# | Line 92 | Line 92 | namespace oopse { | |
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92 | nGlobalIntegrableObjects_(0), nGlobalRigidBodies_(0), | |
93 | nAtoms_(0), nBonds_(0), nBends_(0), nTorsions_(0), nRigidBodies_(0), | |
94 | nIntegrableObjects_(0), nCutoffGroups_(0), nConstraints_(0), | |
95 | < | sman_(NULL), fortranInitialized_(false), calcBoxDipole_(false) { |
95 | > | sman_(NULL), fortranInitialized_(false), calcBoxDipole_(false), |
96 | > | useAtomicVirial_(true) { |
97 | ||
98 | MoleculeStamp* molStamp; | |
99 | int nMolWithSameStamp; | |
# | Line 666 | Line 667 | namespace oopse { | |
667 | int useSF; | |
668 | int useSP; | |
669 | int useBoxDipole; | |
670 | + | |
671 | std::string myMethod; | |
672 | ||
673 | // set the useRF logical | |
# | Line 689 | Line 691 | namespace oopse { | |
691 | if (simParams_->haveAccumulateBoxDipole()) | |
692 | if (simParams_->getAccumulateBoxDipole()) | |
693 | useBoxDipole = 1; | |
694 | + | |
695 | + | useAtomicVirial_ = simParams_->getUseAtomicVirial(); |
696 | ||
697 | //loop over all of the atom types | |
698 | for (i = atomTypes.begin(); i != atomTypes.end(); ++i) { | |
# | Line 766 | Line 770 | namespace oopse { | |
770 | ||
771 | temp = useBoxDipole; | |
772 | MPI_Allreduce(&temp, &useBoxDipole, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); | |
773 | + | |
774 | + | temp = useAtomicVirial_; |
775 | + | MPI_Allreduce(&temp, &useAtomicVirial_, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
776 | ||
777 | #endif | |
778 | ||
# | Line 786 | Line 793 | namespace oopse { | |
793 | fInfo_.SIM_uses_SF = useSF; | |
794 | fInfo_.SIM_uses_SP = useSP; | |
795 | fInfo_.SIM_uses_BoxDipole = useBoxDipole; | |
796 | + | fInfo_.SIM_uses_AtomicVirial = useAtomicVirial_; |
797 | } | |
798 | ||
799 | void SimInfo::setupFortranSim() { |
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