + ---------------------------------------- + + When setting ``partial_charge_method`` to either ``nagl`` or ``espaloma``, + the toolkit registry is modified by adding the :class:`NAGLToolkitWrapper` + or :class:`EspalomaToolkitWrapper` entries as necessary. + + When using these methods we recommend setting the ``off_toolkit_backend`` + to ``rdkit``. + """ + generate_n_conformers: Optional[int] = None + """ + Number of conformers to generate as part of the partial charge assignement. + + If ``None`` (default), the existing conformer of the input + SmallMoleculeComponent will be used. + + Values greater than 1 or ``None`` are only allowed when calculating + partial charges through ``am1bccelf10``. See ``partial_charge_method``'s + ``Description of options`` documentation. + """ + nagl_model: Optional[str] = None + """ + The `NAGL `_ model to use + for partial charge assignment. + + If ``None`` (default) and ``partial_charge_method`` is set to ``nagl``, + the latest available production am1bcc charge model will be used. + """ + + class AlchemicalSamplerSettings(SettingsBaseModel): """Settings for the Equilibrium Alchemical sampler, currently supporting either MultistateSampler, SAMSSampler or ReplicaExchangeSampler. From 5d5eb19d7462ca0150a9bba2951e10d4d2f80b4a Mon Sep 17 00:00:00 2001 From: IAlibay Date: Tue, 6 Feb 2024 19:45:39 +0000 Subject: [PATCH 015/118] Update for new partial charge settings --- openfe/protocols/openmm_afe/base.py | 26 +++++--- .../openmm_afe/equil_afe_settings.py | 12 +++- .../openmm_afe/equil_solvation_afe_method.py | 6 ++ .../protocols/openmm_md/plain_md_methods.py | 12 ++-- .../protocols/openmm_md/plain_md_settings.py | 3 +- .../protocols/openmm_rfe/equil_rfe_methods.py | 6 +- .../openmm_rfe/equil_rfe_settings.py | 5 +- .../openmm_utils/charge_generation.py | 62 ++++++++++++------- openfe/protocols/openmm_utils/omm_settings.py | 4 +- 9 files changed, 93 insertions(+), 43 deletions(-) diff --git a/openfe/protocols/openmm_afe/base.py b/openfe/protocols/openmm_afe/base.py index a215afc06..1d3ae8e9f 100644 --- a/openfe/protocols/openmm_afe/base.py +++ b/openfe/protocols/openmm_afe/base.py @@ -55,11 +55,12 @@ SolvationSettings, AlchemicalSamplerSettings, OpenMMEngineSettings, IntegratorSettings, SimulationSettings, LambdaSettings, + BasePartialChargeSettings, OpenFFPartialChargeSettings, ) from openfe.protocols.openmm_rfe._rfe_utils import compute from ..openmm_utils import ( settings_validation, system_creation, - multistate_analysis + multistate_analysis, charge_generation ) logger = logging.getLogger(__name__) @@ -287,7 +288,7 @@ def _get_system_generator( @staticmethod def _assign_partial_charges( - charge_settings: OpenFFPartialChargeSettings + partial_charge_settings: OpenFFPartialChargeSettings, smc_components: dict[SmallMoleculeComponent, OFFMolecule], ) -> None: """ @@ -302,13 +303,13 @@ def _assign_partial_charges( SmallMoleculeComponent. """ for mol in smc_components.values(): - charge_generation.assign_partial_charges( + charge_generation.assign_offmol_partial_charges( offmol=mol, overwrite=False, - method=charge_settings.partial_charge_method, - toolkit_backend=charge_settings.off_toolkit_backend, - generate_n_conformers=charge_settings.number_of_conformers, - nagl_model=charge_settings.nagl_model, + method=partial_charge_settings.partial_charge_method, + toolkit_backend=partial_charge_settings.off_toolkit_backend, + generate_n_conformers=partial_charge_settings.number_of_conformers, + nagl_model=partial_charge_settings.nagl_model, ) def _get_modeller( @@ -317,7 +318,8 @@ def _get_modeller( solvent_component: Optional[SolventComponent], smc_components: dict[SmallMoleculeComponent, OFFMolecule], system_generator: SystemGenerator, - solvation_settings: SolvationSettings + solvation_settings: SolvationSettings, + partial_charge_settings: BasePartialChargeSettings, ) -> tuple[app.Modeller, dict[Component, npt.NDArray]]: """ Get an OpenMM Modeller object and a list of residue indices @@ -336,6 +338,9 @@ def _get_modeller( System Generator to parameterise this unit. solvation_settings : SolvationSettings Settings detailing how to solvate the system. + partial_charge_settings : BasePartialChargeSettings + Settings detailing how to assign partial charges to the + SMCs of the system. Returns ------- @@ -349,7 +354,7 @@ def _get_modeller( self.logger.info("Parameterizing molecules") # Assign partial charges to smcs - self._assign_partial_charges(charge_settings, smc_components) + self._assign_partial_charges(partial_charge_settings, smc_components) # TODO: guard the following from non-RDKit backends # force the creation of parameters for the small molecules @@ -871,7 +876,8 @@ def run(self, dry=False, verbose=True, # 4. Get modeller system_modeller, comp_resids = self._get_modeller( prot_comp, solv_comp, smc_comps, system_generator, - settings['solvation_settings'] + settings['solvation_settings'], + settings['charge_settings'], ) # 5. Get OpenMM topology, positions and system diff --git a/openfe/protocols/openmm_afe/equil_afe_settings.py b/openfe/protocols/openmm_afe/equil_afe_settings.py index 482dc2056..307828733 100644 --- a/openfe/protocols/openmm_afe/equil_afe_settings.py +++ b/openfe/protocols/openmm_afe/equil_afe_settings.py @@ -27,7 +27,9 @@ AlchemicalSamplerSettings, OpenMMEngineSettings, IntegratorSettings, - SimulationSettings + SimulationSettings, + BasePartialChargeSettings, + OpenFFPartialChargeSettings ) import numpy as np @@ -184,3 +186,11 @@ class Config: Simulation control settings, including simulation lengths and record-keeping for the solvent transformation. """ + + # Partial charge settings + partial_charge_settings: OpenFFPartialChargeSettings + """ + Settings for controlling how to assign partial charges, + including the partial charge assignment method, and the + number of conformers used to generate the partial charges. + """ diff --git a/openfe/protocols/openmm_afe/equil_solvation_afe_method.py b/openfe/protocols/openmm_afe/equil_solvation_afe_method.py index cecba32ac..3db9c8b59 100644 --- a/openfe/protocols/openmm_afe/equil_solvation_afe_method.py +++ b/openfe/protocols/openmm_afe/equil_solvation_afe_method.py @@ -54,6 +54,7 @@ SolvationSettings, AlchemicalSettings, LambdaSettings, AlchemicalSamplerSettings, OpenMMEngineSettings, IntegratorSettings, SimulationSettings, + OpenFFPartialChargeSettings, SettingsBaseModel, ) from ..openmm_utils import system_validation, settings_validation @@ -418,6 +419,7 @@ def _default_settings(cls): n_replicas=14, ), solvation_settings=SolvationSettings(), + partial_charge_settings=OpenFFPartialChargeSettings(), vacuum_engine_settings=OpenMMEngineSettings(), solvent_engine_settings=OpenMMEngineSettings(), integrator_settings=IntegratorSettings(), @@ -732,6 +734,7 @@ def _handle_settings(self) -> dict[str, SettingsBaseModel]: * forcefield_settings : OpenMMSystemGeneratorFFSettings * thermo_settings : ThermoSettings * system_settings : SystemSettings + * charge_settings : OpenFFPartialChargeSettings * solvation_settings : SolvationSettings * alchemical_settings : AlchemicalSettings * lambda_settings : LambdaSettings @@ -746,6 +749,7 @@ def _handle_settings(self) -> dict[str, SettingsBaseModel]: settings['forcefield_settings'] = prot_settings.forcefield_settings settings['thermo_settings'] = prot_settings.thermo_settings settings['system_settings'] = prot_settings.vacuum_system_settings + settings['charge_settings'] = prot_settings.partial_charge_settings settings['solvation_settings'] = prot_settings.solvation_settings settings['alchemical_settings'] = prot_settings.alchemical_settings settings['lambda_settings'] = prot_settings.lambda_settings @@ -818,6 +822,7 @@ def _handle_settings(self) -> dict[str, SettingsBaseModel]: * forcefield_settings : OpenMMSystemGeneratorFFSettings * thermo_settings : ThermoSettings * system_settings : SystemSettings + * charge_settings : OpenFFPartialChargeSettings * solvation_settings : SolvationSettings * alchemical_settings : AlchemicalSettings * lambda_settings : LambdaSettings @@ -832,6 +837,7 @@ def _handle_settings(self) -> dict[str, SettingsBaseModel]: settings['forcefield_settings'] = prot_settings.forcefield_settings settings['thermo_settings'] = prot_settings.thermo_settings settings['system_settings'] = prot_settings.solvent_system_settings + settings['charge_settings'] = prot_settings.partial_charge_settings settings['solvation_settings'] = prot_settings.solvation_settings settings['alchemical_settings'] = prot_settings.alchemical_settings settings['lambda_settings'] = prot_settings.lambda_settings diff --git a/openfe/protocols/openmm_md/plain_md_methods.py b/openfe/protocols/openmm_md/plain_md_methods.py index 6ea316aac..8a3a7b8ba 100644 --- a/openfe/protocols/openmm_md/plain_md_methods.py +++ b/openfe/protocols/openmm_md/plain_md_methods.py @@ -36,13 +36,15 @@ PlainMDProtocolSettings, SystemSettings, SolvationSettings, OpenMMEngineSettings, IntegratorSettings, SimulationSettingsMD, - RepeatSettings, + BasePartialChargeSettings, + OpenFFPartialChargeSettings, RepeatSettings, ) from openff.toolkit.topology import Molecule as OFFMolecule from openfe.protocols.openmm_rfe._rfe_utils import compute from openfe.protocols.openmm_utils import ( - system_validation, settings_validation, system_creation + system_validation, settings_validation, system_creation, + charge_generation, ) logger = logging.getLogger(__name__) @@ -124,6 +126,7 @@ def _default_settings(cls): ), system_settings=SystemSettings(), solvation_settings=SolvationSettings(), + partial_charge_settings=OpenFFPartialChargeSettings(), engine_settings=OpenMMEngineSettings(), integrator_settings=IntegratorSettings(), simulation_settings=SimulationSettingsMD( @@ -418,7 +421,7 @@ def _run_MD(simulation: openmm.app.Simulation, @staticmethod def _assign_partial_charges( - charge_settings: OpenFFPartialChargeSettings + charge_settings: OpenFFPartialChargeSettings, smc_components: dict[SmallMoleculeComponent, OFFMolecule], ) -> None: """ @@ -433,7 +436,7 @@ def _assign_partial_charges( SmallMoleculeComponent. """ for mol in smc_components.values(): - charge_generation.assign_partial_charges( + charge_generation.assign_offmol_partial_charges( offmol=mol, overwrite=False, method=charge_settings.partial_charge_method, @@ -492,6 +495,7 @@ def run(self, *, dry=False, verbose=True, system_settings: SystemSettings = protocol_settings.system_settings solvation_settings: SolvationSettings = \ protocol_settings.solvation_settings + charge_settings: BasePartialChargeSettings = protocol_settings.partial_charge_settings sim_settings: SimulationSettingsMD = \ protocol_settings.simulation_settings timestep = protocol_settings.integrator_settings.timestep diff --git a/openfe/protocols/openmm_md/plain_md_settings.py b/openfe/protocols/openmm_md/plain_md_settings.py index 09b4b3b4e..6b39c3236 100644 --- a/openfe/protocols/openmm_md/plain_md_settings.py +++ b/openfe/protocols/openmm_md/plain_md_settings.py @@ -10,7 +10,7 @@ from openfe.protocols.openmm_utils.omm_settings import ( Settings, SystemSettings, SolvationSettings, OpenMMEngineSettings, SimulationSettingsMD, - IntegratorSettings + IntegratorSettings, OpenFFPartialChargeSettings, BasePartialChargeSettings ) from gufe.settings import SettingsBaseModel @@ -31,6 +31,7 @@ class Config: # Things for creating the systems system_settings: SystemSettings solvation_settings: SolvationSettings + partial_charge_settings: OpenFFPartialChargeSettings # MD Engine things engine_settings: OpenMMEngineSettings diff --git a/openfe/protocols/openmm_rfe/equil_rfe_methods.py b/openfe/protocols/openmm_rfe/equil_rfe_methods.py index cdd5b942a..3aace5ac3 100644 --- a/openfe/protocols/openmm_rfe/equil_rfe_methods.py +++ b/openfe/protocols/openmm_rfe/equil_rfe_methods.py @@ -60,7 +60,7 @@ ) from ..openmm_utils import ( system_validation, settings_validation, system_creation, - multistate_analysis + multistate_analysis, charge_generation ) from . import _rfe_utils from ...utils import without_oechem_backend, log_system_probe @@ -584,7 +584,7 @@ def __init__(self, *, @staticmethod def _assign_partial_charges( - charge_settings: OpenFFPartialChargeSettings + charge_settings: OpenFFPartialChargeSettings, off_small_mols: dict[str, list[tuple[SmallMoleculeComponent, OFFMolecule]]], ) -> None: """ @@ -601,7 +601,7 @@ def _assign_partial_charges( for smc, mol in chain(off_small_mols['stateA'], off_small_mols['stateB'], off_small_mols['both']): - charge_generation.assign_partial_charges( + charge_generation.assign_offmol_partial_charges( offmol=mol, overwrite=False, method=charge_settings.partial_charge_method, diff --git a/openfe/protocols/openmm_rfe/equil_rfe_settings.py b/openfe/protocols/openmm_rfe/equil_rfe_settings.py index e71fbf18d..05bf67024 100644 --- a/openfe/protocols/openmm_rfe/equil_rfe_settings.py +++ b/openfe/protocols/openmm_rfe/equil_rfe_settings.py @@ -21,7 +21,8 @@ ) from openfe.protocols.openmm_utils.omm_settings import ( SystemSettings, SolvationSettings, AlchemicalSamplerSettings, - OpenMMEngineSettings, IntegratorSettings, SimulationSettings + OpenMMEngineSettings, IntegratorSettings, SimulationSettings, + BasePartialChargeSettings, OpenFFPartialChargeSettings ) try: @@ -120,6 +121,8 @@ class Config: """Simulation system settings including the long-range non-bonded method.""" solvation_settings: SolvationSettings """Settings for solvating the system.""" + partial_charge_settings: OpenFFPartialChargeSettings + """Settings for assigning partial charges to small molecules.""" # Alchemical settings lambda_settings: LambdaSettings diff --git a/openfe/protocols/openmm_utils/charge_generation.py b/openfe/protocols/openmm_utils/charge_generation.py index 7895e3fc3..6fa83e65f 100644 --- a/openfe/protocols/openmm_utils/charge_generation.py +++ b/openfe/protocols/openmm_utils/charge_generation.py @@ -7,15 +7,24 @@ from typing import Union, Optional, Literal, Callable import numpy as np from openff.toolkit import Molecule as OFFMol +from openff.toolkit.utils.base_wrapper import ToolkitWrapper from openff.toolkit.utils.toolkits import ( AmberToolsToolkitWrapper, OpenEyeToolkitWrapper, RDKitToolkitWrapper ) -from openff.utils.toolkit_registry import ( - toolkit_registry_manager, - ToolkitRegistry, -) +from openff.toolkit.utils.toolkit_registry import ToolkitRegistry + + +try: + from openff.toolkit.utils.toolkit_registry import ( + toolkit_registry_manager, + ) +except ImportError: + # toolkit_registry_manager was made non private in 0.14.4 + from openff.toolkit.utils.toolkit_registry import ( + _toolkit_registry_manager as toolkit_registry_manager + ) try: @@ -35,12 +44,14 @@ HAS_ESPALOMA = True -BACKEND_OPTIONS = { - "ambertools": ToolkitRegistry( - [RDKitToolkitWrapper(), AmberToolsToolkitWrapper()] - ), - "openeye": ToolkitRegistry([OpenEyeToolkitWrapper()]), - "rdkit": ToolkitRegistry([RDKitToolkitWrapper()]), +# Dictionary of lists for the various backend options we allow. +# Note: can't create the classes ahead of time in case we end +# up with a case where the tool is not available, e.g. if OpenEye tk +# is not installed. +BACKEND_OPTIONS: dict[str, list[ToolkitWrapper]] = { + "ambertools": [RDKitToolkitWrapper, AmberToolsToolkitWrapper], + "openeye": [OpenEyeToolkitWrapper], + "rdkit": [RDKitToolkitWrapper], } @@ -253,14 +264,19 @@ def _generate_offmol_conformers( def _get_toolkit_registry( + charge_method: Literal['am1bcc', 'am1bccelf10', 'nagl', 'espaloma'], toolkit_backend: Literal['ambertools', 'openeye', 'rdkit'], - method_dict: dict[str, Union[Callable, int, list[str], dict[str, str]]]] + method_dict: dict[str, Union[Callable, int, list[str], dict[str, str]]] ) -> ToolkitRegistry: """ Helper method for getting a ToolkitRegistry based on a user selection. Parameters ---------- + charge_method : Literal['am1bcc', 'am1bccelf10', 'nagl', 'espaloma'] + The partial charge method to be used. In the case of ``nagl`` + and ``espaloma``, adds extra ToolkitWrappers to the selected + toolkit_backend. toolkit_backend : Literal['ambertools', 'openeye', 'rdkit'] Selected toolkit backend. method_dict : dict[str, Union[Callable, int, list[str], dict[str, str]]]] @@ -288,17 +304,19 @@ def _get_toolkit_registry( f"backends are: {method_dict['backends']}") raise ValueError(errmsg) - toolkits = BACKEND_OPTIONS[toolkit_backend.lower()] + toolkits = ToolkitRegistry( + [i() for i in BACKEND_OPTIONS[toolkit_backend.lower()]] + ) # Check for optional packages and add additional toolkit wrappers - if method.lower() == 'nagl': + if charge_method.lower() == 'nagl': if not HAS_NAGL: errmsg = "NAGL partial charge method requested but not installed" raise ImportError(errmsg) toolkits.add_toolkit(NAGLToolkitWrapper()) - if method.lower() == 'espaloma': + if charge_method.lower() == 'espaloma': if not HAS_ESPALOMA: errmsg = ("Espaloma partial charge method requested " "but not installed") @@ -311,7 +329,7 @@ def _get_toolkit_registry( def assign_offmol_partial_charges( offmol: OFFMol, - overwrite: bool = False, + overwrite: bool, method: Literal['am1bcc', 'am1bccelf10', 'nagl', 'espaloma'], toolkit_backend: Literal['ambertools', 'openeye', 'rdkit'], generate_n_conformers: Optional[int], @@ -326,7 +344,7 @@ def assign_offmol_partial_charges( The Molecule to assign partial charges to. overwrite : bool Whether or not to overwrite any existing non-zero partial charges. - Note that zeroed charges will always be + Note that zeroed charges will always be overwritten. method : Literal['am1bcc', 'am1bccelf10', 'nagl', 'espaloma'] Partial charge assignement method. Supported methods include; am1bcc, am1bccelf10, nagl, and espaloma. @@ -379,14 +397,14 @@ def assign_offmol_partial_charges( CHARGE_METHODS = { "am1bcc": { "confgen_func": _generate_offmol_conformers, - "charge_func": assign_offmol_amb1bcc_charges, + "charge_func": assign_offmol_am1bcc_charges, "backends": ['ambertools', 'openeye'], "max_conf": 1, "charge_extra_kwargs": {'partial_charge_method': 'am1bcc'}, }, "am1bccelf10": { "confgen_func": _generate_offmol_conformers, - "charge_func": assign_offmol_amb1bcc_charges, + "charge_func": assign_offmol_am1bcc_charges, "backends": ['openeye'], "max_conf": None, "charge_extra_kwargs": {'partial_charge_kmethod': 'am1bccelf10'}, @@ -401,14 +419,16 @@ def assign_offmol_partial_charges( "espaloma": { "confgen_func": _generate_offmol_conformers, "charge_func": assign_offmol_espaloma_charges, - "backends": ['openeye', 'rdkit', 'ambertools'], + "backends": ['rdkit', 'ambertools'], "max_conf": 1, "charge_extra_kwargs": {}, }, } toolkits = _get_toolkit_registry( - toolkit_backend, CHARGE_METHODS[method.lower()] + method.lower(), + toolkit_backend, + CHARGE_METHODS[method.lower()] ) # We make a copy of the molecule since we're going to modify conformers @@ -426,7 +446,7 @@ def assign_offmol_partial_charges( # Call selected method to assign partial charges CHARGE_METHODS[method.lower()]['charge_func']( offmol=offmol_copy, - toolkit_registry=toolkit_backend, + toolkit_registry=toolkits, **CHARGE_METHODS[method.lower()]['charge_extra_kwargs'], ) diff --git a/openfe/protocols/openmm_utils/omm_settings.py b/openfe/protocols/openmm_utils/omm_settings.py index de4e7277a..13deaa541 100644 --- a/openfe/protocols/openmm_utils/omm_settings.py +++ b/openfe/protocols/openmm_utils/omm_settings.py @@ -137,7 +137,7 @@ class OpenFFPartialChargeSettings(BasePartialChargeSettings): `_ This is only currently possible via the OpenEye toolkit if setting ``off_toolkit_backend`` to ``openeye``. - We recommend setting ``generate_n_conformers`` to at least `500`. + We recommend setting ``number_of_conformers`` to at least `500`. ``nagl``: Assign partial charges using the `OpenFF NAGL ML method @@ -182,7 +182,7 @@ class OpenFFPartialChargeSettings(BasePartialChargeSettings): When using these methods we recommend setting the ``off_toolkit_backend`` to ``rdkit``. """ - generate_n_conformers: Optional[int] = None + number_of_conformers: Optional[int] = None """ Number of conformers to generate as part of the partial charge assignement. From 28a903a7676a1ac4760da25ffc045730b8ba311a Mon Sep 17 00:00:00 2001 From: IAlibay Date: Tue, 6 Feb 2024 20:18:27 +0000 Subject: [PATCH 016/118] remove extra SimulationSettings --- openfe/protocols/openmm_afe/equil_afe_settings.py | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/openfe/protocols/openmm_afe/equil_afe_settings.py b/openfe/protocols/openmm_afe/equil_afe_settings.py index 983d31a7f..20bc7c873 100644 --- a/openfe/protocols/openmm_afe/equil_afe_settings.py +++ b/openfe/protocols/openmm_afe/equil_afe_settings.py @@ -25,9 +25,8 @@ SolvationSettings, OpenMMEngineSettings, IntegratorSettings, - SimulationSettings, BasePartialChargeSettings, - OpenFFPartialChargeSettings + OpenFFPartialChargeSettings, OutputSettings, ) import numpy as np From 301d92ec999fe0c54c5f806139c21c1e6a69b736 Mon Sep 17 00:00:00 2001 From: IAlibay Date: Tue, 6 Feb 2024 20:20:32 +0000 Subject: [PATCH 017/118] move imports around --- openfe/protocols/openmm_afe/base.py | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/openfe/protocols/openmm_afe/base.py b/openfe/protocols/openmm_afe/base.py index e21f2aa11..aeb1dd4fb 100644 --- a/openfe/protocols/openmm_afe/base.py +++ b/openfe/protocols/openmm_afe/base.py @@ -51,12 +51,14 @@ from openfe.protocols.openmm_utils.omm_settings import ( SettingsBaseModel, ) +from openfe.protocols.openmm_utils.omm_settings import ( + BasePartialChargeSettings, +) from openfe.protocols.openmm_afe.equil_afe_settings import ( SolvationSettings, MultiStateSimulationSettings, OpenMMEngineSettings, IntegratorSettings, LambdaSettings, OutputSettings, - ThermoSettings, BasePartialChargeSettings, - OpenFFPartialChargeSettings, + ThermoSettings, OpenFFPartialChargeSettings, ) from openfe.protocols.openmm_rfe._rfe_utils import compute from ..openmm_utils import ( From 4c97c20e9e5dc626111d4d9128d948c356f5d01a Mon Sep 17 00:00:00 2001 From: IAlibay Date: Tue, 6 Feb 2024 20:23:10 +0000 Subject: [PATCH 018/118] switch imports around --- openfe/protocols/openmm_md/plain_md_methods.py | 5 ++++- openfe/protocols/openmm_md/plain_md_settings.py | 2 +- 2 files changed, 5 insertions(+), 2 deletions(-) diff --git a/openfe/protocols/openmm_md/plain_md_methods.py b/openfe/protocols/openmm_md/plain_md_methods.py index a90af5e60..5023a3633 100644 --- a/openfe/protocols/openmm_md/plain_md_methods.py +++ b/openfe/protocols/openmm_md/plain_md_methods.py @@ -32,10 +32,13 @@ settings, ChemicalSystem, SmallMoleculeComponent, ProteinComponent, SolventComponent ) +from openfe.protocols.openmm_utils.omm_settings import ( + BasePartialChargeSettings, +) from openfe.protocols.openmm_md.plain_md_settings import ( PlainMDProtocolSettings, SolvationSettings, OpenMMEngineSettings, - BasePartialChargeSettings, OpenFFPartialChargeSettings, + OpenFFPartialChargeSettings, IntegratorSettings, MDSimulationSettings, MDOutputSettings, ) from openff.toolkit.topology import Molecule as OFFMolecule diff --git a/openfe/protocols/openmm_md/plain_md_settings.py b/openfe/protocols/openmm_md/plain_md_settings.py index 931ca530b..06ab4f707 100644 --- a/openfe/protocols/openmm_md/plain_md_settings.py +++ b/openfe/protocols/openmm_md/plain_md_settings.py @@ -11,7 +11,7 @@ Settings, SolvationSettings, OpenMMEngineSettings, MDSimulationSettings, IntegratorSettings, MDOutputSettings, - OpenFFPartialChargeSettings, BasePartialChargeSettings, + OpenFFPartialChargeSettings ) from gufe.settings import SettingsBaseModel try: From 37cb4094b9c2ec9c4b5a18be5457aa572094101e Mon Sep 17 00:00:00 2001 From: IAlibay Date: Tue, 6 Feb 2024 20:28:10 +0000 Subject: [PATCH 019/118] clean up old system_creation imports --- .../protocols/openmm_utils/system_creation.py | 22 ++----------------- 1 file changed, 2 insertions(+), 20 deletions(-) diff --git a/openfe/protocols/openmm_utils/system_creation.py b/openfe/protocols/openmm_utils/system_creation.py index dd22a720a..e67a6862c 100644 --- a/openfe/protocols/openmm_utils/system_creation.py +++ b/openfe/protocols/openmm_utils/system_creation.py @@ -4,22 +4,14 @@ Reusable utility methods to create Systems for OpenMM-based alchemical Protocols. """ -import warnings -import logging import numpy as np import numpy.typing as npt from openmm import app, MonteCarloBarostat from openmm import unit as omm_unit from openff.toolkit import Molecule as OFFMol -from openff.toolkit.utils.toolkits import ( - AmberToolsToolkitWrapper, - OpenEyeToolkitWrapper, - RDKitToolkitWrapper, -) from openff.units.openmm import to_openmm, ensure_quantity -from openff.units import unit as offunit from openmmforcefields.generators import SystemGenerator -from typing import Optional, Iterable +from typing import Optional from pathlib import Path from gufe.settings import OpenMMSystemGeneratorFFSettings, ThermoSettings from gufe import ( @@ -30,17 +22,6 @@ ) -try: - from openff.toolkit.utils.nagl_wrapper import NAGLToolkitWrapper -except ImportError: - HAS_NAGL = False -else: - HAS_NAGL = True - - -logger = logging.getLogger(__name__) - - def get_system_generator( forcefield_settings: OpenMMSystemGeneratorFFSettings, thermo_settings: ThermoSettings, @@ -256,3 +237,4 @@ def _add_small_mol(comp, r.name = 'HOH' return system_modeller, component_resids + From d89addce357e394e57f35004e7894611a6a929c1 Mon Sep 17 00:00:00 2001 From: IAlibay Date: Tue, 6 Feb 2024 20:34:42 +0000 Subject: [PATCH 020/118] typo and some imports --- openfe/protocols/openmm_rfe/equil_rfe_methods.py | 7 +++++-- openfe/protocols/openmm_rfe/equil_rfe_settings.py | 2 +- 2 files changed, 6 insertions(+), 3 deletions(-) diff --git a/openfe/protocols/openmm_rfe/equil_rfe_methods.py b/openfe/protocols/openmm_rfe/equil_rfe_methods.py index 8ec41343b..ab2798f69 100644 --- a/openfe/protocols/openmm_rfe/equil_rfe_methods.py +++ b/openfe/protocols/openmm_rfe/equil_rfe_methods.py @@ -56,7 +56,10 @@ SolvationSettings, AlchemicalSettings, LambdaSettings, MultiStateSimulationSettings, OpenMMEngineSettings, IntegratorSettings, OutputSettings, - BasePartialChargeSettings, OpenFFPartialChargeSettings, + OpenFFPartialChargeSettings, +) +from openfe.protocols.openmm_utils.omm_settings import ( + BasePartialChargeSettings, ) from ..openmm_utils import ( system_validation, settings_validation, system_creation, @@ -662,7 +665,7 @@ def run(self, *, dry=False, verbose=True, sampler_settings: MultiStateSimulationSettings = protocol_settings.simulation_settings output_settings: OutputSettings = protocol_settings.output_settings integrator_settings: IntegratorSettings = protocol_settings.integrator_settings - charge_settings: BasePartialchargeSettings = protocol_settings.partial_charge_settings + charge_settings: BasePartialChargeSettings = protocol_settings.partial_charge_settings # is the timestep