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New DynamicsOutputs: OutputDesorptionTrajectory, OutputDesorptionAngle #317

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Alexsp32 opened this issue Nov 13, 2023 · 0 comments · Fixed by #329
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New DynamicsOutputs: OutputDesorptionTrajectory, OutputDesorptionAngle #317

Alexsp32 opened this issue Nov 13, 2023 · 0 comments · Fixed by #329
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Related to NQCD/DiatomicBasics#1.

New output options for dynamics simulations.

OutputDesorptionTrajectory
To avoid outputting DynamicsVariables for an entire trajectory, save them only for time steps in which a defined fragment's (certain atom numbers) center of mass is moving away from a surface (e.g. defined by surface normal vector).

OutputDesorptionAngle
Use DynamicsVariables from a desorption event (as described above) to determine desorption angle relative to the surface normal vector.
@Alexsp32 Alexsp32 added the enhancement New feature or request label Nov 13, 2023
@Alexsp32 Alexsp32 self-assigned this Nov 13, 2023
Alexsp32 added a commit that referenced this issue Jan 5, 2024
@Alexsp32
Add Analysis submodule and diatomic molecule analysis functions.
85c0ae0 
- Added new DynamicsOutput: OutputDesorptionTrajectory #317
- Added new DynamicsOutput: OutputDesorptionAngle #317
- Created an `Analysis` submodule for common analysis functions
@Alexsp32 Alexsp32 linked a pull request Jan 5, 2024 that will close this issue
Analysis functions for diatomic molecules. #329
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Alexsp32 added a commit that referenced this issue Apr 13, 2024
@Alexsp32
Analysis functions for diatomic molecules. (#329)
12a9980 
- Added new DynamicsOutput: OutputDesorptionTrajectory #317
- Added new DynamicsOutput: OutputDesorptionAngle #317
- Created an `Analysis` submodule for common analysis functions

-  Add `Structure` submodule for common utility functions for atomic structure. 

* Add rudimentary tests for NQCDynamics.Structure

* Improved method definitions, possible efficiency gain by using views

* Add unit tests for diatomic analysis functions for desorption

* Add "Analysis" group to unit testing

* Added explanation for Structure module scope
Alexsp32 added a commit that referenced this issue Apr 15, 2024
@Alexsp32
Analysis functions for diatomic molecules. (#329)
8d58c57 
- Added new DynamicsOutput: OutputDesorptionTrajectory #317
- Added new DynamicsOutput: OutputDesorptionAngle #317
- Created an `Analysis` submodule for common analysis functions

-  Add `Structure` submodule for common utility functions for atomic structure. 

* Add rudimentary tests for NQCDynamics.Structure

* Improved method definitions, possible efficiency gain by using views

* Add unit tests for diatomic analysis functions for desorption

* Add "Analysis" group to unit testing

* Added explanation for Structure module scope
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Analysis functions for diatomic molecules. NQCD/NQCDynamics.jl
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