void ComputeNonbondedUtil::submitReductionData(BigReal *data, SubmitReduction *reduction) { reduction->item(REDUCTION_EXCLUSION_CHECKSUM) += data[exclChecksumIndex]; reduction->item(REDUCTION_PAIRLIST_WARNINGS) += data[pairlistWarningIndex]; reduction->item(REDUCTION_ELECT_ENERGY) += data[electEnergyIndex]; reduction->item(REDUCTION_ELECT_ENERGY_SLOW) += data[fullElectEnergyIndex]; reduction->item(REDUCTION_LJ_ENERGY) += data[vdwEnergyIndex]; // Ported by JLai reduction->item(REDUCTION_GO_NATIVE_ENERGY) += data[goNativeEnergyIndex]; reduction->item(REDUCTION_GO_NONNATIVE_ENERGY) += data[goNonnativeEnergyIndex]; // End of port -- JLai //fepb reduction->item(REDUCTION_ELECT_ENERGY_F) += data[electEnergyIndex_s]; reduction->item(REDUCTION_ELECT_ENERGY_SLOW_F) += data[fullElectEnergyIndex_s]; reduction->item(REDUCTION_LJ_ENERGY_F) += data[vdwEnergyIndex_s]; reduction->item(REDUCTION_ELECT_ENERGY_TI_1) += data[electEnergyIndex_ti_1]; reduction->item(REDUCTION_ELECT_ENERGY_SLOW_TI_1) += data[fullElectEnergyIndex_ti_1]; reduction->item(REDUCTION_LJ_ENERGY_TI_1) += data[vdwEnergyIndex_ti_1]; reduction->item(REDUCTION_ELECT_ENERGY_TI_2) += data[electEnergyIndex_ti_2]; reduction->item(REDUCTION_ELECT_ENERGY_SLOW_TI_2) += data[fullElectEnergyIndex_ti_2]; reduction->item(REDUCTION_LJ_ENERGY_TI_2) += data[vdwEnergyIndex_ti_2]; //fepe ADD_TENSOR(reduction,REDUCTION_VIRIAL_NBOND,data,virialIndex); ADD_TENSOR(reduction,REDUCTION_VIRIAL_SLOW,data,fullElectVirialIndex); ADD_VECTOR(reduction,REDUCTION_PAIR_VDW_FORCE,data,pairVDWForceIndex); ADD_VECTOR(reduction,REDUCTION_PAIR_ELECT_FORCE,data,pairElectForceIndex); reduction->item(REDUCTION_COMPUTE_CHECKSUM) += 1.; }
void ImproperElem::submitReductionData(BigReal *data, SubmitReduction *reduction) { reduction->item(REDUCTION_IMPROPER_ENERGY) += data[improperEnergyIndex]; ADD_TENSOR(reduction,REDUCTION_VIRIAL_NORMAL,data,virialIndex); }
void BondElem::submitReductionData(BigReal *data, SubmitReduction *reduction) { reduction->item(REDUCTION_BOND_ENERGY) += data[bondEnergyIndex]; ADD_TENSOR(reduction,REDUCTION_VIRIAL_NORMAL,data,virialIndex); }