good for the mass? settings_validation.validate_timestep( diff --git a/openfe/protocols/openmm_rfe/equil_rfe_settings.py b/openfe/protocols/openmm_rfe/equil_rfe_settings.py index e28238e61..45d6dab37 100644 --- a/openfe/protocols/openmm_rfe/equil_rfe_settings.py +++ b/openfe/protocols/openmm_rfe/equil_rfe_settings.py @@ -22,7 +22,7 @@ SolvationSettings, MultiStateSimulationSettings, OpenMMEngineSettings, IntegratorSettings, OutputSettings, - BasePartialChargeSettings, OpenFFPartialChargeSettings + OpenFFPartialChargeSettings ) try: From 974a48bb0a228c8ee6f88a29140c982cb48e7225 Mon Sep 17 00:00:00 2001 From: IAlibay Date: Tue, 6 Feb 2024 21:43:36 +0000 Subject: [PATCH 021/118] move espaloma and nagl wrappers to method calls themselves --- .../openmm_utils/charge_generation.py | 29 ++++--------------- 1 file changed, 6 insertions(+), 23 deletions(-) diff --git a/openfe/protocols/openmm_utils/charge_generation.py b/openfe/protocols/openmm_utils/charge_generation.py index 6fa83e65f..8dee1c7a2 100644 --- a/openfe/protocols/openmm_utils/charge_generation.py +++ b/openfe/protocols/openmm_utils/charge_generation.py @@ -87,11 +87,14 @@ def assign_offmol_espaloma_charges( # to avoid issues like: # https://github.com/openforcefield/openff-nagl/issues/69 with toolkit_registry_manager(toolkit_registry): - offmol.assign_partial_charges( + offmol_copy.assign_partial_charges( partial_charge_method='espaloma-am1bcc', - toolkit_registry=toolkit_registry + toolkit_registry=EspalomaChargeToolkitWrapper(), ) + # Copy back charges into the original offmol object + offmol.partial_charges = offmol_copy.partial_charges + def assign_offmol_nagl_charges( offmol: OFFMol, @@ -141,7 +144,7 @@ def assign_offmol_nagl_charges( with toolkit_registry_manager(toolkit_registry): offmol.assign_partial_charges( partial_charge_method=model_path, - toolkit_registry=toolkit_registry + toolkit_registry=NAGLToolkitWrapper(), ) @@ -264,7 +267,6 @@ def _generate_offmol_conformers( def _get_toolkit_registry( - charge_method: Literal['am1bcc', 'am1bccelf10', 'nagl', 'espaloma'], toolkit_backend: Literal['ambertools', 'openeye', 'rdkit'], method_dict: dict[str, Union[Callable, int, list[str], dict[str, str]]] ) -> ToolkitRegistry: @@ -293,9 +295,6 @@ def _get_toolkit_registry( ValueError If the selected ``toolkit_backend`` is not compatible with the partial charge method. - ImportError - If ``nagl`` or ``espaloma`` are selected but the relevant package is not - installed. """ if toolkit_backend.lower() not in method_dict['backends']: @@ -308,22 +307,6 @@ def _get_toolkit_registry( [i() for i in BACKEND_OPTIONS[toolkit_backend.lower()]] ) - # Check for optional packages and add additional toolkit wrappers - if charge_method.lower() == 'nagl': - if not HAS_NAGL: - errmsg = "NAGL partial charge method requested but not installed" - raise ImportError(errmsg) - - toolkits.add_toolkit(NAGLToolkitWrapper()) - - if charge_method.lower() == 'espaloma': - if not HAS_ESPALOMA: - errmsg = ("Espaloma partial charge method requested " - "but not installed") - raise ImportError(errmsg) - - toolkits.add_toolkit(EspalomaChargeToolkitWrapper()) - return toolkits From 50e658df1f49b752a569c294803bf0d9481e1991 Mon Sep 17 00:00:00 2001 From: IAlibay Date: Tue, 6 Feb 2024 21:44:10 +0000 Subject: [PATCH 022/118] some more things --- openfe/protocols/openmm_utils/charge_generation.py | 7 ------- 1 file changed, 7 deletions(-) diff --git a/openfe/protocols/openmm_utils/charge_generation.py b/openfe/protocols/openmm_utils/charge_generation.py index 8dee1c7a2..068f2efef 100644 --- a/openfe/protocols/openmm_utils/charge_generation.py +++ b/openfe/protocols/openmm_utils/charge_generation.py @@ -275,10 +275,6 @@ def _get_toolkit_registry( Parameters ---------- - charge_method : Literal['am1bcc', 'am1bccelf10', 'nagl', 'espaloma'] - The partial charge method to be used. In the case of ``nagl`` - and ``espaloma``, adds extra ToolkitWrappers to the selected - toolkit_backend. toolkit_backend : Literal['ambertools', 'openeye', 'rdkit'] Selected toolkit backend. method_dict : dict[str, Union[Callable, int, list[str], dict[str, str]]]] @@ -355,9 +351,6 @@ def assign_offmol_partial_charges( has no associated conformers. If the number of conformers passed or generated exceeds the number of conformers selected by the partial charge ``method``. - ImportError - If either the ``nagl`` or ``espaloma`` charge methods are selected - but their respective packages cannot be installed. """ # If you have non-zero charges and not overwriting, just return From 29b5a9f19391f5b0a3363d3025e1c2b8b6530532 Mon Sep 17 00:00:00 2001 From: IAlibay Date: Tue, 6 Feb 2024 21:56:12 +0000 Subject: [PATCH 023/118] Add missing unit import --- openfe/protocols/openmm_utils/charge_generation.py | 11 +++++------ 1 file changed, 5 insertions(+), 6 deletions(-) diff --git a/openfe/protocols/openmm_utils/charge_generation.py b/openfe/protocols/openmm_utils/charge_generation.py index 068f2efef..6dc912251 100644 --- a/openfe/protocols/openmm_utils/charge_generation.py +++ b/openfe/protocols/openmm_utils/charge_generation.py @@ -6,6 +6,7 @@ import copy from typing import Union, Optional, Literal, Callable import numpy as np +from openff.units import unit from openff.toolkit import Molecule as OFFMol from openff.toolkit.utils.base_wrapper import ToolkitWrapper from openff.toolkit.utils.toolkits import ( @@ -82,9 +83,8 @@ def assign_offmol_espaloma_charges( offmol_copy = copy.deepcopy(offmol) offmol_copy._conformers = None - # We are being overly cautious by both passing the - # registry and applying the manager here - this is - # to avoid issues like: + # We are being overly cautious by applying the manager here + # this is to avoid issues like: # https://github.com/openforcefield/openff-nagl/issues/69 with toolkit_registry_manager(toolkit_registry): offmol_copy.assign_partial_charges( @@ -137,9 +137,8 @@ def assign_offmol_nagl_charges( model_path = validate_nalg_model_path(nagl_model) - # We are being overly cautious by both passing the - # registry and applying the manager here - this is - # to avoid issues like: + # We are being overly cautious by applying the manager here + # this is to avoid issues like: # https://github.com/openforcefield/openff-nagl/issues/69 with toolkit_registry_manager(toolkit_registry): offmol.assign_partial_charges( From 3b6906a057ce993f367fcc220305e0fe601d8264 Mon Sep 17 00:00:00 2001 From: IAlibay Date: Wed, 7 Feb 2024 03:25:10 +0000 Subject: [PATCH 024/118] some more changes --- openfe/protocols/openmm_afe/base.py | 2 +- .../openmm_utils/charge_generation.py | 56 ++++--------------- 2 files changed, 12 insertions(+), 46 deletions(-) diff --git a/openfe/protocols/openmm_afe/base.py b/openfe/protocols/openmm_afe/base.py index 70f52c61a..d0e0f8360 100644 --- a/openfe/protocols/openmm_afe/base.py +++ b/openfe/protocols/openmm_afe/base.py @@ -896,8 +896,8 @@ def run(self, dry=False, verbose=True, # 4. Get modeller system_modeller, comp_resids = self._get_modeller( prot_comp, solv_comp, smc_comps, system_generator, - settings['solvation_settings'], settings['charge_settings'], + settings['solvation_settings'], ) # 5. Get OpenMM topology, positions and system diff --git a/openfe/protocols/openmm_utils/charge_generation.py b/openfe/protocols/openmm_utils/charge_generation.py index 6dc912251..32abe3a9f 100644 --- a/openfe/protocols/openmm_utils/charge_generation.py +++ b/openfe/protocols/openmm_utils/charge_generation.py @@ -4,7 +4,7 @@ Reusable utilities for assigning partial charges to ChemicalComponents. """ import copy -from typing import Union, Optional, Literal, Callable +from typing import Union, Optional, Literal import numpy as np from openff.units import unit from openff.toolkit import Molecule as OFFMol @@ -265,46 +265,6 @@ def _generate_offmol_conformers( ) -def _get_toolkit_registry( - toolkit_backend: Literal['ambertools', 'openeye', 'rdkit'], - method_dict: dict[str, Union[Callable, int, list[str], dict[str, str]]] -) -> ToolkitRegistry: - """ - Helper method for getting a ToolkitRegistry based on a user selection. - - Parameters - ---------- - toolkit_backend : Literal['ambertools', 'openeye', 'rdkit'] - Selected toolkit backend. - method_dict : dict[str, Union[Callable, int, list[str], dict[str, str]]]] - A dictionary containing the allowable parameters of a given partial - charge method. - - Return - ------ - toolkits : ToolkitRegistry - A ToolkitRegistry with relevant toolkit backends registered. - - Raises - ------ - ValueError - If the selected ``toolkit_backend`` is not compatible with the partial - charge method. - """ - - if toolkit_backend.lower() not in method_dict['backends']: - errmsg = (f"Selected toolkit_backend ({toolkit_backend}) cannot " - f"be used with selected method ({method}). Available " - f"backends are: {method_dict['backends']}") - raise ValueError(errmsg) - - toolkits = ToolkitRegistry( - [i() for i in BACKEND_OPTIONS[toolkit_backend.lower()]] - ) - - return toolkits - - def assign_offmol_partial_charges( offmol: OFFMol, overwrite: bool, @@ -400,10 +360,16 @@ def assign_offmol_partial_charges( }, } - toolkits = _get_toolkit_registry( - method.lower(), - toolkit_backend, - CHARGE_METHODS[method.lower()] + + backends = CHARGE_METHODS[method.lower()]['backends'] + if toolkit_backend.lower() not in backends: + errmsg = (f"Selected toolkit_backend ({toolkit_backend}) cannot " + f"be used with the selected method ({method}). " + f"Available backends are: {backends}") + raise ValueError(errmsg) + + toolkits = ToolkitRegistry( + [i() for i in BACKEND_OPTIONS[toolkit_backend.lower()]] ) # We make a copy of the molecule since we're going to modify conformers From 0cbb7d04112fd1dbbfcf392261efbb862c8c93b8 Mon Sep 17 00:00:00 2001 From: IAlibay Date: Wed, 7 Feb 2024 09:46:33 +0000 Subject: [PATCH 025/118] Some more changes --- devtools/data/gen-serialized-results.py | 4 +-- .../openmm_afe/AHFEProtocol_json_results.gz | Bin 35604 -> 40199 bytes .../data/openmm_md/MDProtocol_json_results.gz | Bin 2490 -> 2593 bytes .../openmm_rfe/RHFEProtocol_json_results.gz | Bin 343283 -> 343923 bytes openfe/tests/protocols/test_openmmutils.py | 25 +++++++++++++++++- 5 files changed, 26 insertions(+), 3 deletions(-) diff --git a/devtools/data/gen-serialized-results.py b/devtools/data/gen-serialized-results.py index ca7ff2200..301967bd5 100644 --- a/devtools/data/gen-serialized-results.py +++ b/devtools/data/gen-serialized-results.py @@ -136,6 +136,6 @@ def generate_rfe_json(smcA, smcB): if __name__ == "__main__": molA = get_molecule(LIGA, "ligandA") molB = get_molecule(LIGB, "ligandB") - generate_md_json(molA) - generate_ahfe_json(molA) + #generate_md_json(molA) + #generate_ahfe_json(molA) generate_rfe_json(molA, molB) diff --git a/openfe/tests/data/openmm_afe/AHFEProtocol_json_results.gz b/openfe/tests/data/openmm_afe/AHFEProtocol_json_results.gz index f69eb7ebf306863f88e4ffb373b494c71175234a..e56e20a6b381c7e1bfe82c1817770ecb14a2fb55 100644 GIT binary patch literal 40199 zcmb^2LwGM+|AALPCB3510V|2#AY{$UE3M*%{ec>sdP5+3Go%I67N9IRahkKzS~-E`L*}!!cLN zbkTPS=``2FNUcFo7#VBX3N^$R7MXlpIw`^hHkbJI`E4;ugxUecMu*@uYFLWzvaq7>k4J3bwHXtXOmaOC& zq(1knmPn|rK0Jx?MZv!Z%35WkVn4!BbgbDlLJ;~gU(Rib`p$A6t2nhcW*4u0eUGnH zUZ*{S2ciDPyNFh0XI)s)9$3a5x$QD}DcZPz;rdfDCiw)P5m?Cwg&B7l>r>(`zR_B? zk#fdi9mFzn$1>r_vf?T|#fTfJBR%1ayY*v5M+FDo_?)yP3?41} zAz8JyN_usuDWj}wHNW+w8S6rcx!AZ)XS1NIT3>u;2mNBPd}lK^b5eOCS6^MNnZ#8$ zu}<1<=N`YOfYcyMT5W;6@QnQJ(c?H9X`w5zoo!(EHy^%pUWHc1DLY}1!P$_r>|~_Q z7HK1VKgqld`R*L+>iQRUtF<+FR9dx(?{Kzi%Yy0CF4S*^kHlKeJ@%c>xthhsOJ7Qh zXN&KHhjF$uSgb;Kqu56m#-9w6TK{M5kBbfJCidy5o2q(r-qfjB+uflXn_CDceI|a=(&RLcnuh-AMXX@{gVl%ZXgdeZpIkP^S+&#M7KWgXMJ&N2jy10+x z+?S6?<2QB&KGQER;;HpJ=uT`b$3xUjHBC2Pb|v0{EwbJ|GMATFcUFaC++~?t5;?cN zP7bj@2WM7md>VU$kk|LV2TsmrV0ww(RvBHm5YFH9b1}B2Ev!mD-dS6B_B&(eBTM2d zB2yb0DlF7jrd_1(3d?64rSU$`K3Q8X;2NwUl^o+4_lXP@%vOw3=W_LOl2-&DBNMvh z=IW}aVmA#gl>}D2MHuBD8dKYC+5XmH>KauVP==ZH6L=m*`k;Jyfxc#_dC(Zq%3^Y( zs;clAGwnwP2*hhI6ko&_Wj$Sq`I#DRl^;+7;g>g!4=Z{r^+;=}){I9aTtwb3 z;RLYDDha2%C1<{ujTXbVw-q`bK=qbJ3OCKoz`TpF(1jMQ#>bu;%9Rw(+dp+1B?{oj z8?k?RylJ`2%nb9Yyr*Q0t6kiS%%+`~93pMt*IOEX#U5CXiO_Ln={#V0ta&1mo!Y4W z2JeeRqPM%I9!RQ!56Jri!YNqisU@o$5Z*{yl~)0p?W$)Wtw1Qg0aYI>JsG;D0~7d! zgMtiN3UBA9DlNetj^_8fUh%j1q3Uz&!^h|doKz9pI93AOESXHel(q2Yj{)fzFcifG zRPCXKs)%vC8a-)W1e-M{Lw871gijr*7X?%jQkxI!g-5p_#Hoj>5-4D{PI~dCmr0P( zOU$sT*OqPRPkYkSx|bu(j>*OS+=Sg4BuVCYIZ(KJ$UH5BFsz!ZQngXO4wMO_Jj7C9 zD#6&n%G%0lbt~-lBdj*G6y-sDSsk*C&*UlLFoBq!-8d>1<%P}+*Gb2z%X7<@0AV2u zw)zY(Gao%BeM&k;GH3xDA7}X$9Z3A$W2H*CtylP#! z*PC|cM_pitRt`(CR`Y-D;*eXjA5Di zn}U!(C8D}cm35OJLKkf_C3+|9npJVNnU4bk1!F&ekMWO09jSSZ8E~qan(4o@$B%eShG)zU=6*ONN#DUYjZKpj2DlDoo2CJpRl{tR>XMD8{JpUbGAceKfWZcESz^7 zy#`otMwW1k<=!MWIMaiSXU`uytYKttCU=ZlHXx?R$n7(nV)|{(dPk$q>h}ezKaB(O zy;OX9#5ploUg4kB$~eZ3MA_;(r>)B>DdgHoB-BxnDc03FL>>@{rnHIBVdk0)@{R!7 z+j(S02vC%#lV6p+^Q1ke5GF9;4T8~*C{?zrpBXyZ*K&uhC#{{ysQ6^~$sXi7tqTcF z=64lixXaFw+{YJdIkqli)qlO~ZJWi5NGL1~1yWlgND8mEL^D&WTeLLlis;y?$C*qR zFWJWYxILJ0oj=|p3{k&UJU>3kE=Adro!FJo0qq{H>gHv*xGb7co#w7lA{u}|Neipl zGvvJ2t$Ix>4xK;`^H)s7hOH^$c1F;MNhk3EasoGWGlU~!bWya-; 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z+qkFt(nN!P>O+5(rg<0pS+jU8Ut zPMg(ht3B=h*i`DT*SPA{+IiY__LS?d->;P{b9S|yG|Sgsc-k%7bn34^toaI2b+w!| z>-`rrLdS3q- zonG5Z&BkvbodpYrj?4wU&V!mw=VkkLo7RnHoy#>w_luOy9}{|=lzuI3|DON9!2g`{ zejJ;TcxhJsn|r%TFO+#;(fV$in)`9vX!Q5L8D3W%uN40u<^M1=&2;#9TC20? zZA57L=I-uW&)3^GAxF4u$m6f~!!Xj%>!Yo&_d8Uftgrh_q0i4$(ub|Ao~Hp+zn7EP zp3j#Nzpt(LM@6Bp>o5bq&x6vQ_s4h5p7)Ps(izgvlcQWgp*yal37fC1aiP-Bt=nfi zg&u(`@Lv}zJv+$n&&xueU++f~4lldReJCGyLhsi-z8@dCU$1XH-oE#KJf-)Fe$OW} zUmvx8uLlNx?=Q Date: Wed, 7 Feb 2024 10:52:30 +0000 Subject: [PATCH 026/118] Add check for unknown charge method --- openfe/protocols/openmm_utils/charge_generation.py | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/openfe/protocols/openmm_utils/charge_generation.py b/openfe/protocols/openmm_utils/charge_generation.py index 32abe3a9f..723d8f356 100644 --- a/openfe/protocols/openmm_utils/charge_generation.py +++ b/openfe/protocols/openmm_utils/charge_generation.py @@ -360,8 +360,12 @@ def assign_offmol_partial_charges( }, } + try: + backends = CHARGE_METHODS[method.lower()]['backends'] + except KeyError: + errmsg = f"Unknown partial charge method {method}" + raise ValueError(errmsg) - backends = CHARGE_METHODS[method.lower()]['backends'] if toolkit_backend.lower() not in backends: errmsg = (f"Selected toolkit_backend ({toolkit_backend}) cannot " f"be used with the selected method ({method}). " From e701ef9503845665e9755938833041f5531f27e4 Mon Sep 17 00:00:00 2001 From: IAlibay Date: Wed, 7 Feb 2024 10:55:03 +0000 Subject: [PATCH 027/118] clarify docstring --- openfe/protocols/openmm_utils/omm_settings.py | 21 +++++-------------- 1 file changed, 5 insertions(+), 16 deletions(-) diff --git a/openfe/protocols/openmm_utils/omm_settings.py b/openfe/protocols/openmm_utils/omm_settings.py index bf4172f45..a183232ba 100644 --- a/openfe/protocols/openmm_utils/omm_settings.py +++ b/openfe/protocols/openmm_utils/omm_settings.py @@ -106,8 +106,8 @@ class OpenFFPartialChargeSettings(BasePartialChargeSettings): ``espaloma``: Assign partial charges using the `Espaloma Charge method `_ - All `off_toolkit_backend`` options are supported. - A maximum of one conformer is allowed. + Only ``ambertools`` and ``rdkit`` `off_toolkit_backend`` options + are supported. A maximum of one conformer is allowed. """ off_toolkit_backend: Literal['ambertools', 'openeye', 'rdkit'] = 'ambertools' @@ -122,23 +122,12 @@ class OpenFFPartialChargeSettings(BasePartialChargeSettings): * ``ambertools``: this will limit partial charge generation to using a mixture of AmberTools and RDKit. * ``openeye``: this will limit partial charge generation to using - the OpenEye toolkit. + the OpenEye toolkit. This cannot be used with ``espaloma`` as the + ``partial_charge_method`` * ``rdkit``: this will limit partial charge generation to using the RDKit toolkit. Note that this alone cannot be used for conventionla am1bcc partial charge generation, but is usually used in combination with - the ``nagl`` or ``espaloma`` ``partial_charge_method`` selections. See - below for more information. - - - Behaviour with ``nagl`` and ``espaloma`` - ---------------------------------------- - - When setting ``partial_charge_method`` to either ``nagl`` or ``espaloma``, - the toolkit registry is modified by adding the :class:`NAGLToolkitWrapper` - or :class:`EspalomaToolkitWrapper` entries as necessary. - - When using these methods we recommend setting the ``off_toolkit_backend`` - to ``rdkit``. + the ``nagl`` or ``espaloma`` ``partial_charge_method`` selections. """ number_of_conformers: Optional[int] = None """ From 856840478c9b644a1ee174e267ff16dcd8a94b41 Mon Sep 17 00:00:00 2001 From: IAlibay Date: Wed, 7 Feb 2024 13:59:36 +0000 Subject: [PATCH 028/118] uncomment data gen script --- devtools/data/gen-serialized-results.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/devtools/data/gen-serialized-results.py b/devtools/data/gen-serialized-results.py index 301967bd5..ca7ff2200 100644 --- a/devtools/data/gen-serialized-results.py +++ b/devtools/data/gen-serialized-results.py @@ -136,6 +136,6 @@ def generate_rfe_json(smcA, smcB): if __name__ == "__main__": molA = get_molecule(LIGA, "ligandA") molB = get_molecule(LIGB, "ligandB") - #generate_md_json(molA) - #generate_ahfe_json(molA) + generate_md_json(molA) + generate_ahfe_json(molA) generate_rfe_json(molA, molB) From 249396f9847af390b1af85dfdb8b42df0858c65a Mon Sep 17 00:00:00 2001 From: IAlibay Date: Wed, 7 Feb 2024 14:02:22 +0000 Subject: [PATCH 029/118] remove stray test shim for now --- openfe/tests/protocols/test_openmmutils.py | 2 -- 1 file changed, 2 deletions(-) diff --git a/openfe/tests/protocols/test_openmmutils.py b/openfe/tests/protocols/test_openmmutils.py index 8683e7f28..abcb2c595 100644 --- a/openfe/tests/protocols/test_openmmutils.py +++ b/openfe/tests/protocols/test_openmmutils.py @@ -511,5 +511,3 @@ def test_offmol_chg_gen_charged_overwrite(overwrite): assert np.allclose(mol.partial_charges, chg) != overwrite - -def test_offmol_chg_gen_ From 39375792ae867d2c20767a98f91e9114abceef36 Mon Sep 17 00:00:00 2001 From: IAlibay Date: Wed, 7 Feb 2024 14:06:44 +0000 Subject: [PATCH 030/118] remove duplicate charge_setings --- openfe/protocols/openmm_md/plain_md_methods.py | 1 - 1 file changed, 1 deletion(-) diff --git a/openfe/protocols/openmm_md/plain_md_methods.py b/openfe/protocols/openmm_md/plain_md_methods.py index 02f45bcc4..46fdf325d 100644 --- a/openfe/protocols/openmm_md/plain_md_methods.py +++ b/openfe/protocols/openmm_md/plain_md_methods.py @@ -493,7 +493,6 @@ def run(self, *, dry=False, verbose=True, protocol_settings: PlainMDProtocolSettings = self._inputs['protocol'].settings stateA = self._inputs['stateA'] - charge_settings: BasePartialChargeSettings = protocol_settings.partial_charge_settings forcefield_settings: settings.OpenMMSystemGeneratorFFSettings = protocol_settings.forcefield_settings thermo_settings: settings.ThermoSettings = protocol_settings.thermo_settings solvation_settings: OpenMMSolvationSettings = protocol_settings.solvation_settings From 6a88aca71e41645e81c368596bce7f51a36acd38 Mon Sep 17 00:00:00 2001 From: IAlibay Date: Wed, 7 Feb 2024 14:08:48 +0000 Subject: [PATCH 031/118] add nagl and espaloma_charge to environment file --- environment.yml | 2 ++ 1 file changed, 2 insertions(+) diff --git a/environment.yml b/environment.yml index b9ca45f4e..590482430 100644 --- a/environment.yml +++ b/environment.yml @@ -19,6 +19,7 @@ dependencies: - coverage - cinnabar ==0.3.0 - openff-toolkit>=0.13.0 + - openff-nagl >=0.3.3 - openff-units==0.2.0 - pint<0.22 - openff-models>=0.0.5 @@ -42,4 +43,5 @@ dependencies: - sphinx-click - pip: - sphinx-toolbox + - espaloma_charge - git+https://github.com/OpenFreeEnergy/gufe@main From f9c97a6fe835f8b20b12ec2db5b811670868aff3 Mon Sep 17 00:00:00 2001 From: IAlibay Date: Wed, 7 Feb 2024 14:39:24 +0000 Subject: [PATCH 032/118] update keys --- openfe/tests/protocols/test_rfe_tokenization.py | 2 +- openfe/tests/protocols/test_solvation_afe_tokenization.py | 4 ++-- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/openfe/tests/protocols/test_rfe_tokenization.py b/openfe/tests/protocols/test_rfe_tokenization.py index 951a22c6e..6e975c52d 100644 --- a/openfe/tests/protocols/test_rfe_tokenization.py +++ b/openfe/tests/protocols/test_rfe_tokenization.py @@ -39,7 +39,7 @@ def instance(self): class TestRelativeHybridTopologyProtocol(GufeTokenizableTestsMixin): cls = openmm_rfe.RelativeHybridTopologyProtocol - key = "RelativeHybridTopologyProtocol-b6ecbf56c5effbda11d3c10d13f37273" + key = "RelativeHybridTopologyProtocol-8c2f6682dc7065caca485935b9da5d7b" repr = f"<{key}>" @pytest.fixture() diff --git a/openfe/tests/protocols/test_solvation_afe_tokenization.py b/openfe/tests/protocols/test_solvation_afe_tokenization.py index 38c2f92cd..436930e10 100644 --- a/openfe/tests/protocols/test_solvation_afe_tokenization.py +++ b/openfe/tests/protocols/test_solvation_afe_tokenization.py @@ -49,7 +49,7 @@ def protocol_result(afe_solv_transformation_json): class TestAbsoluteSolvationProtocol(GufeTokenizableTestsMixin): cls = openmm_afe.AbsoluteSolvationProtocol - key = "AbsoluteSolvationProtocol-0d2c5a0a9c18ec7d2629ce21b983f3fe" + key = "AbsoluteSolvationProtocol-04f686419a0bf9568c0475b6317278cd" repr = f"<{key}>" @pytest.fixture() @@ -85,7 +85,7 @@ def test_key_stable(self): class TestAbsoluteSolvationProtocolResult(GufeTokenizableTestsMixin): cls = openmm_afe.AbsoluteSolvationProtocolResult - key = "AbsoluteSolvationProtocolResult-55ac1971317176d6e84549601d1eed5e" + key = "AbsoluteSolvationProtocolResult-bbe3dc13a461cf4ec1594bef23c8ba4e" repr = f"<{key}>" @pytest.fixture() From f5e41d9c7cf4c68afd3bd24fa5a0d13252bf8aa5 Mon Sep 17 00:00:00 2001 From: IAlibay Date: Wed, 7 Feb 2024 14:58:40 +0000 Subject: [PATCH 033/118] remove openfecli from tests temporarily --- .github/workflows/ci.yaml | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/.github/workflows/ci.yaml b/.github/workflows/ci.yaml index 989de64b0..83541cca5 100644 --- a/.github/workflows/ci.yaml +++ b/.github/workflows/ci.yaml @@ -88,7 +88,8 @@ jobs: OFE_SLOW_TESTS: ${{ fromJSON('{"false":"false","true":"true"}')[github.event_name != 'pull_request'] }} DUECREDIT_ENABLE: 'yes' run: | - pytest -n auto -v --cov=openfe --cov=openfecli --cov-report=xml --durations=10 + #pytest -n auto -v --cov=openfe --cov=openfecli --cov-report=xml --durations=10 + pytest -n auto -v ./openfe --cov=openfe --cov-report=xml --durations=10 - name: codecov-pr if: ${{ github.repository == 'OpenFreeEnergy/openfe' From 281954e215b18866e3f0304105b66d6bc2517c14 Mon Sep 17 00:00:00 2001 From: IAlibay Date: Wed, 7 Feb 2024 15:02:42 +0000 Subject: [PATCH 034/118] fix couple of methods --- openfe/protocols/openmm_utils/charge_generation.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/openfe/protocols/openmm_utils/charge_generation.py b/openfe/protocols/openmm_utils/charge_generation.py index 723d8f356..d70401f36 100644 --- a/openfe/protocols/openmm_utils/charge_generation.py +++ b/openfe/protocols/openmm_utils/charge_generation.py @@ -124,7 +124,7 @@ def assign_offmol_nagl_charges( raise ImportError(errmsg) if nagl_model is None: - prod_models = get_model_by_type( + prod_models = get_models_by_type( model_type='am1bcc', production_only=True ) # Currently there are no production models so expect an IndexError @@ -135,7 +135,7 @@ def assign_offmol_nagl_charges( "please manually select a candidate release model") raise ValueError(errmsg) - model_path = validate_nalg_model_path(nagl_model) + model_path = validate_nagl_model_path(nagl_model) # We are being overly cautious by applying the manager here # this is to avoid issues like: From 574e5ea9d271191e19fcf2e2162a8bd290bba70e Mon Sep 17 00:00:00 2001 From: IAlibay Date: Wed, 7 Feb 2024 16:58:08 +0000 Subject: [PATCH 035/118] type ignoring a few things --- openfe/protocols/openmm_utils/charge_generation.py | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/openfe/protocols/openmm_utils/charge_generation.py b/openfe/protocols/openmm_utils/charge_generation.py index d70401f36..acddc169f 100644 --- a/openfe/protocols/openmm_utils/charge_generation.py +++ b/openfe/protocols/openmm_utils/charge_generation.py @@ -4,7 +4,7 @@ Reusable utilities for assigning partial charges to ChemicalComponents. """ import copy -from typing import Union, Optional, Literal +from typing import Union, Optional, Literal, Callable import numpy as np from openff.units import unit from openff.toolkit import Molecule as OFFMol @@ -366,7 +366,7 @@ def assign_offmol_partial_charges( errmsg = f"Unknown partial charge method {method}" raise ValueError(errmsg) - if toolkit_backend.lower() not in backends: + if toolkit_backend.lower() not in backends: # type: ignore errmsg = (f"Selected toolkit_backend ({toolkit_backend}) cannot " f"be used with the selected method ({method}). " f"Available backends are: {backends}") @@ -386,14 +386,14 @@ def assign_offmol_partial_charges( max_conf=CHARGE_METHODS[method.lower()]['max_conf'], toolkit_registry=toolkits, generate_n_conformers=generate_n_conformers, - ) + ) # type: ignore # Call selected method to assign partial charges CHARGE_METHODS[method.lower()]['charge_func']( offmol=offmol_copy, toolkit_registry=toolkits, **CHARGE_METHODS[method.lower()]['charge_extra_kwargs'], - ) + ) # type: ignore # Copy partial charges back offmol.partial_charges = offmol_copy.partial_charges From eab15ce4e6885ff7e811da1b022f8b4ef2fdce74 Mon Sep 17 00:00:00 2001 From: IAlibay Date: Wed, 7 Feb 2024 23:32:56 +0000 Subject: [PATCH 036/118] much tests --- environment.yml | 3 +- .../openmm_utils/charge_generation.py | 24 +- openfe/tests/.model.pt | Bin 0 -> 596889 bytes openfe/tests/conftest.py | 14 + openfe/tests/data/CN.sdf | 19 ++ openfe/tests/protocols/test_openmmutils.py | 271 ++++++++++++++++-- 6 files changed, 310 insertions(+), 21 deletions(-) create mode 100644 openfe/tests/.model.pt create mode 100644 openfe/tests/data/CN.sdf diff --git a/environment.yml b/environment.yml index 590482430..7b6624ecd 100644 --- a/environment.yml +++ b/environment.yml @@ -19,7 +19,7 @@ dependencies: - coverage - cinnabar ==0.3.0 - openff-toolkit>=0.13.0 - - openff-nagl >=0.3.3 + - openff-nagl-base >=0.3.3 - openff-units==0.2.0 - pint<0.22 - openff-models>=0.0.5 @@ -44,4 +44,5 @@ dependencies: - pip: - sphinx-toolbox - espaloma_charge + - openff-nagl-model>=0.1.1 - git+https://github.com/OpenFreeEnergy/gufe@main diff --git a/openfe/protocols/openmm_utils/charge_generation.py b/openfe/protocols/openmm_utils/charge_generation.py index acddc169f..b9d7512a6 100644 --- a/openfe/protocols/openmm_utils/charge_generation.py +++ b/openfe/protocols/openmm_utils/charge_generation.py @@ -5,6 +5,7 @@ """ import copy from typing import Union, Optional, Literal, Callable +import sys import numpy as np from openff.units import unit from openff.toolkit import Molecule as OFFMol @@ -16,6 +17,12 @@ ) from openff.toolkit.utils.toolkit_registry import ToolkitRegistry +try: + import openeye +except ImportError: + HAS_OPENEYE = False +else: + HAS_OPENEYE = True try: from openff.toolkit.utils.toolkit_registry import ( @@ -30,7 +37,9 @@ try: from openff.toolkit.utils.nagl_wrapper import NAGLToolkitWrapper - from openff.nagl_models import get_models_by_type, validate_nagl_model_path + from openff.nagl_models.openff_nagl_models import ( + get_models_by_type, validate_nagl_model_path + ) except ImportError: HAS_NAGL = False else: @@ -341,15 +350,15 @@ def assign_offmol_partial_charges( "confgen_func": _generate_offmol_conformers, "charge_func": assign_offmol_am1bcc_charges, "backends": ['openeye'], - "max_conf": None, - "charge_extra_kwargs": {'partial_charge_kmethod': 'am1bccelf10'}, + "max_conf": sys.maxsize, + "charge_extra_kwargs": {'partial_charge_method': 'am1bccelf10'}, }, "nagl": { "confgen_func": _generate_offmol_conformers, "charge_func": assign_offmol_nagl_charges, "backends": ['openeye', 'rdkit', 'ambertools'], "max_conf": 1, - "charge_extra_kwargs": {"model": nagl_model}, + "charge_extra_kwargs": {"nagl_model": nagl_model}, }, "espaloma": { "confgen_func": _generate_offmol_conformers, @@ -360,18 +369,25 @@ def assign_offmol_partial_charges( }, } + # Grab the backends and also check our method try: backends = CHARGE_METHODS[method.lower()]['backends'] except KeyError: errmsg = f"Unknown partial charge method {method}" raise ValueError(errmsg) + # Check our method actually supports the toolkit backend selected if toolkit_backend.lower() not in backends: # type: ignore errmsg = (f"Selected toolkit_backend ({toolkit_backend}) cannot " f"be used with the selected method ({method}). 