nnpot Directory Reference

Directory dependency graph for nnpot:

Directories
directory	tests

Files
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	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.