[ViewVC] Diff of: OpenMD/trunk/src/brains/ForceManager.cpp

Comparing trunk/src/brains/ForceManager.cpp (file contents):
Revision 1923 by gezelter, Mon Aug 5 16:13:46 2013 UTC vs.
Revision 1925 by gezelter, Wed Aug 7 15:24:16 2013 UTC

#	Line 666 \| Line 666 \| namespace OpenMD {
666		DataStorage* config = &(curSnapshot->atomData);
667		DataStorage* cgConfig = &(curSnapshot->cgData);
668
669	+
670		//calculate the center of mass of cutoff group
671
672		SimInfo::MoleculeIterator mi;
#	Line 709 \| Line 710 \| namespace OpenMD {
710		RealType dVdFQ1(0.0);
711		RealType dVdFQ2(0.0);
712		potVec longRangePotential(0.0);
713	<	potVec reciprocalPotential(0.0);
713	>	RealType reciprocalPotential(0.0);
714		potVec workPot(0.0);
715		potVec exPot(0.0);
716		Vector3d eField1(0.0);
#	Line 770 \| Line 771 \| namespace OpenMD {
771		rgrpsq = d_grp.lengthSquare();
772
773		if (rgrpsq < rCutSq) {
773	–
774		if (iLoop == PAIR_LOOP) {
775		vij = 0.0;
776		fij.zero();
#	Line 827 \| Line 827 \| namespace OpenMD {
827
828		r = sqrt( *(idat.r2) );
829		idat.rij = &r;
830	<
830	>
831		if (iLoop == PREPAIR_LOOP) {
832		interactionMan_->doPrePair(idat);
833		} else {
#	Line 928 \| Line 928 \| namespace OpenMD {
928		fDecomp_->collectData();
929		if (cutoffMethod_ == EWALD_FULL) {
930		interactionMan_->doReciprocalSpaceSum(reciprocalPotential);
931	+
932	+	curSnapshot->setReciprocalPotential(reciprocalPotential);
933		}
934
935		if (info_->requiresSelfCorrection()) {
#	Line 941 \| Line 943 \| namespace OpenMD {
943		fDecomp_->collectSelfData();
944
945		longRangePotential = *(fDecomp_->getEmbeddingPotential()) +
946	<	*(fDecomp_->getPairwisePotential()) + reciprocalPotential;
946	>	*(fDecomp_->getPairwisePotential());
947
948		curSnapshot->setLongRangePotential(longRangePotential);
949

-–
+Removed lines
-+
+Added lines
-<
+Changed lines
->
+Changed lines