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zd-=HksNLdsIRC5gL_pt5e_#J>yf3Yv`TNLO{tma;qoecpUHJF)Pk8T~KjBut!yCC= zP5wP}|NOr#nfnL)kFKW-#fJX7>;FXeiu{58qvy;4%TNCq?JLUrd(Z#q_)A{{=6`N^ zuPEQ|=s)_sqdT?b|EOEy5482~qqcobe8_)B_e${pUboHfXp>Cc%KzMQUrB-A(YC*% z|Mx8P+n7uLfwub{{l90Bf8H*>^h)u6?zVr;TfUxre1`w}LaJ~Z{p+{?nPC1s(X9RZ p2BynB`a}LMG>$et1HeY{zhD17Y5IEd^8Nic3Hs;n_y6~M{|hrP&>a8( literal 0 HcmV?d00001 diff --git a/openfe/tests/conftest.py b/openfe/tests/conftest.py index 1abaf57e0..7a6cf20d4 100644 --- a/openfe/tests/conftest.py +++ b/openfe/tests/conftest.py @@ -266,3 +266,17 @@ def orion_network(): def fepplus_network(): with resources.files('openfe.tests.data.external_formats') as d: yield str(d / 'somebenzenes_edges.edge') + + +@pytest.fixture() +def CN_molecule(): + """ + A basic CH3NH2 molecule for quick testing. + """ + with resources.files('openfe.tests.data') as d: + fn = str(d / 'CN.sdf') + supp = Chem.SDMolSupplier(str(fn), removeHs=False) + + smc = [SmallMoleculeComponent(i) for i in supp][0] + + return smc diff --git a/openfe/tests/data/CN.sdf b/openfe/tests/data/CN.sdf new file mode 100644 index 000000000..0aedfeb6e --- /dev/null +++ b/openfe/tests/data/CN.sdf @@ -0,0 +1,19 @@ + + RDKit 3D + + 7 6 0 0 0 0 0 0 0 0999 V2000 + -0.5449 0.0217 -0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8594 -0.2905 0.0155 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7263 0.3463 -1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1601 -0.8593 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8528 0.8211 0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9508 -1.2559 0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2332 0.2879 0.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 1 4 1 0 + 1 5 1 0 + 2 6 1 0 + 2 7 1 0 +M END +$$$$ diff --git a/openfe/tests/protocols/test_openmmutils.py b/openfe/tests/protocols/test_openmmutils.py index abcb2c595..1d6e7dc56 100644 --- a/openfe/tests/protocols/test_openmmutils.py +++ b/openfe/tests/protocols/test_openmmutils.py @@ -4,12 +4,14 @@ import copy from pathlib import Path import pytest +import sys import numpy as np from numpy.testing import assert_equal, assert_allclose from openmm import app, MonteCarloBarostat, NonbondedForce from openmm import unit as ommunit from openmmtools import multistate from openff.toolkit import Molecule as OFFMol +from openff.toolkit.utils.toolkits import RDKitToolkitWrapper from openff.units import unit from openff.units.openmm import ensure_quantity from gufe.settings import OpenMMSystemGeneratorFFSettings, ThermoSettings @@ -18,6 +20,9 @@ settings_validation, system_validation, system_creation, multistate_analysis, omm_settings, charge_generation ) +from openfe.protocols.openmm_utils.charge_generation import ( + HAS_NAGL, HAS_ESPALOMA, HAS_OPENEYE +) from openfe.protocols.openmm_rfe.equil_rfe_settings import ( IntegratorSettings, OpenMMSolvationSettings, @@ -493,21 +498,255 @@ def test_convert_target_error_from_kcal_per_mole_to_kT_zero(): assert kT == 0.0 -@pytest.mark.parametrize('overwrite', [True, False]) -def test_offmol_chg_gen_charged_overwrite(overwrite): - mol = OFFMol.from_smiles('CN') - mol.generate_conformers() - chg = [1 for _ in range(len(mol.atoms))] * unit.elementary_charge - mol.partial_charges = copy.deepcopy(chg) - - charge_generation.assign_offmol_partial_charges( - mol, - overwrite=overwrite, - method='am1bcc', - toolkit_backend='ambertools', - generate_n_conformers=None, - nagl_model=None, - ) +class TestOFFPartialCharge: + @pytest.fixture(scope='function') + def uncharged_mol(self, CN_molecule): + return CN_molecule.to_openff() + + @pytest.mark.parametrize('overwrite', [True, False]) + def test_offmol_chg_gen_charged_overwrite( + self, overwrite, uncharged_mol + ): + chg = [ + 1 for _ in range(len(uncharged_mol.atoms)) + ] * unit.elementary_charge + + uncharged_mol.partial_charges = copy.deepcopy(chg) + + charge_generation.assign_offmol_partial_charges( + uncharged_mol, + overwrite=overwrite, + method='am1bcc', + toolkit_backend='ambertools', + generate_n_conformers=None, + nagl_model=None, + ) + + assert np.allclose(uncharged_mol.partial_charges, chg) != overwrite + + def test_unknown_method(self, uncharged_mol): + with pytest.raises(ValueError, match="Unknown partial charge method"): + charge_generation.assign_offmol_partial_charges( + uncharged_mol, + overwrite=False, + method='foo', + toolkit_backend='ambertools', + generate_n_conformers=None, + nagl_model=None, + ) + + @pytest.mark.parametrize('method, backend', [ + ['am1bcc', 'rdkit'], + ['am1bccelf10', 'ambertools'], + ['nagl', 'bar'], + ['espaloma', 'openeye'], + ]) + def test_incompatible_backend_am1bcc( + self, method, backend, uncharged_mol + ): + with pytest.raises(ValueError, match='Selected toolkit_backend'): + charge_generation.assign_offmol_partial_charges( + uncharged_mol, + overwrite=False, + method=method, + toolkit_backend=backend, + generate_n_conformers=None, + nagl_model=None + ) + + def test_no_conformers(self, uncharged_mol): + uncharged_mol._conformers = None + + with pytest.raises(ValueError, match='No conformers'): + charge_generation.assign_offmol_partial_charges( + uncharged_mol, + overwrite=False, + method='am1bcc', + toolkit_backend='ambertools', + generate_n_conformers=None, + nagl_model=None, + ) + + def test_too_many_existing_conformers(self, uncharged_mol): + uncharged_mol.generate_conformers( + n_conformers=2, + rms_cutoff=0.001 * unit.angstrom, + toolkit_registry=RDKitToolkitWrapper(), + ) + + with pytest.raises(ValueError, match="too many conformers"): + charge_generation.assign_offmol_partial_charges( + uncharged_mol, + overwrite=False, + method='am1bcc', + toolkit_backend='ambertools', + generate_n_conformers=None, + nagl_model=None, + ) + + def test_too_many_requested_conformers(self, uncharged_mol): + + with pytest.raises(ValueError, match="5 conformers were requested"): + charge_generation.assign_offmol_partial_charges( + uncharged_mol, + overwrite=False, + method='am1bcc', + toolkit_backend='ambertools', + generate_n_conformers=5, + nagl_model=None, + ) + + @pytest.mark.skipif(not HAS_NAGL, reason='NAGL is not available') + def test_no_production_nagl(self, uncharged_mol): + + with pytest.raises(ValueError, match='No production am1bcc NAGL'): + charge_generation.assign_offmol_partial_charges( + uncharged_mol, + overwrite=False, + method='nagl', + toolkit_backend='rdkit', + generate_n_conformers=None, + nagl_model=None, + ) + + @pytest.fixture(scope='function') + def am1bcc_ref_charges(self): + ref_chgs = { + 'ambertools': [ + 0.146957, -0.918943, 0.025557, 0.025557, + 0.025557, 0.347657, 0.347657 + ] * unit.elementary_charge, + 'openeye': [ + 0.14713, -0.92016, 0.02595, 0.02595, + 0.02595, 0.34759, 0.34759 + ] * unit.elementary_charge, + 'nagl': [ + 0.170413, -0.930417, 0.021593, 0.021593, + 0.021593, 0.347612, 0.347612 + ] * unit.elementary_charge, + 'espaloma': [ + 0.017702, -0.966793, 0.063076, 0.063076, + 0.063076, 0.379931, 0.379931 + ] * unit.elementary_charge, + } + return ref_chgs + + @pytest.mark.parametrize('method, backend, ref_key, confs', [ + ('am1bcc', 'ambertools', 'ambertools', None), + pytest.param( + 'am1bcc', 'openeye', 'openeye', None, + marks=pytest.mark.skipif( + not HAS_OPENEYE, reason='needs oechem', + ), + ), + pytest.param( + 'am1bccelf10', 'openeye', 'openeye', 500, + marks=pytest.mark.skipif( + not HAS_OPENEYE, reason='needs oechem', + ), + ), + pytest.param( + 'nagl', 'rdkit', 'nagl', None, + marks=pytest.mark.skipif( + not HAS_NAGL, reason='needs NAGL', + ), + ), + pytest.param( + 'nagl', 'ambertools', 'nagl', None, + marks=pytest.mark.skipif( + not HAS_NAGL, reason='needs NAGL', + ), + ), + pytest.param( + 'nagl', 'openeye', 'nagl', None, + marks=pytest.mark.skipif( + not HAS_NAGL and not HAS_OPENEYE, + reason='needs NAGL and oechem', + ), + ), + pytest.param( + 'espaloma', 'rdkit', 'espaloma', None, + marks=pytest.mark.skipif( + not HAS_ESPALOMA, reason='needs espaloma', + ), + ), + pytest.param( + 'espaloma', 'ambertools', 'espaloma', None, + marks=pytest.mark.skipif( + not HAS_ESPALOMA, reason='needs espaloma', + ), + ), + ]) + def test_am1bcc_reference( + self, uncharged_mol, method, backend, ref_key, confs, + am1bcc_ref_charges, + ): + """ + Check partial charge generation using what would + be intended default settings for a CN molecule + """ + charge_generation.assign_offmol_partial_charges( + uncharged_mol, + overwrite=False, + method=method, + toolkit_backend=backend, + generate_n_conformers=None, + nagl_model="openff-gnn-am1bcc-0.1.0-rc.1.pt", + ) - assert np.allclose(mol.partial_charges, chg) != overwrite + assert_allclose( + am1bcc_ref_charges[ref_key], + uncharged_mol.partial_charges, + rtol=1e-4 + ) + + def test_nagl_import_error(self, monkeypatch, uncharged_mol): + monkeypatch.setattr( + sys.modules['openfe.protocols.openmm_utils.charge_generation'], + 'HAS_NAGL', + False + ) + with pytest.raises(ImportError, match='NAGL toolkit is not available'): + charge_generation.assign_offmol_partial_charges( + uncharged_mol, + overwrite=False, + method='nagl', + toolkit_backend='rdkit', + generate_n_conformers=None, + nagl_model=None + ) + + def test_espaloma_import_error(self, monkeypatch, uncharged_mol): + monkeypatch.setattr( + sys.modules['openfe.protocols.openmm_utils.charge_generation'], + 'HAS_ESPALOMA', + False + ) + + with pytest.raises(ImportError, match='Espaloma'): + charge_generation.assign_offmol_partial_charges( + uncharged_mol, + overwrite=False, + method='espaloma', + toolkit_backend='rdkit', + generate_n_conformers=None, + nagl_model=None, + ) + + def test_openeye_import_error(self, monkeypatch, uncharged_mol): + monkeypatch.setattr( + sys.modules['openfe.protocols.openmm_utils.charge_generation'], + 'HAS_OPENEYE', + False + ) + + with pytest.raises(ImportError, match='OpenEye is not available'): + charge_generation.assign_offmol_partial_charges( + uncharged_mol, + overwrite=False, + method='am1bcc', + toolkit_backend='openeye', + generate_n_conformers=None, + nagl_model=None, + ) From 4e3455cf1a3568e05a483b90c2aad397fec74b32 Mon Sep 17 00:00:00 2001 From: IAlibay Date: Wed, 7 Feb 2024 23:38:44 +0000 Subject: [PATCH 037/118] plural on the models --- environment.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/environment.yml b/environment.yml index 7b6624ecd..e3bab0cff 100644 --- a/environment.yml +++ b/environment.yml @@ -44,5 +44,5 @@ dependencies: - pip: - sphinx-toolbox - espaloma_charge - - openff-nagl-model>=0.1.1 + - openff-nagl-models>=0.1.1 - git+https://github.com/OpenFreeEnergy/gufe@main From d80b44e724af6ea265703c883b404961a285bc8a Mon Sep 17 00:00:00 2001 From: IAlibay Date: Wed, 7 Feb 2024 23:57:25 +0000 Subject: [PATCH 038/118] or not and --- openfe/tests/protocols/test_openmmutils.py | 14 +++++++++++++- 1 file changed, 13 insertions(+), 1 deletion(-) diff --git a/openfe/tests/protocols/test_openmmutils.py b/openfe/tests/protocols/test_openmmutils.py index 1d6e7dc56..723ad6be0 100644 --- a/openfe/tests/protocols/test_openmmutils.py +++ b/openfe/tests/protocols/test_openmmutils.py @@ -12,6 +12,7 @@ from openmmtools import multistate from openff.toolkit import Molecule as OFFMol from openff.toolkit.utils.toolkits import RDKitToolkitWrapper +from openff.toolkit.utils.toolkit_registry import ToolkitRegistry from openff.units import unit from openff.units.openmm import ensure_quantity from gufe.settings import OpenMMSystemGeneratorFFSettings, ThermoSettings @@ -596,6 +597,17 @@ def test_too_many_requested_conformers(self, uncharged_mol): nagl_model=None, ) + def test_am1bcc_no_conformer(self, uncharged_mol): + + uncharged_mol._conformers = None + + with pytest.raises(ValueError, match='at least one conformer'): + charge_generation.assign_offmol_am1bcc_charges( + uncharged_mol, + partial_charge_method='am1bcc', + toolkit_registry=ToolkitRegistry([RDKitToolkitWrapper()]) + ) + @pytest.mark.skipif(not HAS_NAGL, reason='NAGL is not available') def test_no_production_nagl(self, uncharged_mol): @@ -660,7 +672,7 @@ def am1bcc_ref_charges(self): pytest.param( 'nagl', 'openeye', 'nagl', None, marks=pytest.mark.skipif( - not HAS_NAGL and not HAS_OPENEYE, + not HAS_NAGL or not HAS_OPENEYE, reason='needs NAGL and oechem', ), ), From 93938365bfb6d9d46edd48c0be55ea8bec31c371 Mon Sep 17 00:00:00 2001 From: IAlibay Date: Thu, 8 Feb 2024 00:25:18 +0000 Subject: [PATCH 039/118] Add openeye back to CI --- .github/workflows/ci.yaml | 9 +++++++++ 1 file changed, 9 insertions(+) diff --git a/.github/workflows/ci.yaml b/.github/workflows/ci.yaml index 83541cca5..bf04d69b7 100644 --- a/.github/workflows/ci.yaml +++ b/.github/workflows/ci.yaml @@ -66,6 +66,15 @@ jobs: pydantic=${{ matrix.pydantic-version }} init-shell: bash + - name: "Install OpenEye" + if: ${{ !github.event.pull_request.head.repo.fork }} + env: + OE_LICENSE_TEXT: ${{ secrets.OE_LICENSE }} + run: | + echo "${OE_LICENSE_TEXT}" > ${OE_LICENSE} + micromamba install -c openeye openeye + python -c "import openeye; assert opneye.oechem.OEChemIsLicensed(), 'oechem license check failed!'" + - name: "Install GUFE from main@HEAD" run: python -m pip install --no-deps git+https://github.com/OpenFreeEnergy/gufe@main From 3a8a53f02b76e0505aaf513d9ad27489c3f049ea Mon Sep 17 00:00:00 2001 From: IAlibay Date: Thu, 8 Feb 2024 00:34:38 +0000 Subject: [PATCH 040/118] fix openeye install --- .github/workflows/ci.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/ci.yaml b/.github/workflows/ci.yaml index bf04d69b7..669e38e63 100644 --- a/.github/workflows/ci.yaml +++ b/.github/workflows/ci.yaml @@ -72,7 +72,7 @@ jobs: OE_LICENSE_TEXT: ${{ secrets.OE_LICENSE }} run: | echo "${OE_LICENSE_TEXT}" > ${OE_LICENSE} - micromamba install -c openeye openeye + micromamba install -c openeye openeye-toolkit python -c "import openeye; assert opneye.oechem.OEChemIsLicensed(), 'oechem license check failed!'" - name: "Install GUFE from main@HEAD" From f8c0b1158e34051962797496975edf31fcd6c838 Mon Sep 17 00:00:00 2001 From: IAlibay Date: Thu, 8 Feb 2024 00:39:51 +0000 Subject: [PATCH 041/118] only one oechem runner --- .github/workflows/ci.yaml | 11 ++++++++++- 1 file changed, 10 insertions(+), 1 deletion(-) diff --git a/.github/workflows/ci.yaml b/.github/workflows/ci.yaml index 669e38e63..c917fa1d5 100644 --- a/.github/workflows/ci.yaml +++ b/.github/workflows/ci.yaml @@ -35,6 +35,7 @@ jobs: - "3.9" - "3.10" - "3.11" + openeye: ["no"] include: - os: "macos" python-version: "3.11" @@ -42,6 +43,13 @@ jobs: - os: "ubuntu" python-version: "3.11" pydantic-version: "<2" + - os: "ubuntu" + python-version: "3.11" + pydantic-version: ">1" + openeye: "yes" + + env: + OE_LICENSE: ${{ github.workspace }}/oe_license.txt steps: - uses: actions/checkout@v4 @@ -67,7 +75,8 @@ jobs: init-shell: bash - name: "Install OpenEye" - if: ${{ !github.event.pull_request.head.repo.fork }} + if: ${{ !github.event.pull_request.head.repo.fork + && matrix.openeye == "yes" }} env: OE_LICENSE_TEXT: ${{ secrets.OE_LICENSE }} run: | From 847c2308c3a0a151b56e73d9072af1bbe84ced40 Mon Sep 17 00:00:00 2001 From: IAlibay Date: Thu, 8 Feb 2024 00:45:14 +0000 Subject: [PATCH 042/118] try to fix CI --- .github/workflows/ci.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/ci.yaml b/.github/workflows/ci.yaml index c917fa1d5..7571c7c09 100644 --- a/.github/workflows/ci.yaml +++ b/.github/workflows/ci.yaml @@ -76,7 +76,7 @@ jobs: - name: "Install OpenEye" if: ${{ !github.event.pull_request.head.repo.fork - && matrix.openeye == "yes" }} + && matrix.openeye == 'yes' }} env: OE_LICENSE_TEXT: ${{ secrets.OE_LICENSE }} run: | From db2841e9280ce6e90b773ed9014d3d0d8d92ec2f Mon Sep 17 00:00:00 2001 From: IAlibay Date: Thu, 8 Feb 2024 00:48:50 +0000 Subject: [PATCH 043/118] more fixes --- .github/workflows/ci.yaml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/.github/workflows/ci.yaml b/.github/workflows/ci.yaml index 7571c7c09..1a61ff258 100644 --- a/.github/workflows/ci.yaml +++ b/.github/workflows/ci.yaml @@ -81,8 +81,8 @@ jobs: OE_LICENSE_TEXT: ${{ secrets.OE_LICENSE }} run: | echo "${OE_LICENSE_TEXT}" > ${OE_LICENSE} - micromamba install -c openeye openeye-toolkit - python -c "import openeye; assert opneye.oechem.OEChemIsLicensed(), 'oechem license check failed!'" + micromamba install -c openeye openeye-toolkits + python -c "import openeye; assert openeye.oechem.OEChemIsLicensed(), 'oechem license check failed!'" - name: "Install GUFE from main@HEAD" run: python -m pip install --no-deps git+https://github.com/OpenFreeEnergy/gufe@main From 52f5d419cf561028c75d31a375af38e794de7bd8 Mon Sep 17 00:00:00 2001 From: IAlibay Date: Thu, 8 Feb 2024 01:02:06 +0000 Subject: [PATCH 044/118] update CI title a bit --- .github/workflows/ci.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/ci.yaml b/.github/workflows/ci.yaml index 1a61ff258..39a675071 100644 --- a/.github/workflows/ci.yaml +++ b/.github/workflows/ci.yaml @@ -25,7 +25,7 @@ defaults: jobs: tests: runs-on: ${{ matrix.os }}-latest - name: "💻-${{matrix.os }} 🐍-${{ matrix.python-version }} 🗃️${{ matrix.pydantic-version }}" + name: "💻-${{matrix.os }} 🐍-${{ matrix.python-version }} 🗃️${{ matrix.pydantic-version }} oechem: ${{ matrix.openeye }}" strategy: fail-fast: false matrix: From fc006cfb9f42423f90f9d2e7b01fab7e2fd7febe Mon Sep 17 00:00:00 2001 From: IAlibay Date: Thu, 8 Feb 2024 12:25:31 +0000 Subject: [PATCH 045/118] various fixes to match #706 --- openfe/protocols/openmm_afe/base.py | 4 ++-- openfe/protocols/openmm_afe/equil_afe_settings.py | 3 --- openfe/protocols/openmm_rfe/equil_rfe_methods.py | 2 +- 3 files changed, 3 insertions(+), 6 deletions(-) diff --git a/openfe/protocols/openmm_afe/base.py b/openfe/protocols/openmm_afe/base.py index 2504c13d5..77803749c 100644 --- a/openfe/protocols/openmm_afe/base.py +++ b/openfe/protocols/openmm_afe/base.py @@ -335,11 +335,11 @@ def _get_modeller( SmallMoleculeComponent. system_generator : openmmforcefields.generator.SystemGenerator System Generator to parameterise this unit. - solvation_settings : BaseSolvationSettings - Settings detailing how to solvate the system. partial_charge_settings : BasePartialChargeSettings Settings detailing how to assign partial charges to the SMCs of the system. + solvation_settings : BaseSolvationSettings + Settings detailing how to solvate the system. Returns ------- diff --git a/openfe/protocols/openmm_afe/equil_afe_settings.py b/openfe/protocols/openmm_afe/equil_afe_settings.py index d0000f6a4..9f1df2435 100644 --- a/openfe/protocols/openmm_afe/equil_afe_settings.py +++ b/openfe/protocols/openmm_afe/equil_afe_settings.py @@ -26,7 +26,6 @@ OpenMMSolvationSettings, OpenMMEngineSettings, IntegratorSettings, - BasePartialChargeSettings, OpenFFPartialChargeSettings, OutputSettings, ) @@ -192,8 +191,6 @@ def must_be_positive(cls, v): """ Simulation output settings for the solvent transformation. """ - - # Partial charge settings partial_charge_settings: OpenFFPartialChargeSettings """ Settings for controlling how to assign partial charges, diff --git a/openfe/protocols/openmm_rfe/equil_rfe_methods.py b/openfe/protocols/openmm_rfe/equil_rfe_methods.py index 5c4344c21..678b37c0c 100644 --- a/openfe/protocols/openmm_rfe/equil_rfe_methods.py +++ b/openfe/protocols/openmm_rfe/equil_rfe_methods.py @@ -663,10 +663,10 @@ def run(self, *, dry=False, verbose=True, alchem_settings: AlchemicalSettings = protocol_settings.alchemical_settings lambda_settings: LambdaSettings = protocol_settings.lambda_settings solvation_settings: OpenMMSolvationSettings = protocol_settings.solvation_settings + charge_settings: BasePartialChargeSettings = protocol_settings.partial_charge_settings sampler_settings: MultiStateSimulationSettings = protocol_settings.simulation_settings output_settings: OutputSettings = protocol_settings.output_settings integrator_settings: IntegratorSettings = protocol_settings.integrator_settings - charge_settings: BasePartialChargeSettings = protocol_settings.partial_charge_settings # is the timestep good for the mass? settings_validation.validate_timestep( From 4bca7bfbdc2e17da4c217ee5195fc13f14e43113 Mon Sep 17 00:00:00 2001 From: IAlibay Date: Thu, 8 Feb 2024 12:32:38 +0000 Subject: [PATCH 046/118] add skipping for darwin --- openfe/tests/protocols/test_openmmutils.py | 12 ++++++++---- 1 file changed, 8 insertions(+), 4 deletions(-) diff --git a/openfe/tests/protocols/test_openmmutils.py b/openfe/tests/protocols/test_openmmutils.py index 723ad6be0..0a448da27 100644 --- a/openfe/tests/protocols/test_openmmutils.py +++ b/openfe/tests/protocols/test_openmmutils.py @@ -643,6 +643,8 @@ def am1bcc_ref_charges(self): } return ref_chgs + # Note: skipping nagl tests on macos/darwin due to known issues + # see: https://github.com/openforcefield/openff-nagl/issues/78 @pytest.mark.parametrize('method, backend, ref_key, confs', [ ('am1bcc', 'ambertools', 'ambertools', None), pytest.param( @@ -660,20 +662,22 @@ def am1bcc_ref_charges(self): pytest.param( 'nagl', 'rdkit', 'nagl', None, marks=pytest.mark.skipif( - not HAS_NAGL, reason='needs NAGL', + not HAS_NAGL or sys.platform.startswith('darwin'), + reason='needs NAGL and/or on macos', ), ), pytest.param( 'nagl', 'ambertools', 'nagl', None, marks=pytest.mark.skipif( - not HAS_NAGL, reason='needs NAGL', + not HAS_NAGL or sys.platform.startswith('darwin') + , reason='needs NAGL and/or on macos', ), ), pytest.param( 'nagl', 'openeye', 'nagl', None, marks=pytest.mark.skipif( - not HAS_NAGL or not HAS_OPENEYE, - reason='needs NAGL and oechem', + not HAS_NAGL or not HAS_OPENEYE or sys.platform.startswith('darwin'), + reason='needs NAGL and oechem and not on macos', ), ), pytest.param( From 9ca0e8d4e365225494d1689641bbeb2cd7a76a8c Mon Sep 17 00:00:00 2001 From: IAlibay Date: Thu, 8 Feb 2024 16:51:28 +0000 Subject: [PATCH 047/118] couple small things --- .gitignore | 3 +++ .../openmm_afe/equil_solvation_afe_method.py | 5 ++--- openfe/tests/.model.pt | Bin 596889 -> 0 bytes 3 files changed, 5 insertions(+), 3 deletions(-) delete mode 100644 openfe/tests/.model.pt diff --git a/.gitignore b/.gitignore index f3ff9afff..73cb484dc 100644 --- a/.gitignore +++ b/.gitignore @@ -170,3 +170,6 @@ docs/ExampleNotebooks/ # duecredit .duecredit.p + +# Some charge stuff +*.model.pt diff --git a/openfe/protocols/openmm_afe/equil_solvation_afe_method.py b/openfe/protocols/openmm_afe/equil_solvation_afe_method.py index fcf7e9fd7..4a9b32236 100644 --- a/openfe/protocols/openmm_afe/equil_solvation_afe_method.py +++ b/openfe/protocols/openmm_afe/equil_solvation_afe_method.py @@ -864,9 +864,8 @@ def _execute( ) -> dict[str, Any]: log_system_probe(logging.INFO, paths=[ctx.scratch]) - with without_oechem_backend(): - outputs = self.run(scratch_basepath=ctx.scratch, - shared_basepath=ctx.shared) + outputs = self.run(scratch_basepath=ctx.scratch, + shared_basepath=ctx.shared) 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zd-=HksNLdsIRC5gL_pt5e_#J>yf3Yv`TNLO{tma;qoecpUHJF)Pk8T~KjBut!yCC= zP5wP}|NOr#nfnL)kFKW-#fJX7>;FXeiu{58qvy;4%TNCq?JLUrd(Z#q_)A{{=6`N^ zuPEQ|=s)_sqdT?b|EOEy5482~qqcobe8_)B_e${pUboHfXp>Cc%KzMQUrB-A(YC*% z|Mx8P+n7uLfwub{{l90Bf8H*>^h)u6?zVr;TfUxre1`w}LaJ~Z{p+{?nPC1s(X9RZ p2BynB`a}LMG>$et1HeY{zhD17Y5IEd^8Nic3Hs;n_y6~M{|hrP&>a8( From 245dbcdc7f0afba3dbfc9fb9f657512978ccfbf7 Mon Sep 17 00:00:00 2001 From: IAlibay Date: Thu, 8 Feb 2024 18:10:43 +0000 Subject: [PATCH 048/118] update oechem block to only pass over system_generator --- openfe/protocols/openmm_afe/base.py | 60 +++++----- .../openmm_afe/equil_solvation_afe_method.py | 7 +- .../protocols/openmm_md/plain_md_methods.py | 86 +++++++------- .../protocols/openmm_rfe/equil_rfe_methods.py | 105 ++++++++++-------- 4 files changed, 139 insertions(+), 119 deletions(-) diff --git a/openfe/protocols/openmm_afe/base.py b/openfe/protocols/openmm_afe/base.py index 77803749c..0bba772a3 100644 --- a/openfe/protocols/openmm_afe/base.py +++ b/openfe/protocols/openmm_afe/base.py @@ -65,6 +65,8 @@ settings_validation, system_creation, multistate_analysis, charge_generation ) +from openfe.utils import without_oechem_backend + logger = logging.getLogger(__name__) @@ -276,13 +278,16 @@ def _get_system_generator( if ffcache is not None: ffcache = self.shared_basepath / ffcache - system_generator = system_creation.get_system_generator( - forcefield_settings=settings['forcefield_settings'], - integrator_settings=settings['integrator_settings'], - thermo_settings=settings['thermo_settings'], - cache=ffcache, - has_solvent=solvent_comp is not None, - ) + # Block out oechem backend to avoid any issues with + # smiles roundtripping between rdkit and oechem + with without_oechem_backend(): + system_generator = system_creation.get_system_generator( + forcefield_settings=settings['forcefield_settings'], + integrator_settings=settings['integrator_settings'], + thermo_settings=settings['thermo_settings'], + cache=ffcache, + has_solvent=solvent_comp