gmx::NNPotParameters Struct Reference

#include <gromacs/applied_forces/nnpot/nnpotoptions.h>

Description

Data structure to store NNPot input parameters

Public Member Functions
bool	modelNeedsInput (const std::string &input) const

Public Attributes
bool	active_ = false
	indicates whether NN Potential is active (default false)
std::string	modelFileName_ = "model.pt"
	stores file name of NNPot model
bool	providesForces_ = false
	indicates whether NNPot provides forces
std::string	inputGroup_ = "System"
	stores atom group name for neural network input (default whole System)
std::vector< Index >	inpIndices_
	Indices of the atoms that are part of the NN input region (default whole System)
std::unique_ptr< LocalAtomSet >	inpAtoms_
	Local set of atoms that are part of the NN input region.
std::vector< Index >	mmIndices_
	Indices of the atoms that are part of the MM region (default no MM atoms)
std::unique_ptr< LocalAtomSet >	mmAtoms_
	Local set of atoms that are part of the MM region.
std::vector< std::string >	modelInput_ { "", "", "", "" }
	User defined input to NN model (4 options as of now)
std::unique_ptr< PbcType >	pbcType_
	stores pbc type used by the simulation
t_atoms	atoms_
	stores all (global) atom info
int	numAtoms_
const t_commrec *	cr_ = nullptr
	stores communication record

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The documentation for this struct was generated from the following file:

• src/gromacs/applied_forces/nnpot/nnpotoptions.h