StatePropagatorData(int numAtoms, FILE *fplog, const t_commrec *cr, t_state *globalState, int nstxout, int nstvout, int nstfout, int nstxout_compressed, bool useGPU, FreeEnergyPerturbationElement *freeEnergyPerturbationElement, const TopologyHolder *topologyHolder, bool canMoleculesBeDistributedOverPBC, bool writeFinalConfiguration, std::string finalConfigurationFilename, const t_inputrec *inputrec, const t_mdatoms *mdatoms) | gmx::StatePropagatorData | |