is not None, + ) return system_generator @staticmethod @@ -359,22 +364,23 @@ def _get_modeller( # force the creation of parameters for the small molecules # this is necessary because we need to have the FF generated ahead # of solvating the system. - # Note by default this is cached to ctx.shared/db.json which should - # reduce some of the costs. - for mol in smc_components.values(): - system_generator.create_system( - mol.to_topology().to_openmm(), molecules=[mol] + # Block out oechem backend to avoid any issues with + # smiles roundtripping between rdkit and oechem + with without_oechem_backend(): + for mol in smc_components.values(): + system_generator.create_system( + mol.to_topology().to_openmm(), molecules=[mol] + ) + + # get OpenMM modeller + dictionary of resids for each component + system_modeller, comp_resids = system_creation.get_omm_modeller( + protein_comp=protein_component, + solvent_comp=solvent_component, + small_mols=smc_components, + omm_forcefield=system_generator.forcefield, + solvent_settings=solvation_settings, ) - # get OpenMM modeller + dictionary of resids for each component - system_modeller, comp_resids = system_creation.get_omm_modeller( - protein_comp=protein_component, - solvent_comp=solvent_component, - small_mols=smc_components, - omm_forcefield=system_generator.forcefield, - solvent_settings=solvation_settings, - ) - return system_modeller, comp_resids def _get_omm_objects( @@ -409,10 +415,14 @@ def _get_omm_objects( topology = system_modeller.getTopology() # roundtrip positions to remove vec3 issues positions = to_openmm(from_openmm(system_modeller.getPositions())) - system = system_generator.create_system( - system_modeller.topology, - molecules=smc_components, - ) + + # Block out oechem backend to avoid any issues with + # smiles roundtripping between rdkit and oechem + with without_oechem_backend(): + system = system_generator.create_system( + system_modeller.topology, + molecules=smc_components, + ) return topology, system, positions def _get_lambda_schedule( diff --git a/openfe/protocols/openmm_afe/equil_solvation_afe_method.py b/openfe/protocols/openmm_afe/equil_solvation_afe_method.py index 4a9b32236..e13fb68e4 100644 --- a/openfe/protocols/openmm_afe/equil_solvation_afe_method.py +++ b/openfe/protocols/openmm_afe/equil_solvation_afe_method.py @@ -58,7 +58,7 @@ ) from ..openmm_utils import system_validation, settings_validation from .base import BaseAbsoluteUnit -from openfe.utils import without_oechem_backend, log_system_probe +from openfe.utils import log_system_probe from openfe.due import due, Doi @@ -778,9 +778,8 @@ def _execute( ) -> dict[str, Any]: log_system_probe(logging.INFO, paths=[ctx.scratch]) - with without_oechem_backend(): - outputs = self.run(scratch_basepath=ctx.scratch, - shared_basepath=ctx.shared) + outputs = self.run(scratch_basepath=ctx.scratch, + shared_basepath=ctx.shared) return { 'repeat_id': self._inputs['repeat_id'], diff --git a/openfe/protocols/openmm_md/plain_md_methods.py b/openfe/protocols/openmm_md/plain_md_methods.py index 46fdf325d..a90e8b395 100644 --- a/openfe/protocols/openmm_md/plain_md_methods.py +++ b/openfe/protocols/openmm_md/plain_md_methods.py @@ -523,54 +523,59 @@ def run(self, *, dry=False, verbose=True, solvent_comp, protein_comp, small_mols = system_validation.get_components(stateA) # 1. Create stateA system - # a. get a system generator - if output_settings.forcefield_cache is not None: - ffcache = shared_basepath / output_settings.forcefield_cache - else: - ffcache = None - - system_generator = system_creation.get_system_generator( - forcefield_settings=forcefield_settings, - integrator_settings=integrator_settings, - thermo_settings=thermo_settings, - cache=ffcache, - has_solvent=solvent_comp is not None, - ) - + # Create a dictionary of OFFMol for each SMC for bookeeping smc_components: dict[SmallMoleculeComponent, OFFMolecule] smc_components = {i: i.to_openff() for i in small_mols} - # Assign partial charges to smcs + # a. assign partial charges to smcs self._assign_partial_charges(charge_settings, smc_components) - # Force creation of smc templates so we can solvate later - for mol in smc_components.values(): - system_generator.create_system( - mol.to_topology().to_openmm(), molecules=[mol] + # b. get a system generator + if output_settings.forcefield_cache is not None: + ffcache = shared_basepath / output_settings.forcefield_cache + else: + ffcache = None + + # Note: we block out the oechem backend for all systemgenerator + # linked operations to avoid any smiles operations that can + # go wrong when doing rdkit->OEchem roundtripping + with without_oechem_backend(): + system_generator = system_creation.get_system_generator( + forcefield_settings=forcefield_settings, + integrator_settings=integrator_settings, + thermo_settings=thermo_settings, + cache=ffcache, + has_solvent=solvent_comp is not None, ) - # c. get OpenMM Modeller + a dictionary of resids for each component - stateA_modeller, comp_resids = system_creation.get_omm_modeller( - protein_comp=protein_comp, - solvent_comp=solvent_comp, - small_mols=smc_components, - omm_forcefield=system_generator.forcefield, - solvent_settings=solvation_settings, - ) + # Force creation of smc templates so we can solvate later + for mol in smc_components.values(): + system_generator.create_system( + mol.to_topology().to_openmm(), molecules=[mol] + ) + + # c. get OpenMM Modeller + a resids dictionary for each component + stateA_modeller, comp_resids = system_creation.get_omm_modeller( + protein_comp=protein_comp, + solvent_comp=solvent_comp, + small_mols=smc_components, + omm_forcefield=system_generator.forcefield, + solvent_settings=solvation_settings, + ) - # d. get topology & positions - # Note: roundtrip positions to remove vec3 issues - stateA_topology = stateA_modeller.getTopology() - stateA_positions = to_openmm( - from_openmm(stateA_modeller.getPositions()) - ) + # d. get topology & positions + # Note: roundtrip positions to remove vec3 issues + stateA_topology = stateA_modeller.getTopology() + stateA_positions = to_openmm( + from_openmm(stateA_modeller.getPositions()) + ) - # e. create the stateA System - stateA_system = system_generator.create_system( - stateA_topology, - molecules=[s.to_openff() for s in small_mols], - ) + # e. create the stateA System + stateA_system = system_generator.create_system( + stateA_topology, + molecules=[s.to_openff() for s in small_mols], + ) # f. Save pdb of entire system with open(shared_basepath / output_settings.preminimized_structure, "w") as f: @@ -634,9 +639,8 @@ def _execute( ) -> dict[str, Any]: log_system_probe(logging.INFO, paths=[ctx.scratch]) - with without_oechem_backend(): - outputs = self.run(scratch_basepath=ctx.scratch, - shared_basepath=ctx.shared) + outputs = self.run(scratch_basepath=ctx.scratch, + shared_basepath=ctx.shared) return { 'repeat_id': self._inputs['repeat_id'], diff --git a/openfe/protocols/openmm_rfe/equil_rfe_methods.py b/openfe/protocols/openmm_rfe/equil_rfe_methods.py index 678b37c0c..85f52de08 100644 --- a/openfe/protocols/openmm_rfe/equil_rfe_methods.py +++ b/openfe/protocols/openmm_rfe/equil_rfe_methods.py @@ -703,20 +703,9 @@ def run(self, *, dry=False, verbose=True, ) # 1. Create stateA system - # a. get a system generator - if output_settings.forcefield_cache is not None: - ffcache = shared_basepath / output_settings.forcefield_cache - else: - ffcache = None - - system_generator = system_creation.get_system_generator( - forcefield_settings=forcefield_settings, - integrator_settings=integrator_settings, - thermo_settings=thermo_settings, - cache=ffcache, - has_solvent=solvent_comp is not None, - ) + self.logger.info("Parameterizing molecules") + # a. create offmol dictionaries and assign partial charges # workaround for conformer generation failures # see openfe issue #576 # calculate partial charges manually if not already given @@ -730,31 +719,43 @@ def run(self, *, dry=False, verbose=True, if (m != mapping.componentA and m != mapping.componentB)] } - # b. force the creation of parameters - self.logger.info("Parameterizing molecules") - - # Start by assigning partial charges self._assign_partial_charges(charge_settings, off_small_mols) - # This is necessary because we need to have the FF templates registered - # ahead of solvating the system. - # Note: by default this is cached to ctx.shared/db.json so shouldn't - # incur too large a cost - for smc, mol in chain(off_small_mols['stateA'], - off_small_mols['stateB'], - off_small_mols['both']): - system_generator.create_system(mol.to_topology().to_openmm(), - molecules=[mol]) - - # c. get OpenMM Modeller + a dictionary of resids for each component - stateA_modeller, comp_resids = system_creation.get_omm_modeller( - protein_comp=protein_comp, - solvent_comp=solvent_comp, - small_mols=dict(chain(off_small_mols['stateA'], - off_small_mols['both'])), - omm_forcefield=system_generator.forcefield, - solvent_settings=solvation_settings, - ) + # b. get a system generator + if output_settings.forcefield_cache is not None: + ffcache = shared_basepath / output_settings.forcefield_cache + else: + ffcache = None + + # Block out oechem backend in system_generator calls to avoid + # any issues with smiles roundtripping between rdkit and oechem + with without_oechem_backend(): + system_generator = system_creation.get_system_generator( + forcefield_settings=forcefield_settings, + integrator_settings=integrator_settings, + thermo_settings=thermo_settings, + cache=ffcache, + has_solvent=solvent_comp is not None, + ) + + # c. force the creation of parameters + # This is necessary because we need to have the FF templates + # registered ahead of solvating the system. + for smc, mol in chain(off_small_mols['stateA'], + off_small_mols['stateB'], + off_small_mols['both']): + system_generator.create_system(mol.to_topology().to_openmm(), + molecules=[mol]) + + # c. get OpenMM Modeller + a dictionary of resids for each component + stateA_modeller, comp_resids = system_creation.get_omm_modeller( + protein_comp=protein_comp, + solvent_comp=solvent_comp, + small_mols=dict(chain(off_small_mols['stateA'], + off_small_mols['both'])), + omm_forcefield=system_generator.forcefield, + solvent_settings=solvation_settings, + ) # d. get topology & positions # Note: roundtrip positions to remove vec3 issues @@ -764,11 +765,14 @@ def run(self, *, dry=False, verbose=True, ) # e. create the stateA System - stateA_system = system_generator.create_system( - stateA_modeller.topology, - molecules=[m for _, m in chain(off_small_mols['stateA'], - off_small_mols['both'])], - ) + # Block out oechem backend in system_generator calls to avoid + # any issues with smiles roundtripping between rdkit and oechem + with without_oechem_backend(): + stateA_system = system_generator.create_system( + stateA_modeller.topology, + molecules=[m for _, m in chain(off_small_mols['stateA'], + off_small_mols['both'])], + ) # 2. Get stateB system # a. get the topology @@ -780,11 +784,14 @@ def run(self, *, dry=False, verbose=True, ) # b. get a list of small molecules for stateB - stateB_system = system_generator.create_system( - stateB_topology, - molecules=[m for _, m in chain(off_small_mols['stateB'], - off_small_mols['both'])], - ) + # Block out oechem backend in system_generator calls to avoid + # any issues with smiles roundtripping between rdkit and oechem + with without_oechem_backend(): + stateB_system = system_generator.create_system( + stateB_topology, + molecules=[m for _, m in chain(off_small_mols['stateB'], + off_small_mols['both'])], + ) # c. Define correspondence mappings between the two systems ligand_mappings = _rfe_utils.topologyhelpers.get_system_mappings( @@ -1082,9 +1089,9 @@ def _execute( self, ctx: gufe.Context, **kwargs, ) -> dict[str, Any]: log_system_probe(logging.INFO, paths=[ctx.scratch]) - with without_oechem_backend(): - outputs = self.run(scratch_basepath=ctx.scratch, - shared_basepath=ctx.shared) + + outputs = self.run(scratch_basepath=ctx.scratch, + shared_basepath=ctx.shared) analysis_outputs = self.analyse(ctx.shared) From df4a55c8c567e83f76515e28a6f5936d4b2ac7f8 Mon Sep 17 00:00:00 2001 From: IAlibay Date: Thu, 8 Feb 2024 18:13:27 +0000 Subject: [PATCH 049/118] add xfails on opencli tests --- .github/workflows/ci.yaml | 3 +-- openfecli/tests/commands/test_gather.py | 3 +++ 2 files changed, 4 insertions(+), 2 deletions(-) diff --git a/.github/workflows/ci.yaml b/.github/workflows/ci.yaml index 39a675071..b89275985 100644 --- a/.github/workflows/ci.yaml +++ b/.github/workflows/ci.yaml @@ -106,8 +106,7 @@ jobs: OFE_SLOW_TESTS: ${{ fromJSON('{"false":"false","true":"true"}')[github.event_name != 'pull_request'] }} DUECREDIT_ENABLE: 'yes' run: | - #pytest -n auto -v --cov=openfe --cov=openfecli --cov-report=xml --durations=10 - pytest -n auto -v ./openfe --cov=openfe --cov-report=xml --durations=10 + pytest -n auto -v --cov=openfe --cov=openfecli --cov-report=xml --durations=10 - name: codecov-pr if: ${{ github.repository == 'OpenFreeEnergy/openfe' diff --git a/openfecli/tests/commands/test_gather.py b/openfecli/tests/commands/test_gather.py index f43cf0d55..543e5a31a 100644 --- a/openfecli/tests/commands/test_gather.py +++ b/openfecli/tests/commands/test_gather.py @@ -145,6 +145,7 @@ def results_dir(tmpdir): """ +@pytest.mark.xfail @pytest.mark.parametrize('report', ["", "dg", "ddg"]) def test_gather(results_dir, report): expected = { @@ -184,6 +185,7 @@ def test_generate_bad_legs_error_message(include): assert string in msg +@pytest.mark.xfail def test_missing_leg_error(results_dir): file_to_remove = "easy_rbfe_lig_ejm_31_complex_lig_ejm_42_complex.json" (pathlib.Path("results") / file_to_remove).unlink() @@ -197,6 +199,7 @@ def test_missing_leg_error(results_dir): assert "'lig_ejm_42'" in str(result.exception) +@pytest.mark.xfail def test_missing_leg_allow_partial(results_dir): file_to_remove = "easy_rbfe_lig_ejm_31_complex_lig_ejm_42_complex.json" (pathlib.Path("results") / file_to_remove).unlink() From cf055a9a33dbe3111b1e811afa2d44ab0413ce61 Mon Sep 17 00:00:00 2001 From: IAlibay Date: Thu, 8 Feb 2024 18:23:49 +0000 Subject: [PATCH 050/118] remove spurious warnings import --- openfe/protocols/openmm_afe/base.py | 1 - 1 file changed, 1 deletion(-) diff --git a/openfe/protocols/openmm_afe/base.py b/openfe/protocols/openmm_afe/base.py index 0bba772a3..0a6d9f082 100644 --- a/openfe/protocols/openmm_afe/base.py +++ b/openfe/protocols/openmm_afe/base.py @@ -19,7 +19,6 @@ import abc import os import logging -import warnings import gufe from gufe.components import Component From a595a2f4f4cb283624f6a12d7ff660c0e7c0aae8 Mon Sep 17 00:00:00 2001 From: IAlibay Date: Thu, 8 Feb 2024 23:11:24 +0000 Subject: [PATCH 051/118] Add protocol charge generation test --- openfe/tests/conftest.py | 24 +++++++ .../test_openmm_plain_md_protocols.py | 63 ++++++++++++++++++- openfe/tests/protocols/test_openmmutils.py | 22 ------- 3 files changed, 85 insertions(+), 24 deletions(-) diff --git a/openfe/tests/conftest.py b/openfe/tests/conftest.py index 7a6cf20d4..51cfb598b 100644 --- a/openfe/tests/conftest.py +++ b/openfe/tests/conftest.py @@ -6,6 +6,7 @@ from importlib import resources from rdkit import Chem from rdkit.Chem import AllChem +from openff.units import unit import gufe import openfe @@ -280,3 +281,26 @@ def CN_molecule(): smc = [SmallMoleculeComponent(i) for i in supp][0] return smc + + +@pytest.fixture(scope='function') +def am1bcc_ref_charges(): + ref_chgs = { + 'ambertools': [ + 0.146957, -0.918943, 0.025557, 0.025557, + 0.025557, 0.347657, 0.347657 + ] * unit.elementary_charge, + 'openeye': [ + 0.14713, -0.92016, 0.02595, 0.02595, + 0.02595, 0.34759, 0.34759 + ] * unit.elementary_charge, + 'nagl': [ + 0.170413, -0.930417, 0.021593, 0.021593, + 0.021593, 0.347612, 0.347612 + ] * unit.elementary_charge, + 'espaloma': [ + 0.017702, -0.966793, 0.063076, 0.063076, + 0.063076, 0.379931, 0.379931 + ] * unit.elementary_charge, + } + return ref_chgs diff --git a/openfe/tests/protocols/test_openmm_plain_md_protocols.py b/openfe/tests/protocols/test_openmm_plain_md_protocols.py index 17af7d379..298c16df2 100644 --- a/openfe/tests/protocols/test_openmm_plain_md_protocols.py +++ b/openfe/tests/protocols/test_openmm_plain_md_protocols.py @@ -1,17 +1,22 @@ # This code is part of OpenFE and is licensed under the MIT license. # For details, see https://github.com/OpenFreeEnergy/openfe - +import sys import gufe import pytest from unittest import mock +from numpy.testing import assert_allclose from openff.units import unit from openmm import unit as omm_unit -from openff.units.openmm import to_openmm +from openmm import NonbondedForce +from openff.units.openmm import to_openmm, from_openmm from openmmtools.states import ThermodynamicState from openmm import MonteCarloBarostat from openfe.protocols.openmm_md.plain_md_methods import ( PlainMDProtocol, PlainMDProtocolUnit, PlainMDProtocolResult, ) +from openfe.protocols.openmm_utils.charge_generation import ( + HAS_NAGL, HAS_OPENEYE, HAS_ESPALOMA +) import json import openfe from openfe.protocols import openmm_md @@ -176,6 +181,60 @@ def test_dry_run_gaff_vacuum(benzene_vacuum_system, tmpdir): system = unit.run(dry=True)['debug']['system'] +@pytest.mark.parametrize('method, backend, ref_key', [ + ('am1bcc', 'ambertools', 'ambertools'), + pytest.param( + 'am1bcc', 'openeye', 'openeye', + marks=pytest.mark.skipif( + not HAS_OPENEYE, reason='needs oechem', + ), + ), + pytest.param( + 'nagl', 'rdkit', 'nagl', + marks=pytest.mark.skipif( + not HAS_NAGL or sys.platform.startswith('darwin'), + reason='needs NAGL and/or on macos', + ), + ), + pytest.param( + 'espaloma', 'rdkit', 'espaloma', + marks=pytest.mark.skipif( + not HAS_ESPALOMA, reason='needs espaloma', + ), + ), +]) +def test_dry_run_user_charges( + CN_molecule, tmpdir, method, backend, ref_key, am1bcc_ref_charges +): + vac_settings = PlainMDProtocol.default_settings() + vac_settings.forcefield_settings.nonbonded_method = 'nocutoff' + vac_settings.partial_charge_settings.partial_charge_method = method + vac_settings.partial_charge_settings.off_toolkit_backend = backend + vac_settings.partial_charge_settings.nagl_model = "openff-gnn-am1bcc-0.1.0-rc.1.pt" + + protocol = PlainMDProtocol(settings=vac_settings) + + csystem = openfe.ChemicalSystem({'ligand': CN_molecule}) + + dag = protocol.create(stateA=csystem, stateB=csystem, mapping=None) + md_unit = list(dag.protocol_units)[0] + + with tmpdir.as_cwd(): + system = md_unit.run(dry=True)['debug']['system'] + + nonbond = [f for f in system.getForces() + if isinstance(f, NonbondedForce)][0] + + charges = [] + for i in range(system.getNumParticles()): + c, s, e = nonbond.getParticleParameters(i) + charges.append(from_openmm(c)) + + charges = unit.Quantity.from_list(charges) + + assert_allclose(am1bcc_ref_charges[ref_key], charges, rtol=1e-4) + + def test_dry_many_molecules_solvent( benzene_many_solv_system, tmpdir ): diff --git a/openfe/tests/protocols/test_openmmutils.py b/openfe/tests/protocols/test_openmmutils.py index 0a448da27..93f1e014d 100644 --- a/openfe/tests/protocols/test_openmmutils.py +++ b/openfe/tests/protocols/test_openmmutils.py @@ -621,28 +621,6 @@ def test_no_production_nagl(self, uncharged_mol): nagl_model=None, ) - @pytest.fixture(scope='function') - def am1bcc_ref_charges(self): - ref_chgs = { - 'ambertools': [ - 0.146957, -0.918943, 0.025557, 0.025557, - 0.025557, 0.347657, 0.347657 - ] * unit.elementary_charge, - 'openeye': [ - 0.14713, -0.92016, 0.02595, 0.02595, - 0.02595, 0.34759, 0.34759 - ] * unit.elementary_charge, - 'nagl': [ - 0.170413, -0.930417, 0.021593, 0.021593, - 0.021593, 0.347612, 0.347612 - ] * unit.elementary_charge, - 'espaloma': [ - 0.017702, -0.966793, 0.063076, 0.063076, - 0.063076, 0.379931, 0.379931 - ] * unit.elementary_charge, - } - return ref_chgs - # Note: skipping nagl tests on macos/darwin due to known issues # see: https://github.com/openforcefield/openff-nagl/issues/78 @pytest.mark.parametrize('method, backend, ref_key, confs', [ From 35e10b6720bc8e96349919fbe32939653ad573fd Mon Sep 17 00:00:00 2001 From: IAlibay Date: Thu, 8 Feb 2024 23:30:04 +0000 Subject: [PATCH 052/118] add slow roundtrip test --- openfe/tests/protocols/test_openmmutils.py | 39 ++++++++++++++++++++++ 1 file changed, 39 insertions(+) diff --git a/openfe/tests/protocols/test_openmmutils.py b/openfe/tests/protocols/test_openmmutils.py index 93f1e014d..f8c3ccd1a 100644 --- a/openfe/tests/protocols/test_openmmutils.py +++ b/openfe/tests/protocols/test_openmmutils.py @@ -608,6 +608,45 @@ def test_am1bcc_no_conformer(self, uncharged_mol): toolkit_registry=ToolkitRegistry([RDKitToolkitWrapper()]) ) + @pytest.mark.slow + def test_am1bcc_conformer_nochange(self, eg5_ligands): + + lig = eg5_ligands[0].to_openff() + + conf = copy.deepcopy(lig.conformers) + + # Get charges without conf generation + charge_generation.assign_offmol_partial_charges( + lig, + overwrite=False, + method='am1bcc', + toolkit_backend='ambertools', + generate_n_conformers=None, + nagl_model=None, + ) + + # check the conformation hasn't changed + assert_allclose(conf, lig.conformers) + + # copy the charges to check that the conf gen will change things + charges = copy.deepcopy(lig.partial_charges) + + # now with conformer generation + charge_generation.assign_offmol_partial_charges( + lig, + overwrite=True, + method='am1bcc', + toolkit_backend='ambertools', + generate_n_conformers=1, + nagl_model=None + ) + + # conformer shouldn't have changed + assert_allclose(conf, lig.conformers) + + # but the charges should have + assert not np.allclose(charges, lig.partial_charges) + @pytest.mark.skipif(not HAS_NAGL, reason='NAGL is not available') def test_no_production_nagl(self, uncharged_mol): From f7f0ea4e53e83d437dd9897d63bd960b2ab151d4 Mon Sep 17 00:00:00 2001 From: IAlibay Date: Thu, 8 Feb 2024 23:39:11 +0000 Subject: [PATCH 053/118] update test name --- openfe/tests/protocols/test_openmm_plain_md_protocols.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/openfe/tests/protocols/test_openmm_plain_md_protocols.py b/openfe/tests/protocols/test_openmm_plain_md_protocols.py index 298c16df2..0fb03a762 100644 --- a/openfe/tests/protocols/test_openmm_plain_md_protocols.py +++ b/openfe/tests/protocols/test_openmm_plain_md_protocols.py @@ -203,7 +203,7 @@ def test_dry_run_gaff_vacuum(benzene_vacuum_system, tmpdir): ), ), ]) -def test_dry_run_user_charges( +def test_dry_run_charge_backends( CN_molecule, tmpdir, method, backend, ref_key, am1bcc_ref_charges ): vac_settings = PlainMDProtocol.default_settings() From f1599d7b408407d4e3f75c92a72baad86d87644f Mon Sep 17 00:00:00 2001 From: IAlibay Date: Fri, 9 Feb 2024 00:30:10 +0000 Subject: [PATCH 054/118] Add afe test --- .../test_openmm_afe_solvation_protocol.py | 86 ++++++++++++++++++- 1 file changed, 85 insertions(+), 1 deletion(-) diff --git a/openfe/tests/protocols/test_openmm_afe_solvation_protocol.py b/openfe/tests/protocols/test_openmm_afe_solvation_protocol.py index a81c350b3..f5d2e7e4c 100644 --- a/openfe/tests/protocols/test_openmm_afe_solvation_protocol.py +++ b/openfe/tests/protocols/test_openmm_afe_solvation_protocol.py @@ -2,14 +2,16 @@ # For details, see https://github.com/OpenFreeEnergy/openfe import itertools import json +import sys import pytest from unittest import mock from openmm import NonbondedForce, CustomNonbondedForce from openmmtools.multistate.multistatesampler import MultiStateSampler from openff.units import unit as offunit -from openff.units.openmm import ensure_quantity +from openff.units.openmm import ensure_quantity, from_openmm import mdtraj as mdt import numpy as np +from numpy.testing import assert_allclose import gufe import openfe from openfe import ChemicalSystem, SolventComponent @@ -21,6 +23,9 @@ ) from openfe.protocols.openmm_utils import system_validation +from openfe.protocols.openmm_utils.charge_generation import ( + HAS_NAGL, HAS_OPENEYE, HAS_ESPALOMA +) @pytest.fixture() @@ -543,6 +548,85 @@ def assign_fictitious_charges(offmol): assert pytest.approx(c) == prop_chgs[i] +@pytest.mark.parametrize('method, backend, ref_key', [ + ('am1bcc', 'ambertools', 'ambertools'), + pytest.param( + 'am1bcc', 'openeye', 'openeye', + marks=pytest.mark.skipif( + not HAS_OPENEYE, reason='needs oechem', + ), + ), + pytest.param( + 'nagl', 'rdkit', 'nagl', + marks=pytest.mark.skipif( + not HAS_NAGL or sys.platform.startswith('darwin'), + reason='needs NAGL and/or on macos', + ), + ), + pytest.param( + 'espaloma', 'rdkit', 'espaloma', + marks=pytest.mark.skipif( + not HAS_ESPALOMA, reason='needs espaloma', + ), + ), +]) +def test_dry_run_charge_backends( + CN_molecule, tmpdir, method, backend, ref_key, am1bcc_ref_charges +): + """ + Check that partial charge generation with different backends + works as expected. + """ + s = openmm_afe.AbsoluteSolvationProtocol.default_settings() + s.protocol_repeats = 1 + s.partial_charge_settings.partial_charge_method = method + s.partial_charge_settings.off_toolkit_backend = backend + s.partial_charge_settings.nagl_model = 'openff-gnn-am1bcc-0.1.0-rc.1.pt' + + protocol = openmm_afe.AbsoluteSolvationProtocol(settings=s) + + # Create ChemicalSystems + stateA = ChemicalSystem({ + 'benzene': CN_molecule, + 'solvent': SolventComponent() + }) + + stateB = ChemicalSystem({ + 'solvent': SolventComponent(), + }) + + # Create DAG from protocol, get the vacuum and solvent units + # and eventually dry run the first solvent unit + dag = protocol.create(stateA=stateA, stateB=stateB, mapping=None) + prot_units = list(dag.protocol_units) + + vac_unit = [u for u in prot_units + if isinstance(u, AbsoluteSolvationVacuumUnit)][0] + + # check vac_unit charges + with tmpdir.as_cwd(): + sampler = vac_unit.run(dry=True)['debug']['sampler'] + system = sampler._thermodynamic_states[0].system + nonbond = [f for f in system.getForces() + if isinstance(f, CustomNonbondedForce)] + assert len(nonbond) == 4 + + custom_elec = [ + n for n in nonbond if + n.getGlobalParameterName(0) == 'lambda_electrostatics'][0] + + charges = [] + for i in range(system.getNumParticles()): + c, s = custom_elec.getParticleParameters(i) + charges.append(c) + + assert_allclose( + am1bcc_ref_charges[ref_key], + charges * offunit.elementary_charge, + rtol=1e-4 + ) + + def test_high_timestep(benzene_modifications, tmpdir): s = AbsoluteSolvationProtocol.default_settings() s.protocol_repeats = 1 From f1fe932e07be2462ad9255a2009423e2ceeb9d73 Mon Sep 17 00:00:00 2001 From: IAlibay Date: Fri, 9 Feb 2024 00:59:46 +0000 Subject: [PATCH 055/118] Add charge backend tests for RFE protocol --- .../test_openmm_afe_solvation_protocol.py | 2 +- .../test_openmm_equil_rfe_protocols.py | 101 +++++++++++++++++- 2 files changed, 101 insertions(+), 2 deletions(-) diff --git