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);
}
