Module Applied Forces

Collaboration diagram for Module Applied Forces:

Description

A brief description for Module Applied Forces.

Modules
	Accelerated weight histogram (AWH) method
	Implements the "accelerated weight histogram" sampling method.

Files
file	colvarproxy_gromacs_version.h
	Tracks the Colvars GROMACS interface version; see https://github.com/Colvars/colvars.
file	colvarproxygromacs.cpp
	Implements the Colvars GROMACS proxy class.
file	colvarproxygromacs.h
	Declares the Colvars GROMACS proxy class.
file	colvarsforceprovider.cpp
	Implements the force provider for colvars.
file	colvarsforceprovider.h
	Declares the force provider for colvars.
file	colvarsMDModule.cpp
	Implements Colvars MDModule class.
file	colvarsMDModule.h
	Declares factory structure for Colvars MDModule class.
file	colvarsMDModule_stub.cpp
	Stub implementation of ColvarsMDModule Compiled in case if Colvars is not activated with CMake.
file	colvarsoptions.h
	Declares options for Colvars. This class handles parameters set during pre-processing time.
file	colvarspreprocessor.cpp
	Implements the Colvars GROMACS proxy class during pre-processing.
file	colvarspreprocessor.h
	Declares the Colvars GROMACS proxy class during pre-processing.
file	colvarssimulationsparameters.cpp
	Implements the class holding parameters needed during simulation time.
file	colvarssimulationsparameters.h
	Declares parameters needed during simulation time.
file	colvars.cpp
	Tests for functionality of the Colvars module.
file	colvarsforceprovider.cpp
	Tests for ColvarsForceProvider class of Colvars MDModule.
file	colvarsoptions.cpp
	Tests for ColvarsOptions class of Colvars MDModule.
file	colvarspreprocessor.cpp
	Tests for ColvarsPreProcessor class for Colvars MDModule.
file	densityfitting.cpp
	Declares data structure and utilities for density fitting.
file	densityfittingamplitudelookup.cpp
	Implements amplitude lookup for density fitting.
file	densityfittingamplitudelookup.h
	Declares amplitude lookup for density fitting.
file	densityfittingforceprovider.cpp
	Implements force provider for density fitting.
file	densityfittingforceprovider.h
	Declares force provider for density fitting.
file	densityfittingoptions.cpp
	Implements force provider for density fitting.
file	densityfittingoptions.h
	Declares options for density fitting.
file	densityfittingoutputprovider.cpp
	Declares data structure for density fitting output.
file	densityfittingoutputprovider.h
	Declares output to file for density fitting.
file	densityfittingparameters.h
	Declares parameters needed to evaluate forces and energies for density fitting.
file	densityfitting.cpp
	Tests for functionality of the density fitting module.
file	densityfittingamplitudelookup.cpp
	Tests amplitude lookup for density fitting.
file	densityfittingforceprovider.cpp
	Tests amplitude lookup for density fitting.
file	densityfittingoptions.cpp
	Tests for density fitting module options.
file	electricfield.cpp
	Defines data structure and utilities for electric fields.
file	electricfield.h
	Declares module creation function for applied electric fields.
file	binary_information.cpp
	Defines functionality for printing information about the Torch support in the currently running binary.
file	nnpot.cpp
	Implements NNPot MDModule class.
file	nnpot.h
	Declares factory structure for NNPot MDModule class.
file	nnpotforceprovider.cpp
	Implements the NNPot Force Provider class.
file	nnpotforceprovider.h
	Declares the NNPot Force Provider class.
file	nnpotforceprovider_stub.cpp
	Stub implementation of the NNPot Force Provider class. Compiled in case Libtorch/NN backend is not linked.
file	nnpotmodel.h
	Declares an abstract wrapper class for a neural network model to predict energies/forces.
file	nnpotoptions.cpp
	Implements the options for NNPot MDModule class.
file	nnpotoptions.h
	Declares the options for NNPot MDModule class, set during pre-processing in the .mdp-file.
file	nnpottopologypreprocessor.cpp
	Implements NNPotTopologyPrepocessor.
file	nnpottopologypreprocessor.h
	NNPotTopologyPrepocessor class responsible for all modificatios of the topology during input pre-processing. Inherits from QMMMTopologyPreprocessor.
file	nnpot.cpp
	Tests for functionality of the NNPot MDModule.
file	nnpotforceprovider.cpp
	Tests for functionality of the NNPot ForceProvider.
file	nnpotoptions.cpp
	Tests for functionality of the NNPotOptions.
file	nnpottopologypreprocessor.cpp
	Tests for functionality of the NNPotTopologyPreprocessor. Adapted from qmmm/tests/qmmmtopologypreprocessor.cpp.
file	torchmodel.cpp
	Implements a wrapper class for a TorchScript-compiled neural network model.
file	torchmodel.h
	Declares a wrapper class for a TorchScript-compiled neural network model.
file	plumedforceprovider.cpp
	Implementation of the Plumed force provider class.
file	plumedforceprovider.h
	Declares Plumed force provider class.
file	plumedMDModule.cpp
	Implements Plumed MDModule class.
file	plumedMDModule.h
	Declares factory structure for Plumed MDModule class.
file	plumedMDModule_stub.cpp
	Stub implementation of PlumedMDModule Compiled in case if Plumed is not activated with CMake.
file	plumedOptions.cpp
	Defines options for Plumed. This class handles parameters set during pre-processing time.
file	plumedOptions.h
	Declares options for PLUMED. This class handles parameters set during pre-processing time.
file	plumed_md_test.cpp
	Tests for a simple run using Plumed MDModule.
file	plumedOptions.cpp
	Tests for PlumedOptions and PlumedOptionProvider classes of Plumed MDModule.
file	plumedTestUtils.cpp
	Tests utils for plumed tests.
file	plumedTestUtils.h
	Tests utils for plumed tests.
file	qmmm.cpp
	Implements QMMM class that implements IMDModule interface.
file	qmmm.h
	Declares factory structure for QMMM MDModule class.
file	qmmmforceprovider.cpp
	Implements force provider for QMMM.
file	qmmmforceprovider.h
	Declares force provider for QMMM.
file	qmmmforceprovider_stub.cpp
	Stub implementation of QMMMForceProvider Compiled in case if CP2K is not linked.
file	qmmminputgenerator.cpp
	Implements input generator class for CP2K QMMM.
file	qmmminputgenerator.h
	Declares input generator class for CP2K QMMM.
file	qmmmoptions.cpp
	Implements QMMMOptions class.
file	qmmmoptions.h
	Declares options for QM/MM QMMMOptions class responsible for all parameters set up during pre-processing also modificatios of topology would be done here.
file	qmmmtopologypreprocessor.cpp
	Implements QMMMTopologyPreprocessor.
file	qmmmtopologypreprocessor.h
	QMMMTopologyPrepocessor class responsible for all modificatios of the topology during input pre-processing.
file	qmmmtypes.h
	Declares structers and types needed to evaluate forces and energies for QM/MM.
file	qmmm.cpp
	Tests for functionality of the QMMM module.
file	qmmmforceprovider.cpp
	Tests for QMMMForceProvider class for QMMM MDModule.
file	qmmminputgenerator.cpp
	Tests for QMMMInputGenerator class for QMMM MDModule.
file	qmmmoptions.cpp
	Tests for QMMMOptions class of QMMM MDModule.
file	qmmmtopologypreprocessor.cpp
	Tests for QMMMInputGenerator class for QMMM MDModule.
file	electricfield.cpp
	Tests for functionality of the electric field module.