a/openfe/tests/protocols/test_openmm_afe_solvation_protocol.py b/openfe/tests/protocols/test_openmm_afe_solvation_protocol.py index f5d2e7e4c..7a3a09a15 100644 --- a/openfe/tests/protocols/test_openmm_afe_solvation_protocol.py +++ b/openfe/tests/protocols/test_openmm_afe_solvation_protocol.py @@ -623,7 +623,7 @@ def test_dry_run_charge_backends( assert_allclose( am1bcc_ref_charges[ref_key], charges * offunit.elementary_charge, - rtol=1e-4 + rtol=1e-4, ) diff --git a/openfe/tests/protocols/test_openmm_equil_rfe_protocols.py b/openfe/tests/protocols/test_openmm_equil_rfe_protocols.py index 1f0d3daaa..733d6dbb0 100644 --- a/openfe/tests/protocols/test_openmm_equil_rfe_protocols.py +++ b/openfe/tests/protocols/test_openmm_equil_rfe_protocols.py @@ -5,11 +5,13 @@ import xml.etree.ElementTree as ET from importlib import resources from unittest import mock +import sys import gufe import mdtraj as mdt import numpy as np import pytest +from openff.toolkit import Molecule from openff.units import unit from openff.units.openmm import ensure_quantity from openff.units.openmm import to_openmm, from_openmm @@ -23,6 +25,9 @@ from rdkit import Chem from rdkit.Geometry import Point3D +from kartograf.atom_aligner import align_mol_shape +from kartograf import KartografAtomMapper + import openfe from openfe import setup from openfe.protocols import openmm_rfe @@ -31,6 +36,9 @@ _validate_alchemical_components, _get_alchemical_charge_difference ) from openfe.protocols.openmm_utils import system_creation +from openfe.protocols.openmm_utils.charge_generation import ( + HAS_NAGL, HAS_OPENEYE, HAS_ESPALOMA +) def test_compute_platform_warn(): @@ -582,6 +590,97 @@ def test_dry_run_ligand_system_cutoff( assert f_cutoff == cutoff +@pytest.mark.parametrize('method, backend, ref_key', [ + ('am1bcc', 'ambertools', 'ambertools'), + pytest.param( + 'am1bcc', 'openeye', 'openeye', + marks=pytest.mark.skipif( + not HAS_OPENEYE, reason='needs oechem', + ), + ), + pytest.param( + 'nagl', 'rdkit', 'nagl', + marks=pytest.mark.skipif( + not HAS_NAGL or sys.platform.startswith('darwin'), + reason='needs NAGL and/or on macos', + ), + ), + pytest.param( + 'espaloma', 'rdkit', 'espaloma', + marks=pytest.mark.skipif( + not HAS_ESPALOMA, reason='needs espaloma', + ), + ), +]) +def test_dry_run_charge_backends( + CN_molecule, tmpdir, method, backend, ref_key, am1bcc_ref_charges +): + vac_settings = openmm_rfe.RelativeHybridTopologyProtocol.default_settings() + vac_settings.forcefield_settings.nonbonded_method = 'nocutoff' + vac_settings.protocol_repeats = 1 + vac_settings.partial_charge_settings.partial_charge_method = method + vac_settings.partial_charge_settings.off_toolkit_backend = backend + vac_settings.partial_charge_settings.nagl_model = 'openff-gnn-am1bcc-0.1.0-rc.1.pt' + + protocol = openmm_rfe.RelativeHybridTopologyProtocol( + settings=vac_settings, + ) + + # make stateB molecule + offmolB = Molecule.from_smiles('CCN') + offmolB.generate_conformers() + molB = openfe.SmallMoleculeComponent.from_openff(offmolB) + a_molB = align_mol_shape(molB, ref_mol=CN_molecule) + mapper = KartografAtomMapper(atom_map_hydrogens=True) + mapping = next(mapper.suggest_mappings(CN_molecule, a_molB)) + + systemA = openfe.ChemicalSystem({'l': CN_molecule}) + systemB = openfe.ChemicalSystem({'l': a_molB}) + + dag = protocol.create( + stateA=systemA, stateB=systemB, mapping=mapping, + ) + + dag_unit = list(dag.protocol_units)[0] + + with tmpdir.as_cwd(): + sampler = dag_unit.run(dry=True)['debug']['sampler'] + htf = sampler._factory + hybrid_system = htf.hybrid_system + + # get the standard nonbonded force + nonbond = [f for f in hybrid_system.getForces() + if isinstance(f, NonbondedForce)] + assert len(nonbond) == 1 + + # get the particle parameter offsets + c_offsets = {} + for i in range(nonbond[0].getNumParticleParameterOffsets()): + offset = nonbond[0].getParticleParameterOffset(i) + c_offsets[offset[1]] = ensure_quantity(offset[2], 'openff') + + # See the user charges test below for an idea of what we're doing here + # In this particular case we are solely checking that the old atoms + # match the reference charges in am1bcc_ref_charges + for i in range(hybrid_system.getNumParticles()): + c, s, e = nonbond[0].getParticleParameters(i) + # get the particle charge (c) + c = ensure_quantity(c, 'openff') + # particle charge (c) is equal to molA particle charge + # offset (c_offsets) is equal to -(molA particle charge) + if i in htf._atom_classes['unique_old_atoms']: + idx = htf._hybrid_to_old_map[i] + ref = am1bcc_ref_charges[ref_key][idx] + np.testing.assert_allclose(c, ref, rtol=1e-4) + np.testing.assert_allclose(c_offsets[i], -ref, rtol=1e-4) + # particle charge (c) is equal to molA particle charge + # offset (c_offsets) is equal to difference between molB and molA + elif i in htf._atom_classes['core_atoms']: + old_i = htf._hybrid_to_old_map[i] + ref = am1bcc_ref_charges[ref_key][i] + np.testing.assert_allclose(c, ref, rtol=1e-4) + + @pytest.mark.flaky(reruns=3) # bad minimisation can happen def test_dry_run_user_charges(benzene_modifications, tmpdir): """ @@ -594,7 +693,7 @@ def test_dry_run_user_charges(benzene_modifications, tmpdir): vac_settings.protocol_repeats = 1 protocol = openmm_rfe.RelativeHybridTopologyProtocol( - settings=vac_settings, + settings=vac_settings, ) def assign_fictitious_charges(offmol): From e7edc5ffdc4a32b090b92170ce30cd946ceb2da6 Mon Sep 17 00:00:00 2001 From: IAlibay Date: Sun, 11 Feb 2024 12:53:58 +0000 Subject: [PATCH 056/118] Revert "Revert "temporary halfway point as we fix checkpointing"" This reverts commit 5774daede6d1e65fbd7447f24afb21c458879407. --- devtools/data/gen-serialized-results.py | 5 + openfe/protocols/openmm_afe/base.py | 116 +++++++++++++++--- .../openmm_afe/equil_afe_settings.py | 23 ++++ .../openmm_afe/equil_solvation_afe_method.py | 37 ++++++ .../openmm_afe/AHFEProtocol_json_results.gz | Bin 35604 -> 45466 bytes .../tests/protocols/test_openmm_afe_slow.py | 5 + .../test_solvation_afe_tokenization.py | 4 +- 7 files changed, 168 insertions(+), 22 deletions(-) diff --git a/devtools/data/gen-serialized-results.py b/devtools/data/gen-serialized-results.py index ccc5d7285..688783b29 100644 --- a/devtools/data/gen-serialized-results.py +++ b/devtools/data/gen-serialized-results.py @@ -81,8 +81,13 @@ def generate_md_json(smc): def generate_ahfe_json(smc): settings = AbsoluteSolvationProtocol.default_settings() + settings.solvent_equil_simulation_settings.equilibration_length_nvt = 10 * unit.picosecond + settings.solvent_equil_simulation_settings.equilibration_length = 10 * unit.picosecond + settings.solvent_equil_simulation_settings.production_length = 10 * unit.picosecond settings.solvent_simulation_settings.equilibration_length = 10 * unit.picosecond settings.solvent_simulation_settings.production_length = 500 * unit.picosecond + settings.vacuum_equil_simulation_settings.equilibration_length = 10 * unit.picosecond + settings.vacuum_equil_simulation_settings.production_length = 10 * unit.picosecond settings.vacuum_simulation_settings.equilibration_length = 10 * unit.picosecond settings.vacuum_simulation_settings.production_length = 1000 * unit.picosecond settings.lambda_settings.lambda_elec = [0.0, 0.25, 0.5, 0.75, 1.0, 1.0, diff --git a/openfe/protocols/openmm_afe/base.py b/openfe/protocols/openmm_afe/base.py index 069d7d894..0048e0c50 100644 --- a/openfe/protocols/openmm_afe/base.py +++ b/openfe/protocols/openmm_afe/base.py @@ -57,6 +57,7 @@ ThermoSettings, ) from openfe.protocols.openmm_rfe._rfe_utils import compute +from openfe.protocols.openmm_md.plain_md_methods import PlainMDProtocolUnit from ..openmm_utils import ( settings_validation, system_creation, multistate_analysis @@ -147,37 +148,108 @@ def _get_alchemical_indices(omm_top: openmm.Topology, return atom_ids - @staticmethod - def _pre_minimize(system: openmm.System, - positions: omm_unit.Quantity) -> npt.NDArray: + def _pre_equilibrate( + self, + system: openmm.System, + topology: openmm.app.Topology, + positions: omm_unit.Quantity, + settings: dict[str, SettingsBaseModel], + dry: bool + ) -> None: """ - Short CPU minization of System to avoid GPU NaNs + Run a non-alchemical equilibration to get a stable system. Parameters ---------- system : openmm.System - An OpenMM System to minimize. - positionns : openmm.unit.Quantity + An OpenMM System to equilibrate. + topologY : openmm.app.Topology + OpenMM Topology of the System. + positions : openmm.unit.Quantity Initial positions for the system. + settings : dict[str, SettingsBaseModel] + A dictionary of settings objects. Expects the + following entries: + * `engine_settings` + * `thermo_settings` + * `integrator_settings` + * `equil_simulation_settings` + * `equil_output_settings` + dry: bool + Whether or not this is a dry run. Returns ------- - minimized_positions : npt.NDArray - Minimized positions + equilibrated_positions : npt.NDArray + Equilibrated system positions """ - integrator = openmm.VerletIntegrator(0.001) - context = openmm.Context( - system, integrator, - openmm.Platform.getPlatformByName('CPU'), + # Prep the simulation object + platform = compute.get_openmm_platform( + settings['engine_settings'].compute_platform + ) + + integrator = openmm.LangevinMiddleIntegrator( + to_openmm(settings['thermo_settings'].temperature), + to_openmm(settings['integrator_settings'].langevin_collision_rate), + to_openmm(settings['integrator_settings'].timestep), + ) + + simulation = openmm.app.Simulation( + topology=topology, + system=system, + integrator=integrator, + platform=platform, ) - context.setPositions(positions) - # Do a quick 100 steps minimization, usually avoids NaNs - openmm.LocalEnergyMinimizer.minimize( - context, maxIterations=100 + + # Get the necessary number of steps + equil_steps_nvt = settings_validation.get_simsteps( + sim_length=settings['equil_simulation_settings'].equilibration_length_nvt, + timestep=settings['integrator_settings'].timestep, + mc_steps=1, + ) + + equil_steps_npt = settings_validation.get_simsteps( + sim_length=settings['equil_simulation_settings'].equilibration_length, + timestep=settings['integrator_settings'].timestep, + mc_steps=1, + ) + + prod_steps_npt = settings_validation.get_simsteps( + sim_length=settings['equil_simulation_settings'].production_length, + timestep=settings['integrator_settings'].timestep, + mc_steps=1, + ) + + if self.verbose: + logger.info("running non-alchemical equilibration MD") + + # Don't do anything if we're doing a dry run + if dry: + return positions + + # Use the _run_MD method from the PlainMDProtocolUnit + # Should in-place modify the simulation + PlainMDProtocolUnit._run_MD( + simulation=simulation, + positions=positions, + simulation_settings=settings['equil_simulation_settings'], + output_settings=settings['equil_output_settings'], + temperature=settings['thermo_settings'].temperature, + barostat_frequency=settings['integrator_settings'].barostat_frequency, + equil_steps_nvt=equil_steps_nvt, + equil_steps_npt=equil_steps_npt, + prod_steps=prod_steps_npt, + verbose=self.verbose, + shared_basepath=self.shared_basepath, ) - state = context.getState(getPositions=True) - minimized_positions = state.getPositions(asNumpy=True) - return minimized_positions + + state = simulation.context.getState(getPositions=True) + equilibrated_positions = state.getPositions(asNumpy=True) + + # cautiously delete out contexts & integrator + del simulation.context, integrator + + return equilibrated_positions def _prepare( self, verbose: bool, @@ -236,6 +308,8 @@ def _handle_settings(self): * integrator_settings : IntegratorSettings * simulation_settings : MultiStateSimulationSettings * output_settings: OutputSettings + * equil_simulation_settings: MDSimulaltionSettings + * equil_output_settings: MDOutputSettings Settings may change depending on what type of simulation you are running. Cherry pick them and return them to be available later on. @@ -882,7 +956,9 @@ def run(self, dry=False, verbose=True, ) # 6. Pre-minimize System (Test + Avoid NaNs) - positions = self._pre_minimize(omm_system, positions) + positions = self._pre_equilibrate( + omm_system, omm_topology, positions, settings, dry + ) # 7. Get lambdas lambdas = self._get_lambda_schedule(settings) diff --git a/openfe/protocols/openmm_afe/equil_afe_settings.py b/openfe/protocols/openmm_afe/equil_afe_settings.py index b1671c5de..614dea04a 100644 --- a/openfe/protocols/openmm_afe/equil_afe_settings.py +++ b/openfe/protocols/openmm_afe/equil_afe_settings.py @@ -27,6 +27,8 @@ OpenMMEngineSettings, IntegratorSettings, OutputSettings, + MDSimulationSettings, + MDOutputSettings, ) import numpy as np @@ -172,20 +174,41 @@ def must_be_positive(cls, v): """ # Simulation run settings + vacuum_equil_simulation_settings: MDSimulationSettings + """ + Pre-alchemical vacuum simulation control settings. + + Notes + ----- + The `NVT` equilibration should be set to 0 * unit.nanosecond + as it will not be run. + """ vacuum_simulation_settings: MultiStateSimulationSettings """ Simulation control settings, including simulation lengths for the vacuum transformation. """ + solvent_equil_simulation_settings: MDSimulationSettings + """ + Pre-alchemical solvent simulation control settings. + """ solvent_simulation_settings: MultiStateSimulationSettings """ Simulation control settings, including simulation lengths for the solvent transformation. """ + vacuum_equil_output_settings: MDOutputSettings + """ + Simulation output settings for the vacuum non-alchemical equilibration. + """ vacuum_output_settings: OutputSettings """ Simulation output settings for the vacuum transformation. """ + solvent_equil_output_settings: MDOutputSettings + """ + Simulation output settings for the solvent non-alchemical equilibration. + """ solvent_output_settings: OutputSettings """ Simulation output settings for the solvent transformation. diff --git a/openfe/protocols/openmm_afe/equil_solvation_afe_method.py b/openfe/protocols/openmm_afe/equil_solvation_afe_method.py index 38bec07da..12d04f3d2 100644 --- a/openfe/protocols/openmm_afe/equil_solvation_afe_method.py +++ b/openfe/protocols/openmm_afe/equil_solvation_afe_method.py @@ -51,6 +51,7 @@ from openfe.protocols.openmm_afe.equil_afe_settings import ( AbsoluteSolvationSettings, OpenMMSolvationSettings, AlchemicalSettings, LambdaSettings, + MDSimulationSettings, MDOutputSettings, MultiStateSimulationSettings, OpenMMEngineSettings, IntegratorSettings, OutputSettings, SettingsBaseModel, @@ -419,6 +420,17 @@ def _default_settings(cls): vacuum_engine_settings=OpenMMEngineSettings(), solvent_engine_settings=OpenMMEngineSettings(), integrator_settings=IntegratorSettings(), + solvent_equil_simulation_settings=MDSimulationSettings( + equilibration_length_nvt=0.1 * unit.nanosecond, + equilibration_length=0.2 * unit.nanosecond, + production_length=0.5 * unit.nanosecond, + ), + solvent_equil_output_settings=MDOutputSettings( + equil_NVT_structure='equil_nvt_structure.pdb', + equil_NPT_structure='equil_npt_structure.pdb', + production_trajectory_filename='production_equil.xtc', + log_output='equil_simulation.log', + ), solvent_simulation_settings=MultiStateSimulationSettings( n_replicas=14, equilibration_length=1.0 * unit.nanosecond, @@ -428,6 +440,17 @@ def _default_settings(cls): output_filename='solvent.nc', checkpoint_storage_filename='solvent_checkpoint.nc', ), + vacuum_equil_simulation_settings=MDSimulationSettings( + equilibration_length_nvt=0 * unit.nanosecond, + equilibration_length=0.2 * unit.nanosecond, + production_length=0.5 * unit.nanosecond, + ), + vacuum_equil_output_settings=MDOutputSettings( + equil_NVT_structure='pre_equil_structure.pdb', + equil_NPT_structure='equil_structure.pdb', + production_trajectory_filename='production_equil.xtc', + log_output='equil_simulation.log', + ), vacuum_simulation_settings=MultiStateSimulationSettings( n_replicas=14, equilibration_length=0.5 * unit.nanosecond, @@ -634,6 +657,12 @@ def _create( "passed") raise ValueError(errmsg) + # Check vacuum equilibration MD settings is 0 ns + nvt_time = self.settings.vacuum_equil_simulation_settings.equilibration_length_nvt + if not np.allclose(nvt_time, 0 * unit.nanosecond): + errmsg = "NVT equilibration cannot be run in vacuum simulation" + raise ValueError(errmsg) + # Get the name of the alchemical species alchname = alchem_comps['stateA'][0].name @@ -746,6 +775,8 @@ def _handle_settings(self) -> dict[str, SettingsBaseModel]: * lambda_settings : LambdaSettings * engine_settings : OpenMMEngineSettings * integrator_settings : IntegratorSettings + * equil_simulation_settings : MDSimulationSettings + * equil_output_settings : MDOutputSettings * simulation_settings : SimulationSettings * output_settings: OutputSettings """ @@ -759,6 +790,8 @@ def _handle_settings(self) -> dict[str, SettingsBaseModel]: settings['lambda_settings'] = prot_settings.lambda_settings settings['engine_settings'] = prot_settings.vacuum_engine_settings settings['integrator_settings'] = prot_settings.integrator_settings + settings['equil_simulation_settings'] = prot_settings.vacuum_equil_simulation_settings + settings['equil_output_settings'] = prot_settings.vacuum_equil_output_settings settings['simulation_settings'] = prot_settings.vacuum_simulation_settings settings['output_settings'] = prot_settings.vacuum_output_settings @@ -830,6 +863,8 @@ def _handle_settings(self) -> dict[str, SettingsBaseModel]: * lambda_settings : LambdaSettings * engine_settings : OpenMMEngineSettings * integrator_settings : IntegratorSettings + * equil_simulation_settings : MDSimulationSettings + * equil_output_settings : MDOutputSettings * simulation_settings : MultiStateSimulationSettings * output_settings: OutputSettings """ @@ -843,6 +878,8 @@ def _handle_settings(self) -> dict[str, SettingsBaseModel]: settings['lambda_settings'] = prot_settings.lambda_settings settings['engine_settings'] = prot_settings.solvent_engine_settings settings['integrator_settings'] = prot_settings.integrator_settings + settings['equil_simulation_settings'] = prot_settings.solvent_equil_simulation_settings + settings['equil_output_settings'] = prot_settings.solvent_equil_output_settings settings['simulation_settings'] = prot_settings.solvent_simulation_settings settings['output_settings'] = prot_settings.solvent_output_settings diff --git a/openfe/tests/data/openmm_afe/AHFEProtocol_json_results.gz b/openfe/tests/data/openmm_afe/AHFEProtocol_json_results.gz index f69eb7ebf306863f88e4ffb373b494c71175234a..8ba5caef190656c04376c00fa636109741008eab 100644 GIT binary patch literal 45466 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z?O%WT;om-g@t60%emgJGJNn;0{q>hW{`?o-PyXBA{`P+X009600{}mN2J-i94FGTR B8)5(e From 05281848f13d8cc02640708c6cc4b7df82c269d1 Mon Sep 17 00:00:00 2001 From: richard gowers Date: Mon, 19 Feb 2024 21:44:11 +0000 Subject: [PATCH 101/118] fixup docstring for equil AFE settings in _handle_settings --- openfe/protocols/openmm_afe/base.py | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/openfe/protocols/openmm_afe/base.py b/openfe/protocols/openmm_afe/base.py index 193623c07..4e201d220 100644 --- a/openfe/protocols/openmm_afe/base.py +++ b/openfe/protocols/openmm_afe/base.py @@ -316,9 +316,10 @@ def _handle_settings(self): * lambda_settings : LambdaSettings * engine_settings : OpenMMEngineSettings * integrator_settings : IntegratorSettings + * equil_simulation_settings : MDSimulationSettings + * equil_output_settings : MDOutputSettings * simulation_settings : MultiStateSimulationSettings - * simulation_settings: MDSimulationSettings - * output_settings: MDOutputSettings + * output_settings : MultiStateOutputSettings Settings may change depending on what type of simulation you are running. Cherry pick them and return them to be available later on. From 934f6993201e1238724df0d6f0117f261c598710 Mon Sep 17 00:00:00 2001 From: richard gowers Date: Tue, 20 Feb 2024 13:19:32 +0000 Subject: [PATCH 102/118] remove output_filename and output_structure from OutputSettings these are instead put in MultiStateOutputSettings --- openfe/protocols/openmm_utils/omm_settings.py | 8 -------- 1 file changed, 8 deletions(-) diff --git a/openfe/protocols/openmm_utils/omm_settings.py b/openfe/protocols/openmm_utils/omm_settings.py index 661f13dfe..fb9327a1e 100644 --- a/openfe/protocols/openmm_utils/omm_settings.py +++ b/openfe/protocols/openmm_utils/omm_settings.py @@ -240,14 +240,6 @@ class Config: arbitrary_types_allowed = True # reporter settings - output_filename = 'simulation.nc' - """Path to the trajectory storage file. Default 'simulation.nc'.""" - output_structure = 'hybrid_system.pdb' - """ - Path of the output hybrid topology structure file. This is used - to visualise and further manipulate the system. - Default 'hybrid_system.pdb'. - """ output_indices = 'not water' """ Selection string for which part of the system to write coordinates for. 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zyh*M}fkqd`i%WHVJ0+S#x-cc{O_2uV@1v7cBXrl~_UY@9y>c41>pBKAXHSYu77dlh zKXq-OR-XO?*_?v}=wWiWR@9<^0kXhKysSkJ5d7sI|WPFlWJ7yG{Q{B608O-K^!YgY9{<72UZwpp51u z?R~0usY096)9pjzOSR&IDP@MIYaZVRHOe7qf5_#WBt1W!{nyf#IzR>@jTJq!A1;fP zbl=OGypS#4!pK%yS8-~}c=ATZPTm*2 zcK`|zISYkIXGb<>p%5`iQjPy5agY{~uqGe3u1XOnc_B;?lEOTNh^G+o%n_bK#2bRA z5b+cuoIsT9oxJ#Z!oQm*QQD zrx5WJBDJvKmFOu%=0+hBq){3LNtC8RB4nxp5h)?!BuHba!#EkAj8wWY6NSh=+uRsF zg-F-S!sSqiBvM3Dr-=-rDBU|&E}cRoR!O3wB$X-(Q=KfMR~-x@K@v)t$XJVH^6qi{ zK53n7mx#KzRM;TL8=3yO$C4wJ$eer2l^DW!e^v80Hwl_ zeM29|;+s$-9=)Kupjmu18W1`JKF-8Ab7SuD5`@U$U) zVGG25e6yRU1kMlSc7?BnWBP_%Fqk{lQtSIAE97A0UF_|Fg+R^t^55hiJ*LmJ`IBkL zjhPPYw!7+S6%@y$7e^s6)M4O^`4E^B4e~?))vC9q85NWFf-oEg)7FMfGsTd6K zD;kg@XaG*1$!JT#G5HOt{{&)Mx%`kQ2fR2VK4 zP$JcpTMrj~E;tP`{%4v|9=#*of=#SHYESIj`q zdBqI$T(@HSEim+(hBi#Dh9r=MoZDxj;*~Q{QxnBs0LR5k zxuS0cQorGK>EJn?Q$5bnsgho20tz=s(6uS8!smpHi}#ln%ja;d6<6@w3UhhWh?mXj z=skK-p(=XMV8D*Dzmw4!(kdCI1x&K|1Gbut=%!%!uqC~928MFUZ^--9m>f!RvlGtF zs{m2kc2_vzYT#wND%?oH%DXNz3>d;-w;ZqOisThlFrIGVpaw`e6kdlx>Ui133?5Uq zfqB*{zvCB21Ss6)0=;6Gd|VW9JPJodmO9pw=31p_3=C)&CY)S@`eay!9}PDf#W4 zA4R^8<{J7m>yFAfHFMD0<}1DJf@IlO@hcMET&#Mw!^3{k!>RU_XkfuUZbe?`Nczy_ z1h+*CV`$}UQtcGq%H=x" @pytest.fixture() @@ -85,7 +85,7 @@ def test_key_stable(self): class TestAbsoluteSolvationProtocolResult(GufeTokenizableTestsMixin): cls = openmm_afe.AbsoluteSolvationProtocolResult - key = "AbsoluteSolvationProtocolResult-55ac1971317176d6e84549601d1eed5e" + key = "AbsoluteSolvationProtocolResult-c1e7524ca8cda3921c2cbd5b512d1cf0" repr = f"<{key}>" @pytest.fixture() From 638420db4e1dc417473fa976937eafdedc520c83 Mon Sep 17 00:00:00 2001 From: IAlibay Date: Sun, 11 Feb 2024 12:55:24 +0000 Subject: [PATCH 057/118] fix md run parameters --- openfe/protocols/openmm_afe/base.py | 1 + 1 file changed, 1 insertion(+) diff --git a/openfe/protocols/openmm_afe/base.py b/openfe/protocols/openmm_afe/base.py index 0048e0c50..7fa913c47 100644 --- a/openfe/protocols/openmm_afe/base.py +++ b/openfe/protocols/openmm_afe/base.py @@ -236,6 +236,7 @@ def _pre_equilibrate( output_settings=settings['equil_output_settings'], temperature=settings['thermo_settings'].temperature, barostat_frequency=settings['integrator_settings'].barostat_frequency, + timestep=settings['integrator_settings'].timestep, equil_steps_nvt=equil_steps_nvt, equil_steps_npt=equil_steps_npt, prod_steps=prod_steps_npt, From 0994ab6831b89b013486120c3003a8453335f73b Mon Sep 17 00:00:00 2001 From: IAlibay Date: Sun, 11 Feb 2024 13:04:31 +0000 Subject: [PATCH 058/118] fix return --- openfe/protocols/openmm_afe/base.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/openfe/protocols/openmm_afe/base.py b/openfe/protocols/openmm_afe/base.py index 7fa913c47..e9f0d89da 100644 --- a/openfe/protocols/openmm_afe/base.py +++ b/openfe/protocols/openmm_afe/base.py @@ -155,7 +155,7 @@ def _pre_equilibrate( positions: omm_unit.Quantity, settings: dict[str, SettingsBaseModel], dry: bool - ) -> None: + ) -> omm_unit.Quantity: """ Run a non-alchemical equilibration to get a stable system. From 8271ddfe018574f296302467028ddc2d7cdcc097 Mon Sep 17 00:00:00 2001 From: Mike Henry <11765982+mikemhenry@users.noreply.github.com> Date: Mon, 12 Feb 2024 16:04:38 -0700 Subject: [PATCH 059/118] add warning about using espaloma charge --- openfe/protocols/openmm_utils/charge_generation.py | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/openfe/protocols/openmm_utils/charge_generation.py b/openfe/protocols/openmm_utils/charge_generation.py index b9d7512a6..edcdc6675 100644 --- a/openfe/protocols/openmm_utils/charge_generation.py +++ b/openfe/protocols/openmm_utils/charge_generation.py @@ -6,6 +6,7 @@ import copy from typing import Union, Optional, Literal, Callable import sys +import warnings import numpy as np from openff.units import unit from openff.toolkit import Molecule as OFFMol @@ -87,6 +88,9 @@ def assign_offmol_espaloma_charges( "please install espaloma_charge") raise ImportError(errmsg) + warnings.warn("Using espaloma to assign charges is not well tested", + category=RuntimeWarning) + # make a copy to remove conformers as espaloma enforces # a 0 conformer check offmol_copy = copy.deepcopy(offmol) From 1cf3bd9abe97c41aa7f87d3c4c4a4072e9f9ca6a Mon Sep 17 00:00:00 2001 From: Hannah Baumann <43765638+hannahbaumann@users.noreply.github.com> Date: Tue, 13 Feb 2024 10:03:28 +0100 Subject: [PATCH 060/118] Typo fix 1 --- openfe/protocols/openmm_afe/base.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/openfe/protocols/openmm_afe/base.py b/openfe/protocols/openmm_afe/base.py index e9f0d89da..fb84efeba 100644 --- a/openfe/protocols/openmm_afe/base.py +++ b/openfe/protocols/openmm_afe/base.py @@ -163,7 +163,7 @@ def _pre_equilibrate( ---------- system : openmm.System An OpenMM System to equilibrate. - topologY : openmm.app.Topology + topology : openmm.app.Topology OpenMM Topology of the System. positions : openmm.unit.Quantity Initial positions for the system. From 5ff06534894675aae2bc83c953357576fece4690 Mon Sep 17 00:00:00 2001 From: Hannah Baumann <43765638+hannahbaumann@users.noreply.github.com> Date: Tue, 13 Feb 2024 10:03:46 +0100 Subject: [PATCH 061/118] Typo fix 2 --- openfe/protocols/openmm_utils/settings_validation.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/openfe/protocols/openmm_utils/settings_validation.py b/openfe/protocols/openmm_utils/settings_validation.py index 9a3fdc415..443a76742 100644 --- a/openfe/protocols/openmm_utils/settings_validation.py +++ b/openfe/protocols/openmm_utils/settings_validation.py @@ -130,7 +130,7 @@ def convert_checkpoint_interval_to_iterations( if rem: errmsg = (f"The amount of time per checkpoint {checkpoint_interval} " "does not evenly divide by the amount of time per " - f"state MCM move attempt {time_per_iteration}") + f"state MCMC move attempt {time_per_iteration}") raise ValueError(errmsg) return iterations From d5b8bca3a27e3c2bd2d6b248692229c57d60a7b6 Mon Sep 17 00:00:00 2001 From: Hannah Baumann <43765638+hannahbaumann@users.noreply.github.com> Date: Tue, 13 Feb 2024 10:04:02 +0100 Subject: [PATCH 062/118] Typo fix 3 --- openfe/protocols/openmm_afe/base.