[ViewVC] Diff of: OpenMD/trunk/src/parallel/ForceDecomposition.cpp

Comparing trunk/src/parallel/ForceDecomposition.cpp (file contents):
Revision 1782 by gezelter, Wed Aug 22 02:28:28 2012 UTC vs.
Revision 1895 by gezelter, Mon Jul 1 21:09:37 2013 UTC

#	Line 35 \| Line 35
35		*
36		* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
37		* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
38	<	* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).
38	>	* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
39		* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40		* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41		*/
#	Line 55 \| Line 55 \| namespace OpenMD {
55		ff_ = info_->getForceField();
56		userChoseCutoff_ = false;
57
58	+	usePeriodicBoundaryConditions_ = info->getSimParams()->getUsePeriodicBoundaryConditions();
59	+
60		Globals* simParams_ = info_->getSimParams();
61		if (simParams_->havePrintHeatFlux()) {
62		if (simParams_->getPrintHeatFlux()) {
#	Line 97 \| Line 99 \| namespace OpenMD {
99		void ForceDecomposition::fillSelfData(SelfData &sdat, int atom1) {
100
101		sdat.atype = atypesLocal[atom1];
102	+	sdat.atid = idents[atom1];
103
104		sdat.pot = &embeddingPot;
105		sdat.excludedPot = &excludedSelfPot;
106
107	<	if (storageLayout_ & DataStorage::dslElectroFrame) {
108	<	sdat.eFrame = &(snap_->atomData.electroFrame[atom1]);
107	>	if (storageLayout_ & DataStorage::dslDipole) {
108	>	sdat.dipole = &(snap_->atomData.dipole[atom1]);
109		}
110	<
110	>
111	>	if (storageLayout_ & DataStorage::dslQuadrupole) {
112	>	sdat.quadrupole = &(snap_->atomData.quadrupole[atom1]);
113	>	}
114	>
115		if (storageLayout_ & DataStorage::dslTorque) {
116		sdat.t = &(snap_->atomData.torque[atom1]);
117		}

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