gmx::INNPotModel Class Reference

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

Inheritance diagram for gmx::INNPotModel:

Description

NNPot Module.

Abstract class for a neural network potential model. Inherit from this class to implement a specific neural network backend/framework. Refer to torchmodel.h for an example implementation.

Public Member Functions
virtual void	evaluateModel (gmx_enerdata_t *, ArrayRef< RVec >, ArrayRef< const int >, ArrayRef< const std::string >, ArrayRef< RVec >, ArrayRef< int >, ArrayRef< const LinkFrontierAtom >, matrix *, PbcType *)=0
	Evaluate NN model. More...
virtual void	setComm (const MpiComm &)=0
	set communication object for possible communication of input/output data between ranks
virtual bool	outputsForces () const =0
	helper function to check if model outputs forces

Member Function Documentation

virtual void gmx::INNPotModel::evaluateModel ( gmx_enerdata_t *  , ArrayRef< RVec >  , ArrayRef< const int >  , ArrayRef< const std::string >  , ArrayRef< RVec >  , ArrayRef< int >  , ArrayRef< const LinkFrontierAtom >  , matrix *  , PbcType *    )

pure virtual

Evaluate NN model.

Includes the preparation of inputs, calling inference of the model, and retrieval of outputs. Currently supported inputs:

• atom positions (ArrayRef<RVec>): atomic positions
• atom numbers (ArrayRef<int>): atomic numbers
• box (matrix): simulation box vectors
• pbc type (PbcType): boolean flags for periodic boundary conditions in x, y, z

Implemented in gmx::TorchModel.

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

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