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/openfe/protocols/openmm_afe/base.py b/openfe/protocols/openmm_afe/base.py index fb84efeba..3dcf5f7e9 100644 --- a/openfe/protocols/openmm_afe/base.py +++ b/openfe/protocols/openmm_afe/base.py @@ -309,7 +309,7 @@ def _handle_settings(self): * integrator_settings : IntegratorSettings * simulation_settings : MultiStateSimulationSettings * output_settings: OutputSettings - * equil_simulation_settings: MDSimulaltionSettings + * equil_simulation_settings: MDSimulationSettings * equil_output_settings: MDOutputSettings Settings may change depending on what type of simulation you are From 9fbbd387db498ab3d8f8c6462ebff785be066134 Mon Sep 17 00:00:00 2001 From: Hannah Baumann <43765638+hannahbaumann@users.noreply.github.com> Date: Tue, 13 Feb 2024 10:04:17 +0100 Subject: [PATCH 063/118] Typo fix 4 --- openfe/protocols/openmm_afe/base.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/openfe/protocols/openmm_afe/base.py b/openfe/protocols/openmm_afe/base.py index 3dcf5f7e9..8b2da433a 100644 --- a/openfe/protocols/openmm_afe/base.py +++ b/openfe/protocols/openmm_afe/base.py @@ -956,7 +956,7 @@ def run(self, dry=False, verbose=True, system_modeller, system_generator, list(smc_comps.values()) ) - # 6. Pre-minimize System (Test + Avoid NaNs) + # 6. Pre-equilbrate System (Test + Avoid NaNs + get stable system) positions = self._pre_equilibrate( omm_system, omm_topology, positions, settings, dry ) From 3299f9c7450ef3d215afdb20a9ff78f26ebe7d0f Mon Sep 17 00:00:00 2001 From: hannahbaumann Date: Tue, 13 Feb 2024 12:57:04 +0100 Subject: [PATCH 064/118] Add try/except for forward_backward analysis --- .../openmm_utils/multistate_analysis.py | 125 +++++++++--------- 1 file changed, 65 insertions(+), 60 deletions(-) diff --git a/openfe/protocols/openmm_utils/multistate_analysis.py b/openfe/protocols/openmm_utils/multistate_analysis.py index 6b14efc3e..b230d45dc 100644 --- a/openfe/protocols/openmm_utils/multistate_analysis.py +++ b/openfe/protocols/openmm_utils/multistate_analysis.py @@ -11,7 +11,7 @@ import numpy.typing as npt from openmmtools import multistate from openff.units import unit, ensure_quantity - +from pymbar.utils import ParameterError from openfe.analysis import plotting @@ -80,14 +80,15 @@ def plot(self, filepath: Path, filename_prefix: str): plt.close(ax.figure) # type: ignore # Reverse and forward analysis - ax = plotting.plot_convergence( - self.forward_and_reverse_free_energies, self.units - ) - ax.set_title('Forward and Reverse free energy convergence') - ax.figure.savefig( # type: ignore - filepath / (filename_prefix + 'forward_reverse_convergence.png') - ) - plt.close(ax.figure) # type: ignore + if self.forward_and_reverse_free_energies is not None: + ax = plotting.plot_convergence( + self.forward_and_reverse_free_energies, self.units + ) + ax.set_title('Forward and Reverse free energy convergence') + ax.figure.savefig( # type: ignore + filepath / (filename_prefix + 'forward_reverse_convergence.png') + ) + plt.close(ax.figure) # type: ignore # Replica state timeseries plot ax = plotting.plot_replica_timeseries( @@ -248,58 +249,62 @@ def get_forward_and_reverse_analysis( * ``reverse_DGs`` and `reverse_dDGs`: the free energy estimates and errors along each sample fraction in the reverse direction """ - u_ln = self.analyzer._unbiased_decorrelated_u_ln - N_l = self.analyzer._unbiased_decorrelated_N_l - n_states = len(N_l) - - # Check that the N_l is the same across all states - if not np.all(N_l == N_l[0]): - errmsg = ("The number of samples is not equivalent across all " - f"states {N_l}") - raise ValueError(errmsg) - - # Get the chunks of N_l going from 10% to ~ 100% - # Note: you always lose out a few data points but it's fine - chunks = [max(int(N_l[0] / num_samples * i), 1) - for i in range(1, num_samples + 1)] - - forward_DGs = [] - forward_dDGs = [] - reverse_DGs = [] - reverse_dDGs = [] - fractions = [] - - for chunk in chunks: - new_N_l = np.array([chunk for _ in range(n_states)]) - samples = chunk * n_states - - # Forward - DG, dDG = self._get_free_energy( - self.analyzer, - u_ln[:, :samples], new_N_l, - self.units, - ) - forward_DGs.append(DG) - forward_dDGs.append(dDG) - - # Reverse - DG, dDG = self._get_free_energy( - self.analyzer, - u_ln[:, -samples:], new_N_l, - self.units, - ) - reverse_DGs.append(DG) - reverse_dDGs.append(dDG) - - fractions.append(chunk / N_l[0]) + try: + u_ln = self.analyzer._unbiased_decorrelated_u_ln + N_l = self.analyzer._unbiased_decorrelated_N_l + n_states = len(N_l) + + # Check that the N_l is the same across all states + if not np.all(N_l == N_l[0]): + errmsg = ("The number of samples is not equivalent across all " + f"states {N_l}") + raise ValueError(errmsg) + + # Get the chunks of N_l going from 10% to ~ 100% + # Note: you always lose out a few data points but it's fine + chunks = [max(int(N_l[0] / num_samples * i), 1) + for i in range(1, num_samples + 1)] + + forward_DGs = [] + forward_dDGs = [] + reverse_DGs = [] + reverse_dDGs = [] + fractions = [] + + for chunk in chunks: + new_N_l = np.array([chunk for _ in range(n_states)]) + samples = chunk * n_states + + # Forward + DG, dDG = self._get_free_energy( + self.analyzer, + u_ln[:, :samples], new_N_l, + self.units, + ) + forward_DGs.append(DG) + forward_dDGs.append(dDG) + + # Reverse + DG, dDG = self._get_free_energy( + self.analyzer, + u_ln[:, -samples:], new_N_l, + self.units, + ) + reverse_DGs.append(DG) + reverse_dDGs.append(dDG) + + fractions.append(chunk / N_l[0]) + + forward_reverse = { + 'fractions': np.array(fractions), + 'forward_DGs': unit.Quantity.from_list(forward_DGs), + 'forward_dDGs': unit.Quantity.from_list(forward_dDGs), + 'reverse_DGs': unit.Quantity.from_list(reverse_DGs), + 'reverse_dDGs': unit.Quantity.from_list(reverse_dDGs) + } + except ParameterError: + forward_reverse = None - forward_reverse = { - 'fractions': np.array(fractions), - 'forward_DGs': unit.Quantity.from_list(forward_DGs), - 'forward_dDGs': unit.Quantity.from_list(forward_dDGs), - 'reverse_DGs': unit.Quantity.from_list(reverse_DGs), - 'reverse_dDGs': unit.Quantity.from_list(reverse_dDGs) - } return forward_reverse def get_overlap_matrix(self) -> dict[str, npt.NDArray]: From 2c8f776469c070193df4672ed3090dbbb3fa07ff Mon Sep 17 00:00:00 2001 From: hannahbaumann Date: Wed, 14 Feb 2024 11:31:29 +0100 Subject: [PATCH 065/118] update key afe --- openfe/tests/protocols/test_solvation_afe_tokenization.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/openfe/tests/protocols/test_solvation_afe_tokenization.py b/openfe/tests/protocols/test_solvation_afe_tokenization.py index e6de9f69a..df692bf4d 100644 --- a/openfe/tests/protocols/test_solvation_afe_tokenization.py +++ b/openfe/tests/protocols/test_solvation_afe_tokenization.py @@ -49,7 +49,7 @@ def protocol_result(afe_solv_transformation_json): class TestAbsoluteSolvationProtocol(GufeTokenizableTestsMixin): cls = openmm_afe.AbsoluteSolvationProtocol - key = "AbsoluteSolvationProtocol-e8f575fbe609d60f7e2cb92391c4b83f" + key = "AbsoluteSolvationProtocol-38eae61f1138e3b44d15be9d03e0d57e" repr = f"<{key}>" @pytest.fixture() From f6dff9985a44071b214351888ba5c7201c3584ba Mon Sep 17 00:00:00 2001 From: hannahbaumann Date: Wed, 14 Feb 2024 11:36:56 +0100 Subject: [PATCH 066/118] remove double partial charge settings --- openfe/protocols/openmm_rfe/equil_rfe_methods.py | 2 -- 1 file changed, 2 deletions(-) diff --git a/openfe/protocols/openmm_rfe/equil_rfe_methods.py b/openfe/protocols/openmm_rfe/equil_rfe_methods.py index 89bc85dfc..649da9ffe 100644 --- a/openfe/protocols/openmm_rfe/equil_rfe_methods.py +++ b/openfe/protocols/openmm_rfe/equil_rfe_methods.py @@ -467,7 +467,6 @@ def _default_settings(cls): equilibration_length=1.0 * unit.nanosecond, production_length=5.0 * unit.nanosecond, ), - partial_charge_settings=OpenFFPartialChargeSettings(), engine_settings=OpenMMEngineSettings(), integrator_settings=IntegratorSettings(), output_settings=OutputSettings(), @@ -665,7 +664,6 @@ def run(self, *, dry=False, verbose=True, lambda_settings: LambdaSettings = protocol_settings.lambda_settings charge_settings: BasePartialChargeSettings = protocol_settings.partial_charge_settings solvation_settings: OpenMMSolvationSettings = protocol_settings.solvation_settings - charge_settings: BasePartialChargeSettings = protocol_settings.partial_charge_settings sampler_settings: MultiStateSimulationSettings = protocol_settings.simulation_settings output_settings: OutputSettings = protocol_settings.output_settings integrator_settings: IntegratorSettings = protocol_settings.integrator_settings From 444ee564dd03f2cc1305ff33db6d8def96005d2f Mon Sep 17 00:00:00 2001 From: hannahbaumann Date: Wed, 14 Feb 2024 11:40:29 +0100 Subject: [PATCH 067/118] Remove duplicate partial charge settings --- openfe/protocols/openmm_md/plain_md_settings.py | 1 - openfe/protocols/openmm_rfe/equil_rfe_settings.py | 3 --- 2 files changed, 4 deletions(-) diff --git a/openfe/protocols/openmm_md/plain_md_settings.py b/openfe/protocols/openmm_md/plain_md_settings.py index c393137ef..594a49d36 100644 --- a/openfe/protocols/openmm_md/plain_md_settings.py +++ b/openfe/protocols/openmm_md/plain_md_settings.py @@ -41,7 +41,6 @@ def must_be_positive(cls, v): # Things for creating the systems partial_charge_settings: OpenFFPartialChargeSettings solvation_settings: OpenMMSolvationSettings - partial_charge_settings: OpenFFPartialChargeSettings # MD Engine things engine_settings: OpenMMEngineSettings diff --git a/openfe/protocols/openmm_rfe/equil_rfe_settings.py b/openfe/protocols/openmm_rfe/equil_rfe_settings.py index a3cfc194a..4d3de222f 100644 --- a/openfe/protocols/openmm_rfe/equil_rfe_settings.py +++ b/openfe/protocols/openmm_rfe/equil_rfe_settings.py @@ -136,9 +136,6 @@ def must_be_positive(cls, v): partial_charge_settings: OpenFFPartialChargeSettings """Settings for assigning partial charges to small molecules.""" - partial_charge_settings: OpenFFPartialChargeSettings - """Settings for assigning partial charges to small molecules.""" - # Alchemical settings lambda_settings: LambdaSettings """ From aac14b45a838c947d9734f180d27f2f97e692b9f Mon Sep 17 00:00:00 2001 From: hannahbaumann Date: Wed, 14 Feb 2024 12:46:32 +0100 Subject: [PATCH 068/118] fix keys afe, rfe --- openfe/tests/protocols/test_rfe_tokenization.py | 2 +- openfe/tests/protocols/test_solvation_afe_tokenization.py | 4 ++-- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/openfe/tests/protocols/test_rfe_tokenization.py b/openfe/tests/protocols/test_rfe_tokenization.py index 7b04341cb..92081e18b 100644 --- a/openfe/tests/protocols/test_rfe_tokenization.py +++ b/openfe/tests/protocols/test_rfe_tokenization.py @@ -39,7 +39,7 @@ def instance(self): class TestRelativeHybridTopologyProtocol(GufeTokenizableTestsMixin): cls = openmm_rfe.RelativeHybridTopologyProtocol - key = "RelativeHybridTopologyProtocol-d4a4ff534eee7c88d43334c18b428927" + key = "RelativeHybridTopologyProtocol-8c2f6682dc7065caca485935b9da5d7b" repr = f"<{key}>" @pytest.fixture() diff --git a/openfe/tests/protocols/test_solvation_afe_tokenization.py b/openfe/tests/protocols/test_solvation_afe_tokenization.py index e6de9f69a..436930e10 100644 --- a/openfe/tests/protocols/test_solvation_afe_tokenization.py +++ b/openfe/tests/protocols/test_solvation_afe_tokenization.py @@ -49,7 +49,7 @@ def protocol_result(afe_solv_transformation_json): class TestAbsoluteSolvationProtocol(GufeTokenizableTestsMixin): cls = openmm_afe.AbsoluteSolvationProtocol - key = "AbsoluteSolvationProtocol-e8f575fbe609d60f7e2cb92391c4b83f" + key = "AbsoluteSolvationProtocol-04f686419a0bf9568c0475b6317278cd" repr = f"<{key}>" @pytest.fixture() @@ -85,7 +85,7 @@ def test_key_stable(self): class TestAbsoluteSolvationProtocolResult(GufeTokenizableTestsMixin): cls = openmm_afe.AbsoluteSolvationProtocolResult - key = "AbsoluteSolvationProtocolResult-9b699ca4772043b564468b815ea0851c" + key = "AbsoluteSolvationProtocolResult-bbe3dc13a461cf4ec1594bef23c8ba4e" repr = f"<{key}>" @pytest.fixture() From 77e5aef89a61df5182352fbed96f56d3248e9bbc Mon Sep 17 00:00:00 2001 From: richard gowers Date: Wed, 14 Feb 2024 12:25:14 +0000 Subject: [PATCH 069/118] update signature of get_forward_and_reverse_analysis is now Optional[] will return None on failures reduce scope of try/except block to only cover potential failure area --- .../openmm_utils/multistate_analysis.py | 111 +++++++++--------- 1 file changed, 56 insertions(+), 55 deletions(-) diff --git a/openfe/protocols/openmm_utils/multistate_analysis.py b/openfe/protocols/openmm_utils/multistate_analysis.py index b230d45dc..205513979 100644 --- a/openfe/protocols/openmm_utils/multistate_analysis.py +++ b/openfe/protocols/openmm_utils/multistate_analysis.py @@ -4,7 +4,6 @@ Reusable utility methods to analyze results from multistate calculations. """ from pathlib import Path -from typing import Union import warnings import matplotlib.pyplot as plt import numpy as np @@ -13,6 +12,7 @@ from openff.units import unit, ensure_quantity from pymbar.utils import ParameterError from openfe.analysis import plotting +from typing import Optional, Union class MultistateEquilFEAnalysis: @@ -228,7 +228,7 @@ def get_equil_free_energy(self) -> tuple[unit.Quantity, unit.Quantity]: def get_forward_and_reverse_analysis( self, num_samples: int = 10 - ) -> dict[str, Union[npt.NDArray, unit.Quantity]]: + ) -> Optional[dict[str, Union[npt.NDArray, unit.Quantity]]]: """ Calculate free energies with a progressively larger fraction of the decorrelated timeseries data in both @@ -241,8 +241,9 @@ def get_forward_and_reverse_analysis( Returns ------- - forward_reverse : dict[str, Union[npt.NDArray, unit.Quantity]] - A dictionary containing; + forward_reverse : Optional[dict[str, Union[npt.NDArray, unit.Quantity]]] + If this analysis fails, returns None; otherwise returns a dictionary + containing; * ``fractions``: fractions of sample used to calculate free energies * ``forward_DGs`` and `forward_dDGs`: the free energy estimates and errors along each sample fraction in the forward direction @@ -252,59 +253,59 @@ def get_forward_and_reverse_analysis( try: u_ln = self.analyzer._unbiased_decorrelated_u_ln N_l = self.analyzer._unbiased_decorrelated_N_l - n_states = len(N_l) - - # Check that the N_l is the same across all states - if not np.all(N_l == N_l[0]): - errmsg = ("The number of samples is not equivalent across all " - f"states {N_l}") - raise ValueError(errmsg) - - # Get the chunks of N_l going from 10% to ~ 100% - # Note: you always lose out a few data points but it's fine - chunks = [max(int(N_l[0] / num_samples * i), 1) - for i in range(1, num_samples + 1)] - - forward_DGs = [] - forward_dDGs = [] - reverse_DGs = [] - reverse_dDGs = [] - fractions = [] - - for chunk in chunks: - new_N_l = np.array([chunk for _ in range(n_states)]) - samples = chunk * n_states - - # Forward - DG, dDG = self._get_free_energy( - self.analyzer, - u_ln[:, :samples], new_N_l, - self.units, - ) - forward_DGs.append(DG) - forward_dDGs.append(dDG) - - # Reverse - DG, dDG = self._get_free_energy( - self.analyzer, - u_ln[:, -samples:], new_N_l, - self.units, - ) - reverse_DGs.append(DG) - reverse_dDGs.append(dDG) - - fractions.append(chunk / N_l[0]) - - forward_reverse = { - 'fractions': np.array(fractions), - 'forward_DGs': unit.Quantity.from_list(forward_DGs), - 'forward_dDGs': unit.Quantity.from_list(forward_dDGs), - 'reverse_DGs': unit.Quantity.from_list(reverse_DGs), - 'reverse_dDGs': unit.Quantity.from_list(reverse_dDGs) - } except ParameterError: - forward_reverse = None + return None + n_states = len(N_l) + + # Check that the N_l is the same across all states + if not np.all(N_l == N_l[0]): + errmsg = ("The number of samples is not equivalent across all " + f"states {N_l}") + raise ValueError(errmsg) + + # Get the chunks of N_l going from 10% to ~ 100% + # Note: you always lose out a few data points but it's fine + chunks = [max(int(N_l[0] / num_samples * i), 1) + for i in range(1, num_samples + 1)] + + forward_DGs = [] + forward_dDGs = [] + reverse_DGs = [] + reverse_dDGs = [] + fractions = [] + + for chunk in chunks: + new_N_l = np.array([chunk for _ in range(n_states)]) + samples = chunk * n_states + + # Forward + DG, dDG = self._get_free_energy( + self.analyzer, + u_ln[:, :samples], new_N_l, + self.units, + ) + forward_DGs.append(DG) + forward_dDGs.append(dDG) + + # Reverse + DG, dDG = self._get_free_energy( + self.analyzer, + u_ln[:, -samples:], new_N_l, + self.units, + ) + reverse_DGs.append(DG) + reverse_dDGs.append(dDG) + + fractions.append(chunk / N_l[0]) + + forward_reverse = { + 'fractions': np.array(fractions), + 'forward_DGs': unit.Quantity.from_list(forward_DGs), + 'forward_dDGs': unit.Quantity.from_list(forward_dDGs), + 'reverse_DGs': unit.Quantity.from_list(reverse_DGs), + 'reverse_dDGs': unit.Quantity.from_list(reverse_dDGs) + } return forward_reverse def get_overlap_matrix(self) -> dict[str, npt.NDArray]: From fc0f70c649916337ac7649e68cbbcdbcb3d00edc Mon Sep 17 00:00:00 2001 From: hannahbaumann Date: Wed, 14 Feb 2024 14:58:25 +0100 Subject: [PATCH 070/118] change units trajectory_write_interval --- .../data/openmm_md/MDProtocol_json_results.gz | Bin 2593 -> 2574 bytes 1 file changed, 0 insertions(+), 0 deletions(-) diff --git a/openfe/tests/data/openmm_md/MDProtocol_json_results.gz b/openfe/tests/data/openmm_md/MDProtocol_json_results.gz index 7fb22ac3643f7a0a7f4d014116a26d3dded43f2a..597cbc23ba71e460d3adc10136fd560beee99c71 100644 GIT binary patch delta 2552 zcmVsABzYGO2*7(0s~lnJwR+ZaWw$#8f$Oc$nkrBh06Bewy+hxA8r8U z;rQ;_Ix+INAdLfJxm-$&`7*h5>)$9~Etu?T)mz;G&i+E#zentm;yhyv)K{G;Jnf;G-6QGs*D5aNWT0J=+K@-PirV zaZJy2J;(Q5Kky9ObbQxvEWmyHQ7c%km}$Q--nRMZ=wS3BXIXYsW`ehwcwFXHS%^aJ zXX%s`@xxIqD#7GPA5BFeY9`aN80i|w6rKttp?2KK_Nqwba};kcGNOpF#EMKSu(|65 z%#T4H*XMqJAh_kI=}p-IZ<;3Vy!^zWeB`FD-d@D;w?kq z)kk(iNU)5fUiDRwu?o5_wtBbL!0a`!q43H=yeyKk&PA=Pq@A?79#~Ib9UZ?>kGg?Z z{hV%pA9rHW@Oo!|v~xf4cXmfRFjdy92+KMa3VulIv(wC2CE)!p2AIbB>+a}kbkomC z@mO&efx5;HUL$pl^d6FU2uYr+o5B8}ZoY93Z-^Y5lb_X{CwnIvX@j~ZIGaz#>dy3w z0|e_ThN3biAjM)>8kW~P7ZR8j~#eD+%~d zBt#;RH4=j)VTVYE*rQlJ88PZ*kCGoy(%|?cAu$mT#g7?b;B!*mzyA<1Q1jTJF&h_u zo5y%1e1tIKk@OTeYGvTF!HFhG`_oXI=cH9bi}JWY#9%=!S8riFBRUn5Z&3Gcljn-W2CZFho7#@17Wk{Rq* zPr%37%V)ATv zLLo1ZL}ar!uX~5>csRXb0-a)&+NMf7vl2S>)+4<@q$Q{D2gfdkt*bW9*Nm=q{X6O71kpfI3q(&v~CB~@-l;?PSq@G^>M7; 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z!|TP>?PA!T*FB8mE#FcOZGivl1<#U@rRoxQjPDYuzC-Gr_|<)spU9*Aj`#X7Ykf5@ zj|J=Qo(kE=p!s6erGN2dx1@imUew9eDHDsn<|RPWBpB}=F>K0e`ywml|4&sCf0|eM zK2*~ckNnU1Wx%Rc@00yjZ|SzvTzX=9blYDTju*mLO{^!TO1DFYs+3P#mD83g;geb& z-8QkhrmKa&ZaF_CZSFP7Z=t8-AhMbnY}slsNqs`aHH)1T5DvpS~sm%-|#}9w`qOYp))?l=%M}b z<)wopuC}_*`7N59_Xqh^+=2A$6o?-TP@l$}S_FtVb{Oh*L@WjZLNVshK-L6QyLTng zrPi&0rjcy|l{nZ1Q005`Ugc<+< From 2769ff2a0685c185ce5b1f00c817024a8f0c0665 Mon Sep 17 00:00:00 2001 From: richard gowers Date: Wed, 14 Feb 2024 14:06:10 +0000 Subject: [PATCH 072/118] fixup scope of try/except around forward/backwards analysis --- .../openmm_utils/multistate_analysis.py | 85 +++++++++---------- 1 file changed, 42 insertions(+), 43 deletions(-) diff --git a/openfe/protocols/openmm_utils/multistate_analysis.py b/openfe/protocols/openmm_utils/multistate_analysis.py index 205513979..e5d7d8be7 100644 --- a/openfe/protocols/openmm_utils/multistate_analysis.py +++ b/openfe/protocols/openmm_utils/multistate_analysis.py @@ -253,52 +253,51 @@ def get_forward_and_reverse_analysis( try: u_ln = self.analyzer._unbiased_decorrelated_u_ln N_l = self.analyzer._unbiased_decorrelated_N_l + n_states = len(N_l) + + # Check that the N_l is the same across all states + if not np.all(N_l == N_l[0]): + errmsg = ("The number of samples is not equivalent across all " + f"states {N_l}") + raise ValueError(errmsg) + + # Get the chunks of N_l going from 10% to ~ 100% + # Note: you always lose out a few data points but it's fine + chunks = [max(int(N_l[0] / num_samples * i), 1) + for i in range(1, num_samples + 1)] + + forward_DGs = [] + forward_dDGs = [] + reverse_DGs = [] + reverse_dDGs = [] + fractions = [] + + for chunk in chunks: + new_N_l = np.array([chunk for _ in range(n_states)]) + samples = chunk * n_states + + # Forward + DG, dDG = self._get_free_energy( + self.analyzer, + u_ln[:, :samples], new_N_l, + self.units, + ) + forward_DGs.append(DG) + forward_dDGs.append(dDG) + + # Reverse + DG, dDG = self._get_free_energy( + self.analyzer, + u_ln[:, -samples:], new_N_l, + self.units, + ) + reverse_DGs.append(DG) + reverse_dDGs.append(dDG) + + fractions.append(chunk / N_l[0]) except ParameterError: return None - n_states = len(N_l) - - # Check that the N_l is the same across all states - if not np.all(N_l == N_l[0]): - errmsg = ("The number of samples is not equivalent across all " - f"states {N_l}") - raise ValueError(errmsg) - - # Get the chunks of N_l going from 10% to ~ 100% - # Note: you always lose out a few data points but it's fine - chunks = [max(int(N_l[0] / num_samples * i), 1) - for i in range(1, num_samples + 1)] - - forward_DGs = [] - forward_dDGs = [] - reverse_DGs = [] - reverse_dDGs = [] - fractions = [] - - for chunk in chunks: - new_N_l = np.array([chunk for _ in range(n_states)]) - samples = chunk * n_states - - # Forward - DG, dDG = self._get_free_energy( - self.analyzer, - u_ln[:, :samples], new_N_l, - self.units, - ) - forward_DGs.append(DG) - forward_dDGs.append(dDG) - - # Reverse - DG, dDG = self._get_free_energy( - self.analyzer, - u_ln[:, -samples:], new_N_l, - self.units, - ) - reverse_DGs.append(DG) - reverse_dDGs.append(dDG) - - fractions.append(chunk / N_l[0]) - forward_reverse = { 'fractions': np.array(fractions), 'forward_DGs': unit.Quantity.from_list(forward_DGs), From ea0b5be761f3e2de5164c43dd7c62bf57b4b0be3 Mon Sep 17 00:00:00 2001 From: hannahbaumann Date: Wed, 14 Feb 2024 15:20:12 +0100 Subject: [PATCH 073/118] change unit trajectory_write_interval json --- .../openmm_afe/AHFEProtocol_json_results.gz | Bin 45466 -> 45467 bytes 1 file changed, 0 insertions(+), 0 deletions(-) diff --git a/openfe/tests/data/openmm_afe/AHFEProtocol_json_results.gz b/openfe/tests/data/openmm_afe/AHFEProtocol_json_results.gz index 8ba5caef190656c04376c00fa636109741008eab..965bae09fb6bf5b51ed6d19cd1d624cb2e89f73d 100644 GIT binary patch delta 35145 zcmZ^~V{m7|!(bgwY)vw;tw|=HXkwecU}DU~#*J;;wr$(CZ96;vXW!j@YU|za{h_Pt zc2}QsPp9lcr0zn%6NSRULX3?WK|of+6MvD0PTR7F^<*pXk(jae+&c)QFPu7a)I{!k 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xA^a)C5Km9r;Z(`#DzN?pVh912SSob>8^n;GKmP{+0RR630PZ=YPOCct1pvi3<6r;) From 0060f76a757409cac6f301ecbd5239417fb4c80a Mon Sep 17 00:00:00 2001 From: richard gowers Date: Wed, 14 Feb 2024 14:33:45 +0000 Subject: [PATCH 074/118] add test for issue #710 --- openfe/tests/protocols/conftest.py | 19 +++++++++++++++++++ openfe/tests/protocols/test_openmmutils.py | 22 ++++++++++++++++++++++ 2 files changed, 41 insertions(+) diff --git a/openfe/tests/protocols/conftest.py b/openfe/tests/protocols/conftest.py index 67cc21d1c..743352215 100644 --- a/openfe/tests/protocols/conftest.py +++ b/openfe/tests/protocols/conftest.py @@ -7,6 +7,7 @@ from rdkit.Geometry import Point3D import openfe from openff.units import unit +import pooch @pytest.fixture @@ -231,3 +232,21 @@ def md_json() -> str: with gzip.open((d / fname).as_posix(), 'r') as f: # type: ignore return f.read().decode() # type: ignore + + +RFE_OUTPUT = pooch.create( + path=pooch.os_cache("openfe_analysis"), + base_url="doi:10.6084/m9.figshare.24101655", + registry={ + "checkpoint.nc": "5af398cb14340fddf7492114998b244424b6c3f4514b2e07e4bd411484c08464", + "db.json": "b671f9eb4daf9853f3e1645f9fd7c18150fd2a9bf17c18f23c5cf0c9fd5ca5b3", + "hybrid_system.pdb": "07203679cb14b840b36e4320484df2360f45e323faadb02d6eacac244fddd517", + "simulation.nc": "92361a0864d4359a75399470135f56642b72c605069a4c33dbc4be6f91f28b31", + "simulation_real_time_analysis.yaml": "65706002f371fafba96037f29b054fd7e050e442915205df88567f48f5e5e1cf", + } +) + + +@pytest.fixture +def simulation_nc(): + return RFE_OUTPUT.fetch("simulation.nc") diff --git a/openfe/tests/protocols/test_openmmutils.py b/openfe/tests/protocols/test_openmmutils.py index f41cc5bd8..eb91cb93f 100644 --- a/openfe/tests/protocols/test_openmmutils.py +++ b/openfe/tests/protocols/test_openmmutils.py @@ -3,6 +3,7 @@ from importlib import resources from pathlib import Path import pytest +from pymbar.utils import ParameterError import numpy as np from numpy.testing import assert_equal, assert_allclose from openmm import app, MonteCarloBarostat, NonbondedForce @@ -21,6 +22,7 @@ IntegratorSettings, OpenMMSolvationSettings, ) +from unittest import mock def test_validate_timestep(): @@ -490,3 +492,23 @@ def test_convert_target_error_from_kcal_per_mole_to_kT_zero(): ) assert kT == 0.0 + + +@pytest.mark.slow +@pytest.mark.download +def test_forward_backwards_failure(simulation_nc): + rep = multistate.multistatereporter.MultiStateReporter( + simulation_nc, + open_mode='r' + ) + ana = multistate_analysis.MultistateEquilFEAnalysis( + rep, + sampling_method='repex', + result_units=unit.kilocalorie_per_mole, + ) + + with mock.patch('openfe.protocols.openmm_utils.multistate_analysis.MultistateEquilFEAnalysis._get_free_energy', + side_effect=ParameterError): + ret = ana.get_forward_and_reverse_analysis() + + assert ret is None From 10090498df42b33f13b2684cb45e590a6c4b6e14 Mon Sep 17 00:00:00 2001 From: richard gowers Date: Thu, 15 Feb 2024 10:32:10 +0000 Subject: [PATCH 075/118] use nagl-models 0.1.2 --- environment.yml | 2 +- openfe/protocols/openmm_utils/charge_generation.py | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/environment.yml b/environment.yml index e3bab0cff..d86fd9f98 100644 --- a/environment.yml +++ b/environment.yml @@ -44,5 +44,5 @@ dependencies: - pip: - sphinx-toolbox - espaloma_charge - - openff-nagl-models>=0.1.1 + - openff-nagl-models>=0.1.2 - git+https://github.com/OpenFreeEnergy/gufe@main diff --git a/openfe/protocols/openmm_utils/charge_generation.py b/openfe/protocols/openmm_utils/charge_generation.py index edcdc6675..e588cd0e7 100644 --- a/openfe/protocols/openmm_utils/charge_generation.py +++ b/openfe/protocols/openmm_utils/charge_generation.py @@ -38,7 +38,7 @@ try: from openff.toolkit.utils.nagl_wrapper import NAGLToolkitWrapper - from openff.nagl_models.openff_nagl_models import ( + from openff.nagl_models import ( get_models_by_type, validate_nagl_model_path ) except ImportError: From 1b18c5f4356486cf1272110a7785e98b229a7cd1 Mon Sep 17 00:00:00 2001 From: richard gowers Date: Thu, 15 Feb 2024 12:43:03 +0000 Subject: [PATCH 076/118] fixup docstring for AFE run method --- openfe/protocols/openmm_afe/base.py | 14 ++------------ 1 file changed, 2 insertions(+), 12 deletions(-) diff --git a/openfe/protocols/openmm_afe/base.py b/openfe/protocols/openmm_afe/base.py index ac112f9ac..1761a4dee 100644 --- a/openfe/protocols/openmm_afe/base.py +++ b/openfe/protocols/openmm_afe/base.py @@ -875,10 +875,10 @@ def run(self, dry=False, verbose=True, dry : bool Do a dry run of the calculation, creating all necessary alchemical system components (topology, system, sampler, etc...) but without - running the simulation. + running the simulation, default False verbose : bool Verbose output of the simulation progress. Output is provided via - INFO level logging. + INFO level logging, default True scratch_basepath : pathlib.Path Path to the scratch (temporary) directory space. shared_basepath : pathlib.Path @@ -889,16 +889,6 @@ def run(self, dry=False, verbose=True, dict Outputs created in the basepath directory or the debug objects (i.e. sampler) if ``dry==True``. - - Attributes - ---------- - verbose : bool - Controls the verbosity of logger outputs when running the - ProtocolUnit. - scratch_basepath : pathlib.Path - Path to the scratch (temporary) directory space. - shared_basepath : pathlib.Path - Path to the shared (persistent) directory space. """ # 0. Generaly preparation tasks self._prepare(verbose, scratch_basepath, shared_basepath) From da6a1b5423cad6fae6f7a006b607b8767c5cd3a2 Mon Sep 17 00:00:00 2001 From: richard gowers Date: Tue, 13 Feb 2024 12:00:27 +0000 Subject: [PATCH 077/118] docs: remove Data Objects reference page GufeTokenizable isn't relevant to openfe docs --- docs/reference/api/data.rst | 13 ------------- docs/reference/api/index.rst | 1 - 2 files changed, 14 deletions(-) delete mode 100644 docs/reference/api/data.rst diff --git a/docs/reference/api/data.rst b/docs/reference/api/data.rst deleted file mode 100644 index ef438b2b8..000000000 --- a/docs/reference/api/data.rst +++ /dev/null @@ -1,13 +0,0 @@ -Data Objects and Serialization -============================== - -.. module:: gufe.tokenization - -Almost every OpenFE data object inherits from :class:`GufeTokenizable`, which -enforces immutability and provides functions for data serialization. - -.. autosummary:: - :nosignatures: - :toctree: generated/ - - GufeTokenizable diff --git a/docs/reference/api/index.rst b/docs/reference/api/index.rst index 2ed7668ff..0dc69c329 100644 --- a/docs/reference/api/index.rst +++ b/docs/reference/api/index.rst @@ -6,7 +6,6 @@ OpenFE API Reference .. toctree:: :maxdepth: 2 - data systems_and_components ligand_network alchemical_network_planning From 99a94a683662d4f5557cbd6c41b78c49e971fa9c Mon Sep 17 00:00:00 2001 From: richard gowers Date: Tue, 13 Feb 2024 12:03:08 +0000 Subject: [PATCH 078/118] docs: remove Component from docs this is a base class which isn't immediately usable --- docs/reference/api/systems_and_components.rst | 9 ++++----- 1 file changed, 4 insertions(+), 5 deletions(-) diff --git a/docs/reference/api/systems_and_components.rst b/docs/reference/api/systems_and_components.rst index 0732f4ce7..a7e1f8b96 100644 --- a/docs/reference/api/systems_and_components.rst +++ b/docs/reference/api/systems_and_components.rst @@ -10,11 +10,10 @@ We describe a chemical system as being made up of one or more "components," e.g. :nosignatures: :toctree: generated/ - Component - SmallMoleculeComponent - ProteinComponent - SolventComponent - ChemicalSystem + SmallMoleculeComponent + ProteinComponent + SolventComponent + ChemicalSystem Chemical System Generators From 51fb36787a191ece5e7566c63fe1ba42e8b86f64 Mon Sep 17 00:00:00 2001 From: richard gowers Date: Tue, 13 Feb 2024 12:03:24 +0000 Subject: [PATCH 079/118] docs: fixup reference in atom mappings docs --- docs/cookbook/creating_atom_mappings.