Gromacs  2027.0-dev-20260911-dd668767
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros Groups Pages
gmx::TorchModel Member List

This is the complete list of members for gmx::TorchModel, including all inherited members.

evaluateModel(gmx_enerdata_t *enerd, ArrayRef< RVec > forces, ArrayRef< const int32_t > indexLookup, ArrayRef< const int32_t > mmIndices, ArrayRef< const std::string > inputs, ArrayRef< RVec > positions, ArrayRef< int32_t > atomNumbers, ArrayRef< int32_t > atomPairs, ArrayRef< RVec > pairShifts, ArrayRef< RVec > positionsMM, ArrayRef< real > chargesMM, real nnpCharge, ArrayRef< const LinkFrontierAtom > linkFrontier, matrix &box, PbcType &pbcType) overridegmx::TorchModelvirtual
outputsForces() const overridegmx::TorchModelvirtual
TorchModel(const std::string &filename, NNPotEmbedding embedding, const MDLogger &logger, const MpiComm &mpiComm)gmx::TorchModel
~INNPotModel()=default (defined in gmx::INNPotModel)gmx::INNPotModelvirtual
~TorchModel() override (defined in gmx::TorchModel)gmx::TorchModel