nnpotforceprovider.cpp File Reference

#include "gmxpre.h"
#include "nnpotforceprovider.h"
#include <filesystem>
#include "gromacs/domdec/localatomset.h"
#include "gromacs/gmxlib/network.h"
#include "gromacs/math/vectypes.h"
#include "gromacs/mdtypes/commrec.h"
#include "gromacs/mdtypes/enerdata.h"
#include "gromacs/mdtypes/forceoutput.h"
#include "gromacs/pbcutil/pbc.h"
#include "gromacs/utility/exceptions.h"
#include "gromacs/utility/logger.h"
#include "nnpotmodel.h"
#include "nnpotoptions.h"
#include "torchmodel.h"

Include dependency graph for nnpotforceprovider.cpp:

Description

Implements the NNPot Force Provider class.

Author

Lukas Müllender lukas.nosp@m..mue.nosp@m.llend.nosp@m.er@g.nosp@m.mail..nosp@m.com

Functions
	gmx::atomNumbers_ (params_.numAtoms_,-1)
	gmx::idxLookup_ (params_.numAtoms_,-1)
	gmx::logger_ (logger)
	gmx::cr_ (params_.cr_)

Variables
	gmx::box_ { { 0.0, 0.0, 0.0 }, { 0.0, 0.0, 0.0 }, { 0.0, 0.0, 0.0 } }