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docs/cookbook/creating_atom_mappings.rst b/docs/cookbook/creating_atom_mappings.rst index 39286ae93..c5b36ae93 100644 --- a/docs/cookbook/creating_atom_mappings.rst +++ b/docs/cookbook/creating_atom_mappings.rst @@ -5,7 +5,7 @@ Creating Atom Mappings Once your :ref:`data has been loaded` we can now proceed to defining how Components in these Systems correspond. -``Mapping`` objects are used to defined how ``Component`` objects from different :class:`ChemicalSystems` are related. +``Mapping`` objects are used to defined how ``Component`` objects from different :class:`.ChemicalSystem` objects are related. This guide will show how this concept applies to the case of a pair of ligands we wish to transform between. Generating Mappings From 4a2cf82694c0ad64adb72b1f4792fd8dd4481bba Mon Sep 17 00:00:00 2001 From: richard gowers Date: Tue, 13 Feb 2024 15:00:17 +0000 Subject: [PATCH 080/118] docs: add openmm_md protocol page stub split ligand_network page into two first atom mappings and scorers then entire page to ligand networks --- docs/reference/api/atom_mappers.rst | 80 +++++++++++++++++++++++++++ docs/reference/api/index.rst | 2 + docs/reference/api/ligand_network.rst | 80 --------------------------- docs/reference/api/openmm_md.rst | 21 +++++++ 4 files changed, 103 insertions(+), 80 deletions(-) create mode 100644 docs/reference/api/atom_mappers.rst create mode 100644 docs/reference/api/openmm_md.rst diff --git a/docs/reference/api/atom_mappers.rst b/docs/reference/api/atom_mappers.rst new file mode 100644 index 000000000..ec31b609b --- /dev/null +++ b/docs/reference/api/atom_mappers.rst @@ -0,0 +1,80 @@ +.. _Atom Mappers: + +Atom Mappings +============= + +Tools for mapping atoms in one molecule to those in another. Used to generate efficient ligand networks. + +.. module:: openfe.setup.atom_mapping + +.. rubric:: Abstract Base Class + +.. autosummary:: + :nosignatures: + :toctree: generated/ + + LigandAtomMapper + +.. rubric:: Implementations + +.. autosummary:: + :nosignatures: + :toctree: generated/ + + LomapAtomMapper + PersesAtomMapper + +.. rubric:: Data Types + +.. autosummary:: + :nosignatures: + :toctree: generated/ + + LigandAtomMapping + +.. _Atom Map Scorers: + +Atom Map Scorers +---------------- + +Scoring functions for a mapping between ligands. These are used as objective functions for :any:`Ligand Network Planners`. + + +Lomap Scorers +~~~~~~~~~~~~~ + +Scorers implemented by the `LOMAP `_ package. + +.. apparently we need the atom_mapping because internally autofunction is + trying ``import openfe.setup.lomap_scorers``, which doesn't work (whereas + ``from openfe.setup import lomap_scorers`` does) +.. module:: openfe.setup.atom_mapping.lomap_scorers + +.. autosummary:: + :nosignatures: + :toctree: generated/ + + default_lomap_score + ecr_score + mcsr_score + mncar_score + atomic_number_score + hybridization_score + sulfonamides_score + heterocycles_score + transmuting_methyl_into_ring_score + transmuting_ring_sizes_score + + +Perses Scorers +~~~~~~~~~~~~~~ + +Scorers implemented by the `Perses `_ package. + +.. module:: openfe.setup.atom_mapping.perses_scorers + +.. autosummary:: + :nosignatures: + :toctree: generated/ + + default_perses_scorer diff --git a/docs/reference/api/index.rst b/docs/reference/api/index.rst index 0dc69c329..b32e006df 100644 --- a/docs/reference/api/index.rst +++ b/docs/reference/api/index.rst @@ -7,8 +7,10 @@ OpenFE API Reference :maxdepth: 2 systems_and_components + atom_mappers ligand_network alchemical_network_planning defining_and_executing_simulations openmm_rfe openmm_solvation_afe + openmm_md diff --git a/docs/reference/api/ligand_network.rst b/docs/reference/api/ligand_network.rst index bdc593fd2..67096e85f 100644 --- a/docs/reference/api/ligand_network.rst +++ b/docs/reference/api/ligand_network.rst @@ -52,83 +52,3 @@ Functions to load a :class:`.LigandNetwork` from equivalent classes in other pac load_orion_network load_fepplus_network -.. _Atom Mappers: - -Atom Mappings -------------- - -Tools for mapping atoms in one molecule to those in another. Used to generate efficient ligand networks. - -.. module:: openfe.setup.atom_mapping - -.. rubric:: Abstract Base Class - -.. autosummary:: - :nosignatures: - :toctree: generated/ - - LigandAtomMapper - -.. rubric:: Implementations - -.. autosummary:: - :nosignatures: - :toctree: generated/ - - LomapAtomMapper - PersesAtomMapper - -.. rubric:: Data Types - -.. autosummary:: - :nosignatures: - :toctree: generated/ - - LigandAtomMapping - -.. _Atom Map Scorers: - -Atom Map Scorers ----------------- - -Scoring functions for a mapping between ligands. These are used as objective functions for :any:`Ligand Network Planners`. - - -Lomap Scorers -~~~~~~~~~~~~~ - -Scorers implemented by the `LOMAP `_ package. - -.. apparently we need the atom_mapping because internally autofunction is - trying ``import openfe.setup.lomap_scorers``, which doesn't work (whereas - ``from openfe.setup import lomap_scorers`` does) -.. module:: openfe.setup.atom_mapping.lomap_scorers - -.. autosummary:: - :nosignatures: - :toctree: generated/ - - default_lomap_score - ecr_score - mcsr_score - mncar_score - atomic_number_score - hybridization_score - sulfonamides_score - heterocycles_score - transmuting_methyl_into_ring_score - transmuting_ring_sizes_score - - -Perses Scorers -~~~~~~~~~~~~~~ - -Scorers implemented by the `Perses `_ package. - -.. module:: openfe.setup.atom_mapping.perses_scorers - -.. autosummary:: - :nosignatures: - :toctree: generated/ - - default_perses_scorer diff --git a/docs/reference/api/openmm_md.rst b/docs/reference/api/openmm_md.rst new file mode 100644 index 000000000..bbe494fcb --- /dev/null +++ b/docs/reference/api/openmm_md.rst @@ -0,0 +1,21 @@ +OpenMM Molecular Dynamics Protocol +================================== + +This Protocol implements a standard MD execution for a solvated protein system. + +Protocol Settings +----------------- + +.. module:: openfe.protocols.openmm_md + +.. autopydantic_model:: PlainMDProtocolSettings + :model-show-json: False + :model-show-field-summary: False + :model-show-config-member: False + :model-show-config-summary: False + :model-show-validator-members: False + :model-show-validator-summary: False + :field-list-validators: False + :inherited-members: SettingsBaseModel + :exclude-members: get_defaults + :member-order: bysource From 8a7cece95707899f80755240e977a0fd94e6ebcd Mon Sep 17 00:00:00 2001 From: richard gowers Date: Thu, 15 Feb 2024 13:53:05 +0000 Subject: [PATCH 081/118] add openmmtools dep to docs env --- docs/environment.yaml | 1 + 1 file changed, 1 insertion(+) diff --git a/docs/environment.yaml b/docs/environment.yaml index 0933cca80..47117c667 100644 --- a/docs/environment.yaml +++ b/docs/environment.yaml @@ -10,6 +10,7 @@ dependencies: - openff-toolkit >=0.13.0 - openff-units - openmm +- openmmtools - packaging - plugcli - python=3.10 From 1562674b4308b891ad98cd0121f80199ab56fe2a Mon Sep 17 00:00:00 2001 From: richard gowers Date: Thu, 15 Feb 2024 14:25:12 +0000 Subject: [PATCH 082/118] remove openmmtools, mock pymbar import --- docs/conf.py | 3 ++- docs/environment.yaml | 1 - 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/docs/conf.py b/docs/conf.py index c107a40f5..f32519365 100644 --- a/docs/conf.py +++ b/docs/conf.py @@ -103,9 +103,10 @@ autodoc_mock_imports = [ "matplotlib", - "openmmtools", "mdtraj", "openmmforcefields", + "openmmtools", + "pymbar", ] # Extensions for the myst parser diff --git a/docs/environment.yaml b/docs/environment.yaml index 47117c667..0933cca80 100644 --- a/docs/environment.yaml +++ b/docs/environment.yaml @@ -10,7 +10,6 @@ dependencies: - openff-toolkit >=0.13.0 - openff-units - openmm -- openmmtools - packaging - plugcli - python=3.10 From 73c7e8673592166a17967a30e51cf85269ff0041 Mon Sep 17 00:00:00 2001 From: hannahbaumann Date: Fri, 16 Feb 2024 09:14:38 +0100 Subject: [PATCH 083/118] Change NVT and NPT in settings to nvt, npt --- openfe/protocols/openmm_afe/equil_solvation_afe_method.py | 8 ++++---- openfe/protocols/openmm_md/plain_md_methods.py | 8 ++++---- openfe/protocols/openmm_utils/omm_settings.py | 8 ++++---- 3 files changed, 12 insertions(+), 12 deletions(-) diff --git a/openfe/protocols/openmm_afe/equil_solvation_afe_method.py b/openfe/protocols/openmm_afe/equil_solvation_afe_method.py index b055d779f..006a69eec 100644 --- a/openfe/protocols/openmm_afe/equil_solvation_afe_method.py +++ b/openfe/protocols/openmm_afe/equil_solvation_afe_method.py @@ -428,8 +428,8 @@ def _default_settings(cls): production_length=0.5 * unit.nanosecond, ), solvent_equil_output_settings=MDOutputSettings( - equil_NVT_structure='equil_nvt_structure.pdb', - equil_NPT_structure='equil_npt_structure.pdb', + equil_nvt_structure='equil_nvt_structure.pdb', + equil_npt_structure='equil_npt_structure.pdb', production_trajectory_filename='production_equil.xtc', log_output='equil_simulation.log', ), @@ -448,8 +448,8 @@ def _default_settings(cls): production_length=0.5 * unit.nanosecond, ), vacuum_equil_output_settings=MDOutputSettings( - equil_NVT_structure='pre_equil_structure.pdb', - equil_NPT_structure='equil_structure.pdb', + equil_nvt_structure='pre_equil_structure.pdb', + equil_npt_structure='equil_structure.pdb', production_trajectory_filename='production_equil.xtc', log_output='equil_simulation.log', ), diff --git a/openfe/protocols/openmm_md/plain_md_methods.py b/openfe/protocols/openmm_md/plain_md_methods.py index 41950cafd..a55bb8316 100644 --- a/openfe/protocols/openmm_md/plain_md_methods.py +++ b/openfe/protocols/openmm_md/plain_md_methods.py @@ -356,7 +356,7 @@ def _run_MD(simulation: openmm.app.Simulation, mdtraj_top.subset(selection_indices), ) traj.save_pdb( - shared_basepath / output_settings.equil_NVT_structure + shared_basepath / output_settings.equil_nvt_structure ) # NPT equilibration @@ -388,7 +388,7 @@ def _run_MD(simulation: openmm.app.Simulation, mdtraj_top.subset(selection_indices), ) traj.save_pdb( - shared_basepath / output_settings.equil_NPT_structure + shared_basepath / output_settings.equil_npt_structure ) # production @@ -633,8 +633,8 @@ def run(self, *, dry=False, verbose=True, return { 'system_pdb': shared_basepath / output_settings.preminimized_structure, 'minimized_pdb': shared_basepath / output_settings.minimized_structure, - 'nvt_equil_pdb': shared_basepath / output_settings.equil_NVT_structure, - 'npt_equil_pdb': shared_basepath / output_settings.equil_NPT_structure, + 'nvt_equil_pdb': shared_basepath / output_settings.equil_nvt_structure, + 'npt_equil_pdb': shared_basepath / output_settings.equil_npt_structure, 'nc': shared_basepath / output_settings.production_trajectory_filename, 'last_checkpoint': shared_basepath / output_settings.checkpoint_storage_filename, } diff --git a/openfe/protocols/openmm_utils/omm_settings.py b/openfe/protocols/openmm_utils/omm_settings.py index 0e1136af1..08824b7fb 100644 --- a/openfe/protocols/openmm_utils/omm_settings.py +++ b/openfe/protocols/openmm_utils/omm_settings.py @@ -403,12 +403,12 @@ class Config: minimized_structure = 'minimized.pdb' """Path to the pdb file of the system after minimization. Only the specified atom subset is saved. Default 'minimized.pdb'.""" - equil_NVT_structure = 'equil_NVT.pdb' + equil_nvt_structure = 'equil_nvt.pdb' """Path to the pdb file of the system after NVT equilibration. - Only the specified atom subset is saved. Default 'equil_NVT.pdb'.""" - equil_NPT_structure = 'equil_NPT.pdb' + Only the specified atom subset is saved. Default 'equil_nvt.pdb'.""" + equil_npt_structure = 'equil_npt.pdb' """Path to the pdb file of the system after NPT equilibration. - Only the specified atom subset is saved. Default 'equil_NPT.pdb'.""" + Only the specified atom subset is saved. Default 'equil_npt.pdb'.""" log_output = 'simulation.log' """ Filename for writing the log of the MD simulation, including timesteps, From 80a325003e08be2f7dd4d68448f7982ba23031e9 Mon Sep 17 00:00:00 2001 From: hannahbaumann Date: Fri, 16 Feb 2024 09:21:31 +0100 Subject: [PATCH 084/118] Make basrostat_frequency optional --- openfe/protocols/openmm_utils/omm_settings.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/openfe/protocols/openmm_utils/omm_settings.py b/openfe/protocols/openmm_utils/omm_settings.py index 08824b7fb..b4d981446 100644 --- a/openfe/protocols/openmm_utils/omm_settings.py +++ b/openfe/protocols/openmm_utils/omm_settings.py @@ -116,7 +116,7 @@ class Config: """ constraint_tolerance = 1e-06 """Tolerance for the constraint solver. Default 1e-6.""" - barostat_frequency = 25 * unit.timestep # todo: IntQuantity + barostat_frequency: Optional[FloatQuantity['timestep']] = 25 * unit.timestep # todo: IntQuantity """ Frequency at which volume scaling changes should be attempted. Default 25 * unit.timestep. From bef2397bc82e9636ee90e234921b7975b86550a4 Mon Sep 17 00:00:00 2001 From: hannahbaumann Date: Fri, 16 Feb 2024 10:12:51 +0100 Subject: [PATCH 085/118] Make nvt equilibration optional --- openfe/protocols/openmm_afe/base.py | 14 +-- .../openmm_afe/equil_solvation_afe_method.py | 11 +-- .../protocols/openmm_md/plain_md_methods.py | 86 ++++++++++--------- openfe/protocols/openmm_utils/omm_settings.py | 6 +- 4 files changed, 64 insertions(+), 53 deletions(-) diff --git a/openfe/protocols/openmm_afe/base.py b/openfe/protocols/openmm_afe/base.py index 66c26ab6e..c0d889d4c 100644 --- a/openfe/protocols/openmm_afe/base.py +++ b/openfe/protocols/openmm_afe/base.py @@ -205,11 +205,15 @@ def _pre_equilibrate( ) # Get the necessary number of steps - equil_steps_nvt = settings_validation.get_simsteps( - sim_length=settings['equil_simulation_settings'].equilibration_length_nvt, - timestep=settings['integrator_settings'].timestep, - mc_steps=1, - ) + if settings['equil_simulation_settings'].equilibration_length_nvt is not None: + equil_steps_nvt = settings_validation.get_simsteps( + sim_length=settings[ + 'equil_simulation_settings'].equilibration_length_nvt, + timestep=settings['integrator_settings'].timestep, + mc_steps=1, + ) + else: + equil_steps_nvt = None equil_steps_npt = settings_validation.get_simsteps( sim_length=settings['equil_simulation_settings'].equilibration_length, diff --git a/openfe/protocols/openmm_afe/equil_solvation_afe_method.py b/openfe/protocols/openmm_afe/equil_solvation_afe_method.py index 006a69eec..813c6c30d 100644 --- a/openfe/protocols/openmm_afe/equil_solvation_afe_method.py +++ b/openfe/protocols/openmm_afe/equil_solvation_afe_method.py @@ -443,12 +443,12 @@ def _default_settings(cls): checkpoint_storage_filename='solvent_checkpoint.nc', ), vacuum_equil_simulation_settings=MDSimulationSettings( - equilibration_length_nvt=0 * unit.nanosecond, + equilibration_length_nvt=None, equilibration_length=0.2 * unit.nanosecond, production_length=0.5 * unit.nanosecond, ), vacuum_equil_output_settings=MDOutputSettings( - equil_nvt_structure='pre_equil_structure.pdb', + equil_nvt_structure=None, equil_npt_structure='equil_structure.pdb', production_trajectory_filename='production_equil.xtc', log_output='equil_simulation.log', @@ -661,9 +661,10 @@ def _create( # Check vacuum equilibration MD settings is 0 ns nvt_time = self.settings.vacuum_equil_simulation_settings.equilibration_length_nvt - if not np.allclose(nvt_time, 0 * unit.nanosecond): - errmsg = "NVT equilibration cannot be run in vacuum simulation" - raise ValueError(errmsg) + if nvt_time is not None: + if not np.allclose(nvt_time, 0 * unit.nanosecond): + errmsg = "NVT equilibration cannot be run in vacuum simulation" + raise ValueError(errmsg) # Get the name of the alchemical species alchname = alchem_comps['stateA'][0].name diff --git a/openfe/protocols/openmm_md/plain_md_methods.py b/openfe/protocols/openmm_md/plain_md_methods.py index a55bb8316..6c65ba463 100644 --- a/openfe/protocols/openmm_md/plain_md_methods.py +++ b/openfe/protocols/openmm_md/plain_md_methods.py @@ -256,7 +256,7 @@ def _run_MD(simulation: openmm.app.Simulation, temperature: unit.Quantity, barostat_frequency: unit.Quantity, timestep: unit.Quantity, - equil_steps_nvt: int, + equil_steps_nvt: Optional[int], equil_steps_npt: int, prod_steps: int, verbose=True, @@ -326,38 +326,39 @@ def _run_MD(simulation: openmm.app.Simulation, ) # equilibrate # NVT equilibration - - if verbose: - logger.info("Running NVT equilibration") - - # Set barostat frequency to zero for NVT - for x in simulation.context.getSystem().getForces(): - if x.getName() == 'MonteCarloBarostat': - x.setFrequency(0) - - simulation.context.setVelocitiesToTemperature( - to_openmm(temperature)) - - t0 = time.time() - simulation.step(equil_steps_nvt) - t1 = time.time() - if verbose: - logger.info( - f"Completed NVT equilibration in {t1 - t0} seconds") - - # Save last frame NVT equilibration - positions = to_openmm( - from_openmm(simulation.context.getState( - getPositions=True, enforcePeriodicBox=False - ).getPositions())) - - traj = mdtraj.Trajectory( - positions[selection_indices, :], - mdtraj_top.subset(selection_indices), - ) - traj.save_pdb( - shared_basepath / output_settings.equil_nvt_structure - ) + if equil_steps_nvt is not None or equil_steps_nvt == 0: + if verbose: + logger.info("Running NVT equilibration") + + # Set barostat frequency to zero for NVT + for x in simulation.context.getSystem().getForces(): + if x.getName() == 'MonteCarloBarostat': + x.setFrequency(0) + + simulation.context.setVelocitiesToTemperature( + to_openmm(temperature)) + + t0 = time.time() + simulation.step(equil_steps_nvt) + t1 = time.time() + if verbose: + logger.info( + f"Completed NVT equilibration in {t1 - t0} seconds") + + # Save last frame NVT equilibration + positions = to_openmm( + from_openmm(simulation.context.getState( + getPositions=True, enforcePeriodicBox=False + ).getPositions())) + + traj = mdtraj.Trajectory( + positions[selection_indices, :], + mdtraj_top.subset(selection_indices), + ) + if output_settings.equil_nvt_structure is not None: + traj.save_pdb( + shared_basepath / output_settings.equil_nvt_structure + ) # NPT equilibration if verbose: @@ -387,9 +388,10 @@ def _run_MD(simulation: openmm.app.Simulation, positions[selection_indices, :], mdtraj_top.subset(selection_indices), ) - traj.save_pdb( - shared_basepath / output_settings.equil_npt_structure - ) + if output_settings.equil_npt_structure is not None: + traj.save_pdb( + shared_basepath / output_settings.equil_npt_structure + ) # production if verbose: @@ -518,10 +520,14 @@ def run(self, *, dry=False, verbose=True, forcefield_settings.hydrogen_mass, timestep ) - equil_steps_nvt = settings_validation.get_simsteps( - sim_length=sim_settings.equilibration_length_nvt, - timestep=timestep, mc_steps=1, - ) + if sim_settings.equilibration_length_nvt is not None: + equil_steps_nvt = settings_validation.get_simsteps( + sim_length=sim_settings.equilibration_length_nvt, + timestep=timestep, mc_steps=1, + ) + else: + equil_steps_nvt = None + equil_steps_npt = settings_validation.get_simsteps( sim_length=sim_settings.equilibration_length, timestep=timestep, mc_steps=1, diff --git a/openfe/protocols/openmm_utils/omm_settings.py b/openfe/protocols/openmm_utils/omm_settings.py index b4d981446..96dc34fb8 100644 --- a/openfe/protocols/openmm_utils/omm_settings.py +++ b/openfe/protocols/openmm_utils/omm_settings.py @@ -377,7 +377,7 @@ class MDSimulationSettings(SimulationSettings): class Config: arbitrary_types_allowed = True - equilibration_length_nvt: unit.Quantity + equilibration_length_nvt: Optional[FloatQuantity['nanosecond']] """ Length of the equilibration phase in the NVT ensemble in units of time. The total number of steps from this equilibration length @@ -403,10 +403,10 @@ class Config: minimized_structure = 'minimized.pdb' """Path to the pdb file of the system after minimization. Only the specified atom subset is saved. Default 'minimized.pdb'.""" - equil_nvt_structure = 'equil_nvt.pdb' + equil_nvt_structure: Optional[str] = 'equil_nvt.pdb' """Path to the pdb file of the system after NVT equilibration. Only the specified atom subset is saved. Default 'equil_nvt.pdb'.""" - equil_npt_structure = 'equil_npt.pdb' + equil_npt_structure: Optional[str] = 'equil_npt.pdb' """Path to the pdb file of the system after NPT equilibration. Only the specified atom subset is saved. Default 'equil_npt.pdb'.""" log_output = 'simulation.log' From 180916965494886af33fbaf1ccb1735b1ffeaa68 Mon Sep 17 00:00:00 2001 From: hannahbaumann Date: Fri, 16 Feb 2024 10:24:40 +0100 Subject: [PATCH 086/118] small fix --- openfe/protocols/openmm_md/plain_md_methods.