diff --git a/environment.yml b/environment.yml index 8ba34ebe..f05e2a63 100644 --- a/environment.yml +++ b/environment.yml @@ -1,7 +1,6 @@ name: ties20 channels: - conda-forge - - adw62 dependencies: - ambertools>=20.0, <22.0 - libgfortran diff --git a/examples/mol2_2ligands_MCL1/full_api.py b/examples/mol2_2ligands_MCL1/full_api.py index 6b99a874..9892dc86 100644 --- a/examples/mol2_2ligands_MCL1/full_api.py +++ b/examples/mol2_2ligands_MCL1/full_api.py @@ -22,8 +22,10 @@ #run ligand and complex simulations legs = ['lig', 'com'] for leg in legs: - MD('./ties20/ties-l02-l03/{}'.format(leg), fast=True) + md = MD('./ties20/ties-l02-l03/{}'.format(leg), fast=True) + md.setup() + #md.run() #run the analysis of these simulations exp_data = {'ties20': {'ties-l02-l03': [0.0, 0.0]}} -MD.analysis(exp_data, legs) +md.analysis(exp_data, legs) diff --git a/ties/md.py b/ties/md.py index c4e7b88c..2c90bad7 100644 --- a/ties/md.py +++ b/ties/md.py @@ -1,9 +1,7 @@ import os from TIES_MD import TIES, cli -from ties_analysis.ties_analysis import Analysis -from ties_analysis.config import Config - +from TIES_MD.ties_analysis import ties_analysis class MD(): def __init__(self, sim_dir, sim_name='complex', fast=False): @@ -18,7 +16,7 @@ def __init__(self, sim_dir, sim_name='complex', fast=False): self.md.reps_per_exec = 1 self.md.total_reps = 3 self.md.global_lambdas = [0.00, 0.05, 0.1, 0.3, 0.5, 0.7, 0.9, 0.95, 1.00] - self.md.sampling_per_window = md.sampling_per_window*0.5 + self.md.sampling_per_window = self.md.sampling_per_window*0.5 self.md.update_cfg() def run(self): @@ -28,10 +26,10 @@ def setup(self): self.md.setup() def analysis(self, exp_data, legs, analysis_cfg='./analysis.cfg'): - ana_cfg = Config(analysis_cfg) + ana_cfg = ties_analysis.Config(analysis_cfg) ana_cfg.simulation_legs = legs ana_cfg.exp_data = exp_data - ana = Analysis(ana_cfg) + ana = ties_analysis.Analysis(ana_cfg) ana.run()