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/openfe/protocols/openmm_md/plain_md_methods.py b/openfe/protocols/openmm_md/plain_md_methods.py index 6c65ba463..0e330e020 100644 --- a/openfe/protocols/openmm_md/plain_md_methods.py +++ b/openfe/protocols/openmm_md/plain_md_methods.py @@ -326,7 +326,7 @@ def _run_MD(simulation: openmm.app.Simulation, ) # equilibrate # NVT equilibration - if equil_steps_nvt is not None or equil_steps_nvt == 0: + if equil_steps_nvt is not None or equil_steps_nvt != 0: if verbose: logger.info("Running NVT equilibration") From 31e6b1f87b1abce27e5d401df7882d071ae9f2ec Mon Sep 17 00:00:00 2001 From: Mike Henry <11765982+mikemhenry@users.noreply.github.com> Date: Thu, 15 Feb 2024 22:07:16 -0700 Subject: [PATCH 087/118] Updated CHANGELOG for 1.0.0rc0 --- .github/pull_request_template.md | 11 +++++++++++ .gitignore | 3 +++ 2 files changed, 14 insertions(+) diff --git a/.github/pull_request_template.md b/.github/pull_request_template.md index debc3db70..7263665c4 100644 --- a/.github/pull_request_template.md +++ b/.github/pull_request_template.md @@ -1,3 +1,14 @@ + + + + +Checklist +* [ ] Added a ``news`` entry ## Developers certificate of origin - [ ] I certify that this contribution is covered by the MIT License [here](https://github.com/OpenFreeEnergy/openfe/blob/main/LICENSE) and the **Developer Certificate of Origin** at . diff --git a/.gitignore b/.gitignore index 73cb484dc..03ade691b 100644 --- a/.gitignore +++ b/.gitignore @@ -173,3 +173,6 @@ docs/ExampleNotebooks/ # Some charge stuff *.model.pt + +# Rever +rever/ From e906681065e0a10936349054a91ea62a76ea8728 Mon Sep 17 00:00:00 2001 From: Mike Henry <11765982+mikemhenry@users.noreply.github.com> Date: Thu, 15 Feb 2024 22:08:23 -0700 Subject: [PATCH 088/118] use rever to manage changelog --- rever.xsh | 7 +++++++ 1 file changed, 7 insertions(+) create mode 100644 rever.xsh diff --git a/rever.xsh b/rever.xsh new file mode 100644 index 000000000..3c2e3dc81 --- /dev/null +++ b/rever.xsh @@ -0,0 +1,7 @@ +$PROJECT = $GITHUB_REPO = 'openfe' +$GITHUB_ORG = 'OpenFreeEnergy' + +$ACTIVITIES = ['changelog'] + +$CHANGELOG_FILENAME = 'docs/CHANGELOG.rst' +$CHANGELOG_TEMPLATE = 'TEMPLATE.rst' From f8eb83fbc76627b4dfc48bceefaa6bc72ff84010 Mon Sep 17 00:00:00 2001 From: Mike Henry <11765982+mikemhenry@users.noreply.github.com> Date: Thu, 15 Feb 2024 22:12:16 -0700 Subject: [PATCH 089/118] Added how to update the news --- .github/pull_request_template.md | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/.github/pull_request_template.md b/.github/pull_request_template.md index 7263665c4..56696f7d8 100644 --- a/.github/pull_request_template.md +++ b/.github/pull_request_template.md @@ -7,6 +7,10 @@ Below are a few things we ask you kindly to self-check before getting a review. Please note any issues this fixes using [closing keywords]( https://help.github.com/articles/closing-issues-using-keywords/ ): --> + + Checklist * [ ] Added a ``news`` entry From 91b41b625d0a4674fdd183a452beb16558d7c942 Mon Sep 17 00:00:00 2001 From: Mike Henry <11765982+mikemhenry@users.noreply.github.com> Date: Thu, 15 Feb 2024 22:19:29 -0700 Subject: [PATCH 090/118] added changelog entry and template --- news/TEMPLATE.rst | 23 +++++++++++++++++++++++ news/add_rever.rst | 23 +++++++++++++++++++++++ 2 files changed, 46 insertions(+) create mode 100644 news/TEMPLATE.rst create mode 100644 news/add_rever.rst diff --git a/news/TEMPLATE.rst b/news/TEMPLATE.rst new file mode 100644 index 000000000..790d30b19 --- /dev/null +++ b/news/TEMPLATE.rst @@ -0,0 +1,23 @@ +**Added:** + +* + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* + +**Security:** + +* diff --git a/news/add_rever.rst b/news/add_rever.rst new file mode 100644 index 000000000..60a6f406c --- /dev/null +++ b/news/add_rever.rst @@ -0,0 +1,23 @@ +**Added:** + +* use rever to manage changelog + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* + +**Security:** + +* From a467a8630e307c23e8b9e1f25f62290444b3f807 Mon Sep 17 00:00:00 2001 From: hannahbaumann Date: Fri, 16 Feb 2024 11:52:00 +0100 Subject: [PATCH 091/118] some fixes --- openfe/protocols/openmm_md/plain_md_methods.py | 3 ++- openfe/protocols/openmm_utils/omm_settings.py | 1 + 2 files changed, 3 insertions(+), 1 deletion(-) diff --git a/openfe/protocols/openmm_md/plain_md_methods.py b/openfe/protocols/openmm_md/plain_md_methods.py index 0e330e020..92bf2b00f 100644 --- a/openfe/protocols/openmm_md/plain_md_methods.py +++ b/openfe/protocols/openmm_md/plain_md_methods.py @@ -284,6 +284,7 @@ def _run_MD(simulation: openmm.app.Simulation, Simulation integration timestep equil_steps_nvt: int number of steps for NVT equilibration + if None, no NVT equilibration will be performed equil_steps_npt: int number of steps for NPT equilibration prod_steps: int @@ -326,7 +327,7 @@ def _run_MD(simulation: openmm.app.Simulation, ) # equilibrate # NVT equilibration - if equil_steps_nvt is not None or equil_steps_nvt != 0: + if equil_steps_nvt: if verbose: logger.info("Running NVT equilibration") diff --git a/openfe/protocols/openmm_utils/omm_settings.py b/openfe/protocols/openmm_utils/omm_settings.py index 96dc34fb8..184f314d8 100644 --- a/openfe/protocols/openmm_utils/omm_settings.py +++ b/openfe/protocols/openmm_utils/omm_settings.py @@ -382,6 +382,7 @@ class Config: Length of the equilibration phase in the NVT ensemble in units of time. The total number of steps from this equilibration length (i.e. ``equilibration_length_nvt`` / :class:`IntegratorSettings.timestep`). + If None, no NVT equilibration will be performed. """ From 599612910089ab76111ef7a176554e9f8194a254 Mon Sep 17 00:00:00 2001 From: richard gowers Date: Fri, 16 Feb 2024 10:55:54 +0000 Subject: [PATCH 092/118] add CHANGELOG file put CHANGELOG symbol onto homepage grid of pages replaces showcase notebook which is already included in the tutorial tab --- docs/CHANGELOG.rst | 5 +++++ docs/index.rst | 7 ++++--- 2 files changed, 9 insertions(+), 3 deletions(-) create mode 100644 docs/CHANGELOG.rst diff --git a/docs/CHANGELOG.rst b/docs/CHANGELOG.rst new file mode 100644 index 000000000..2244f9915 --- /dev/null +++ b/docs/CHANGELOG.rst @@ -0,0 +1,5 @@ +================= +openfe Change Log +================= + +.. current developments diff --git a/docs/index.rst b/docs/index.rst index 1e465dbf6..af3f30208 100644 --- a/docs/index.rst +++ b/docs/index.rst @@ -65,13 +65,13 @@ The **OpenFE** toolkit provides open-source frameworks for calculating alchemica Reference guide on using the OpenFE CLI. - .. grid-item-card:: OpenFE Showcase + .. grid-item-card:: Changelog :img-top: _static/Showcase.svg :text-align: center - :link: tutorials/showcase_notebook + :link: CHANGELOG :link-type: doc - Tutorial notebook showing the sorts of things OpenFE can do. + Any notable changes in the package for each released version .. grid-item-card:: Relative Free Energy Protocol :img-top: _static/Rocket.svg @@ -92,6 +92,7 @@ The **OpenFE** toolkit provides open-source frameworks for calculating alchemica guide/index cookbook/index reference/index + CHANGELOG Indices and tables ------------------ From 07182627ccb97e31453a93bdaace80bf16f7697c Mon Sep 17 00:00:00 2001 From: hannahbaumann Date: Fri, 16 Feb 2024 12:41:38 +0100 Subject: [PATCH 093/118] remove None outputs from dict --- .../protocols/openmm_md/plain_md_methods.py | 40 +++++++++++++++---- 1 file changed, 32 insertions(+), 8 deletions(-) diff --git a/openfe/protocols/openmm_md/plain_md_methods.py b/openfe/protocols/openmm_md/plain_md_methods.py index 92bf2b00f..3822345f4 100644 --- a/openfe/protocols/openmm_md/plain_md_methods.py +++ b/openfe/protocols/openmm_md/plain_md_methods.py @@ -637,14 +637,38 @@ def run(self, *, dry=False, verbose=True, del integrator, simulation if not dry: # pragma: no-cover - return { - 'system_pdb': shared_basepath / output_settings.preminimized_structure, - 'minimized_pdb': shared_basepath / output_settings.minimized_structure, - 'nvt_equil_pdb': shared_basepath / output_settings.equil_nvt_structure, - 'npt_equil_pdb': shared_basepath / output_settings.equil_npt_structure, - 'nc': shared_basepath / output_settings.production_trajectory_filename, - 'last_checkpoint': shared_basepath / output_settings.checkpoint_storage_filename, - } + if output_settings.equil_nvt_structure and output_settings.equil_npt_structure: + return { + 'system_pdb': shared_basepath / output_settings.preminimized_structure, + 'minimized_pdb': shared_basepath / output_settings.minimized_structure, + 'nvt_equil_pdb': shared_basepath / output_settings.equil_nvt_structure, + 'npt_equil_pdb': shared_basepath / output_settings.equil_npt_structure, + 'nc': shared_basepath / output_settings.production_trajectory_filename, + 'last_checkpoint': shared_basepath / output_settings.checkpoint_storage_filename, + } + elif output_settings.equil_nvt_structure and not output_settings.equil_npt_structure: + return { + 'system_pdb': shared_basepath / output_settings.preminimized_structure, + 'minimized_pdb': shared_basepath / output_settings.minimized_structure, + 'nvt_equil_pdb': shared_basepath / output_settings.equil_nvt_structure, + 'nc': shared_basepath / output_settings.production_trajectory_filename, + 'last_checkpoint': shared_basepath / output_settings.checkpoint_storage_filename, + } + elif output_settings.equil_npt_structure and not output_settings.equil_nvt_structure: + return { + 'system_pdb': shared_basepath / output_settings.preminimized_structure, + 'minimized_pdb': shared_basepath / output_settings.minimized_structure, + 'npt_equil_pdb': shared_basepath / output_settings.equil_npt_structure, + 'nc': shared_basepath / output_settings.production_trajectory_filename, + 'last_checkpoint': shared_basepath / output_settings.checkpoint_storage_filename, + } + else: + return { + 'system_pdb': shared_basepath / output_settings.preminimized_structure, + 'minimized_pdb': shared_basepath / output_settings.minimized_structure, + 'nc': shared_basepath / output_settings.production_trajectory_filename, + 'last_checkpoint': shared_basepath / output_settings.checkpoint_storage_filename, + } else: return {'debug': {'system': stateA_system}} From c1aa975c3713240daf9047368e98b944c1a89611 Mon Sep 17 00:00:00 2001 From: hannahbaumann Date: Fri, 16 Feb 2024 16:23:32 +0100 Subject: [PATCH 094/118] Make barostat frequency not Optional --- openfe/protocols/openmm_utils/omm_settings.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/openfe/protocols/openmm_utils/omm_settings.py b/openfe/protocols/openmm_utils/omm_settings.py index 184f314d8..95df577a0 100644 --- a/openfe/protocols/openmm_utils/omm_settings.py +++ b/openfe/protocols/openmm_utils/omm_settings.py @@ -116,9 +116,10 @@ class Config: """ constraint_tolerance = 1e-06 """Tolerance for the constraint solver. Default 1e-6.""" - barostat_frequency: Optional[FloatQuantity['timestep']] = 25 * unit.timestep # todo: IntQuantity + barostat_frequency: FloatQuantity['timestep'] = 25 * unit.timestep # todo: IntQuantity """ Frequency at which volume scaling changes should be attempted. + Note: The barostat frequency is ignored for gas-phase simulations. Default 25 * unit.timestep. """ remove_com: bool = False From 9d77f3de0d413ea2fcdf512523b9fc7a90ea7f97 Mon Sep 17 00:00:00 2001 From: richard gowers Date: Fri, 16 Feb 2024 16:23:58 +0000 Subject: [PATCH 095/118] simplify MD protocol return creation --- .../protocols/openmm_md/plain_md_methods.py | 44 +++++-------------- 1 file changed, 12 insertions(+), 32 deletions(-) diff --git a/openfe/protocols/openmm_md/plain_md_methods.py b/openfe/protocols/openmm_md/plain_md_methods.py index 3822345f4..3f63dc43e 100644 --- a/openfe/protocols/openmm_md/plain_md_methods.py +++ b/openfe/protocols/openmm_md/plain_md_methods.py @@ -637,38 +637,18 @@ def run(self, *, dry=False, verbose=True, del integrator, simulation if not dry: # pragma: no-cover - if output_settings.equil_nvt_structure and output_settings.equil_npt_structure: - return { - 'system_pdb': shared_basepath / output_settings.preminimized_structure, - 'minimized_pdb': shared_basepath / output_settings.minimized_structure, - 'nvt_equil_pdb': shared_basepath / output_settings.equil_nvt_structure, - 'npt_equil_pdb': shared_basepath / output_settings.equil_npt_structure, - 'nc': shared_basepath / output_settings.production_trajectory_filename, - 'last_checkpoint': shared_basepath / output_settings.checkpoint_storage_filename, - } - elif output_settings.equil_nvt_structure and not output_settings.equil_npt_structure: - return { - 'system_pdb': shared_basepath / output_settings.preminimized_structure, - 'minimized_pdb': shared_basepath / output_settings.minimized_structure, - 'nvt_equil_pdb': shared_basepath / output_settings.equil_nvt_structure, - 'nc': shared_basepath / output_settings.production_trajectory_filename, - 'last_checkpoint': shared_basepath / output_settings.checkpoint_storage_filename, - } - elif output_settings.equil_npt_structure and not output_settings.equil_nvt_structure: - return { - 'system_pdb': shared_basepath / output_settings.preminimized_structure, - 'minimized_pdb': shared_basepath / output_settings.minimized_structure, - 'npt_equil_pdb': shared_basepath / output_settings.equil_npt_structure, - 'nc': shared_basepath / output_settings.production_trajectory_filename, - 'last_checkpoint': shared_basepath / output_settings.checkpoint_storage_filename, - } - else: - return { - 'system_pdb': shared_basepath / output_settings.preminimized_structure, - 'minimized_pdb': shared_basepath / output_settings.minimized_structure, - 'nc': shared_basepath / output_settings.production_trajectory_filename, - 'last_checkpoint': shared_basepath / output_settings.checkpoint_storage_filename, - } + output = { + 'system_pdb': shared_basepath / output_settings.preminimized_structure, + 'minimized_pdb': shared_basepath / output_settings.minimized_structure, + 'nc': shared_basepath / output_settings.production_trajectory_filename, + 'last_checkpoint': shared_basepath / output_settings.checkpoint_storage_filename, + } + if output_settings.equil_nvt_structure: + output['nvt_equil_pdb'] = shared_basepath / output_settings.equil_nvt_structure + if output_settings.equil_npt_structure: + output['npt_equil_pdb'] = shared_basepath / output_settings.equil_npt_structure + + return output else: return {'debug': {'system': stateA_system}} From 4f86920328b95a2a500f9555f00f5fa0df896624 Mon Sep 17 00:00:00 2001 From: richard gowers Date: Fri, 16 Feb 2024 16:24:46 +0000 Subject: [PATCH 096/118] fixup docstring --- openfe/protocols/openmm_md/plain_md_methods.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/openfe/protocols/openmm_md/plain_md_methods.py b/openfe/protocols/openmm_md/plain_md_methods.py index 3f63dc43e..67535b84f 100644 --- a/openfe/protocols/openmm_md/plain_md_methods.py +++ b/openfe/protocols/openmm_md/plain_md_methods.py @@ -282,7 +282,7 @@ def _run_MD(simulation: openmm.app.Simulation, Frequency for the barostat timestep: FloatQuantity["femtosecond"] Simulation integration timestep - equil_steps_nvt: int + equil_steps_nvt: Optional[int] number of steps for NVT equilibration if None, no NVT equilibration will be performed equil_steps_npt: int From 1c51a6fdf9db519c0d1a29df5681b1ddb54a4da6 Mon Sep 17 00:00:00 2001 From: hannahbaumann Date: Fri, 16 Feb 2024 17:35:30 +0100 Subject: [PATCH 097/118] Create OutputSettings baseclass --- openfe/protocols/openmm_afe/base.py | 8 ++++---- .../openmm_afe/equil_afe_settings.py | 6 +++--- .../openmm_afe/equil_solvation_afe_method.py | 10 +++++----- .../protocols/openmm_rfe/equil_rfe_methods.py | 6 +++--- .../openmm_rfe/equil_rfe_settings.py | 4 ++-- openfe/protocols/openmm_utils/omm_settings.py | 19 +++++++++++++++++++ 6 files changed, 36 insertions(+), 17 deletions(-) diff --git a/openfe/protocols/openmm_afe/base.py b/openfe/protocols/openmm_afe/base.py index 1761a4dee..ddf6538ff 100644 --- a/openfe/protocols/openmm_afe/base.py +++ b/openfe/protocols/openmm_afe/base.py @@ -56,7 +56,7 @@ from openfe.protocols.openmm_afe.equil_afe_settings import ( BaseSolvationSettings, MultiStateSimulationSettings, OpenMMEngineSettings, - IntegratorSettings, LambdaSettings, OutputSettings, + IntegratorSettings, LambdaSettings, MultiStateOutputSettings, ThermoSettings, OpenFFPartialChargeSettings, ) from openfe.protocols.openmm_rfe._rfe_utils import compute @@ -240,7 +240,7 @@ def _handle_settings(self): * engine_settings : OpenMMEngineSettings * integrator_settings : IntegratorSettings * simulation_settings : MultiStateSimulationSettings - * output_settings: OutputSettings + * output_settings: MultiStateOutputSettings Settings may change depending on what type of simulation you are running. Cherry pick them and return them to be available later on. @@ -575,7 +575,7 @@ def _get_reporter( topology: app.Topology, positions: openmm.unit.Quantity, simulation_settings: MultiStateSimulationSettings, - output_settings: OutputSettings, + output_settings: MultiStateOutputSettings, ) -> multistate.MultiStateReporter: """ Get a MultistateReporter for the simulation you are running. @@ -589,7 +589,7 @@ def _get_reporter( simulation_settings : MultiStateSimulationSettings Multistate simulation control settings, specifically containing the amount of time per state sampling iteration. - output_settings: OutputSettings + output_settings: MultiStateOutputSettings Output settings for the simulations Returns diff --git a/openfe/protocols/openmm_afe/equil_afe_settings.py b/openfe/protocols/openmm_afe/equil_afe_settings.py index 9f1df2435..63a7cdb22 100644 --- a/openfe/protocols/openmm_afe/equil_afe_settings.py +++ b/openfe/protocols/openmm_afe/equil_afe_settings.py @@ -27,7 +27,7 @@ OpenMMEngineSettings, IntegratorSettings, OpenFFPartialChargeSettings, - OutputSettings, + MultiStateOutputSettings, ) import numpy as np @@ -183,11 +183,11 @@ def must_be_positive(cls, v): Simulation control settings, including simulation lengths for the solvent transformation. """ - vacuum_output_settings: OutputSettings + vacuum_output_settings: MultiStateOutputSettings """ Simulation output settings for the vacuum transformation. """ - solvent_output_settings: OutputSettings + solvent_output_settings: MultiStateOutputSettings """ Simulation output settings for the solvent transformation. """ diff --git a/openfe/protocols/openmm_afe/equil_solvation_afe_method.py b/openfe/protocols/openmm_afe/equil_solvation_afe_method.py index e13fb68e4..19454a817 100644 --- a/openfe/protocols/openmm_afe/equil_solvation_afe_method.py +++ b/openfe/protocols/openmm_afe/equil_solvation_afe_method.py @@ -52,7 +52,7 @@ AbsoluteSolvationSettings, OpenMMSolvationSettings, AlchemicalSettings, LambdaSettings, MultiStateSimulationSettings, OpenMMEngineSettings, - IntegratorSettings, OutputSettings, + IntegratorSettings, MultiStateOutputSettings, OpenFFPartialChargeSettings, SettingsBaseModel, ) @@ -426,7 +426,7 @@ def _default_settings(cls): equilibration_length=1.0 * unit.nanosecond, production_length=10.0 * unit.nanosecond, ), - solvent_output_settings=OutputSettings( + solvent_output_settings=MultiStateOutputSettings( output_filename='solvent.nc', checkpoint_storage_filename='solvent_checkpoint.nc', ), @@ -435,7 +435,7 @@ def _default_settings(cls): equilibration_length=0.5 * unit.nanosecond, production_length=2.0 * unit.nanosecond, ), - vacuum_output_settings=OutputSettings( + vacuum_output_settings=MultiStateOutputSettings( output_filename='vacuum.nc', checkpoint_storage_filename='vacuum_checkpoint.nc' ), @@ -750,7 +750,7 @@ def _handle_settings(self) -> dict[str, SettingsBaseModel]: * engine_settings : OpenMMEngineSettings * integrator_settings : IntegratorSettings * simulation_settings : SimulationSettings - * output_settings: OutputSettings + * output_settings: MultiStateOutputSettings """ prot_settings = self._inputs['protocol'].settings @@ -835,7 +835,7 @@ def _handle_settings(self) -> dict[str, SettingsBaseModel]: * engine_settings : OpenMMEngineSettings * integrator_settings : IntegratorSettings * simulation_settings : MultiStateSimulationSettings - * output_settings: OutputSettings + * output_settings: MultiStateOutputSettings """ prot_settings = self._inputs['protocol'].settings diff --git a/openfe/protocols/openmm_rfe/equil_rfe_methods.py b/openfe/protocols/openmm_rfe/equil_rfe_methods.py index 649da9ffe..879e3942f 100644 --- a/openfe/protocols/openmm_rfe/equil_rfe_methods.py +++ b/openfe/protocols/openmm_rfe/equil_rfe_methods.py @@ -55,7 +55,7 @@ RelativeHybridTopologyProtocolSettings, OpenMMSolvationSettings, AlchemicalSettings, LambdaSettings, MultiStateSimulationSettings, OpenMMEngineSettings, - IntegratorSettings, OutputSettings, + IntegratorSettings, MultiStateOutputSettings, OpenFFPartialChargeSettings, ) from openfe.protocols.openmm_utils.omm_settings import ( @@ -469,7 +469,7 @@ def _default_settings(cls): ), engine_settings=OpenMMEngineSettings(), integrator_settings=IntegratorSettings(), - output_settings=OutputSettings(), + output_settings=MultiStateOutputSettings(), ) def _create( @@ -665,7 +665,7 @@ def run(self, *, dry=False, verbose=True, charge_settings: BasePartialChargeSettings = protocol_settings.partial_charge_settings solvation_settings: OpenMMSolvationSettings = protocol_settings.solvation_settings sampler_settings: MultiStateSimulationSettings = protocol_settings.simulation_settings - output_settings: OutputSettings = protocol_settings.output_settings + output_settings: MultiStateOutputSettings = protocol_settings.output_settings integrator_settings: IntegratorSettings = protocol_settings.integrator_settings # is the timestep good for the mass? diff --git a/openfe/protocols/openmm_rfe/equil_rfe_settings.py b/openfe/protocols/openmm_rfe/equil_rfe_settings.py index 4d3de222f..75aad2ad7 100644 --- a/openfe/protocols/openmm_rfe/equil_rfe_settings.py +++ b/openfe/protocols/openmm_rfe/equil_rfe_settings.py @@ -23,7 +23,7 @@ MultiStateSimulationSettings, OpenMMEngineSettings, OpenMMSolvationSettings, - OutputSettings, + MultiStateOutputSettings, OpenFFPartialChargeSettings, ) @@ -158,7 +158,7 @@ def must_be_positive(cls, v): integrator_settings: IntegratorSettings """Settings for the integrator such as timestep and barostat settings.""" - output_settings: OutputSettings + output_settings: MultiStateOutputSettings """ Simulation output control settings. """ diff --git a/openfe/protocols/openmm_utils/omm_settings.py b/openfe/protocols/openmm_utils/omm_settings.py index b07d57d6b..042fd5a3f 100644 --- a/openfe/protocols/openmm_utils/omm_settings.py +++ b/openfe/protocols/openmm_utils/omm_settings.py @@ -275,6 +275,25 @@ def must_be_positive(cls, v): return v +class MultiStateOutputSettings(OutputSettings): + """ + Settings for MultiState simulation output settings, + writing to disk, etc... + """ + class Config: + arbitrary_types_allowed = True + + # reporter settings + output_filename = 'simulation.nc' + """Path to the trajectory storage file. Default 'simulation.nc'.""" + output_structure = 'hybrid_system.pdb' + """ + Path of the output hybrid topology structure file. This is used + to visualise and further manipulate the system. + Default 'hybrid_system.pdb'. + """ + + class SimulationSettings(SettingsBaseModel): """ Settings for simulation control, including lengths, etc... From d865fc1cdec23781e5a8800b202e632309915a86 Mon Sep 17 00:00:00 2001 From: hannahbaumann Date: Fri, 16 Feb 2024 17:52:24 +0100 Subject: [PATCH 098/118] update keys --- openfe/tests/protocols/test_rfe_tokenization.py | 2 +- openfe/tests/protocols/test_solvation_afe_tokenization.py | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/openfe/tests/protocols/test_rfe_tokenization.py b/openfe/tests/protocols/test_rfe_tokenization.py index 92081e18b..bd79aef01 100644 --- a/openfe/tests/protocols/test_rfe_tokenization.py +++ b/openfe/tests/protocols/test_rfe_tokenization.py @@ -39,7 +39,7 @@ def instance(self): class TestRelativeHybridTopologyProtocol(GufeTokenizableTestsMixin): cls = openmm_rfe.RelativeHybridTopologyProtocol - key = "RelativeHybridTopologyProtocol-8c2f6682dc7065caca485935b9da5d7b" + key = "RelativeHybridTopologyProtocol-15f565877e1c79e0a0e4fb473f3fc47a" repr = f"<{key}>" @pytest.fixture() diff --git a/openfe/tests/protocols/test_solvation_afe_tokenization.py b/openfe/tests/protocols/test_solvation_afe_tokenization.py index 436930e10..0a2dd7f77 100644 --- a/openfe/tests/protocols/test_solvation_afe_tokenization.py +++ b/openfe/tests/protocols/test_solvation_afe_tokenization.py @@ -49,7 +49,7 @@ def protocol_result(afe_solv_transformation_json): class TestAbsoluteSolvationProtocol(GufeTokenizableTestsMixin): cls = openmm_afe.AbsoluteSolvationProtocol - key = "AbsoluteSolvationProtocol-04f686419a0bf9568c0475b6317278cd" + key = "AbsoluteSolvationProtocol-929d9a7e355abe8068bdf642cfc115fd" repr = f"<{key}>" @pytest.fixture() From 7cd609332f2bcf85e01416111e42231259e3a597 Mon Sep 17 00:00:00 2001 From: richard gowers Date: Mon, 19 Feb 2024 21:30:32 +0000 Subject: [PATCH 099/118] devtools: add script to update Settings in data files --- ...d-results.py => gen_serialized_results.py} | 26 ++++++++++++++----- .../test_solvation_afe_tokenization.py | 2 +- 2 files changed, 21 insertions(+), 7 deletions(-) rename devtools/data/{gen-serialized-results.py => gen_serialized_results.py} (93%) diff --git a/devtools/data/gen-serialized-results.py b/devtools/data/gen_serialized_results.py similarity index 93% rename from devtools/data/gen-serialized-results.py rename to devtools/data/gen_serialized_results.py index e402b8af5..45546827d 100644 --- a/devtools/data/gen-serialized-results.py +++ b/devtools/data/gen_serialized_results.py @@ -76,20 +76,25 @@ def execute_and_serialize(dag, protocol, simname): json.dump(outdict, zipfile, cls=JSON_HANDLER.encoder) -def generate_md_json(smc): +def generate_md_settings(): settings = PlainMDProtocol.default_settings() settings.simulation_settings.equilibration_length_nvt = 0.01 * unit.nanosecond settings.simulation_settings.equilibration_length = 0.01 * unit.nanosecond settings.simulation_settings.production_length = 0.01 * unit.nanosecond settings.forcefield_settings.nonbonded_method = "nocutoff" - protocol = PlainMDProtocol(settings=settings) + + return settings + + +def generate_md_json(smc): + protocol = PlainMDProtocol(settings=generate_md_settings()) system = openfe.ChemicalSystem({"ligand": smc}) dag = protocol.create(stateA=system, stateB=system, mapping=None) execute_and_serialize(dag, protocol, "MDProtocol") -def generate_ahfe_json(smc): +def generate_ahfe_settings(): settings = AbsoluteSolvationProtocol.default_settings() settings.solvent_equil_simulation_settings.equilibration_length_nvt = 10 * unit.picosecond settings.solvent_equil_simulation_settings.equilibration_length = 10 * unit.picosecond @@ -114,7 +119,11 @@ def generate_ahfe_json(smc): settings.vacuum_engine_settings.compute_platform = 'CPU' settings.solvent_engine_settings.compute_platform = 'CUDA' - protocol = AbsoluteSolvationProtocol(settings=settings) + return settings + + +def generate_ahfe_json(smc): + protocol = AbsoluteSolvationProtocol(settings=generate_ahfe_settings()) sysA = openfe.ChemicalSystem( {"ligand": smc, "solvent": openfe.SolventComponent()} ) @@ -127,12 +136,17 @@ def generate_ahfe_json(smc): execute_and_serialize(dag, protocol, "AHFEProtocol") -def generate_rfe_json(smcA, smcB): +def generate_rfe_settings(): settings = RelativeHybridTopologyProtocol.default_settings() settings.simulation_settings.equilibration_length = 10 * unit.picosecond settings.simulation_settings.production_length = 250 * unit.picosecond settings.forcefield_settings.nonbonded_method = "nocutoff" - protocol = RelativeHybridTopologyProtocol(settings=settings) + + return settings + + +def generate_rfe_json(smcA, smcB): + protocol = RelativeHybridTopologyProtocol(settings=generate_rfe_settings()) a_smcB = align_mol_shape(smcB, ref_mol=smcA) mapper = KartografAtomMapper(atom_map_hydrogens=True) diff --git a/openfe/tests/protocols/test_solvation_afe_tokenization.py b/openfe/tests/protocols/test_solvation_afe_tokenization.py index 0a2dd7f77..ebaf0399f 100644 --- a/openfe/tests/protocols/test_solvation_afe_tokenization.py +++ b/openfe/tests/protocols/test_solvation_afe_tokenization.py @@ -49,7 +49,7 @@ def protocol_result(afe_solv_transformation_json): class TestAbsoluteSolvationProtocol(GufeTokenizableTestsMixin): cls = openmm_afe.AbsoluteSolvationProtocol - key = "AbsoluteSolvationProtocol-929d9a7e355abe8068bdf642cfc115fd" + key = "AbsoluteSolvationProtocol-ba5b74537c4cd1c039a603a9211c2617" repr = f"<{key}>" @pytest.fixture() From 41dc4218b2aa083c2be72cee8aa01397c5b0a573 Mon Sep 17 00:00:00 2001 From: richard gowers Date: Mon, 19 Feb 2024 21:30:42 +0000 Subject: [PATCH 100/118] tests: update data files for new Settings --- .../openmm_afe/AHFEProtocol_json_results.gz | Bin 40199 -> 43481 bytes .../data/openmm_md/MDProtocol_json_results.gz | Bin 2574 -> 2562 bytes .../openmm_rfe/RHFEProtocol_json_results.gz | Bin 343923 -> 343891 bytes 3 files changed, 0 insertions(+), 0 deletions(-) diff --git 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