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

Comparing trunk/src/brains/ForceManager.cpp (file contents):
Revision 1915 by gezelter, Mon Jul 29 17:55:17 2013 UTC vs.
Revision 1925 by gezelter, Wed Aug 7 15:24:16 2013 UTC

#	Line 665 \| Line 665 \| namespace OpenMD {
665		Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
666		DataStorage* config = &(curSnapshot->atomData);
667		DataStorage* cgConfig = &(curSnapshot->cgData);
668	+
669
670		//calculate the center of mass of cutoff group
671
#	Line 709 \| Line 710 \| namespace OpenMD {
710		RealType dVdFQ1(0.0);
711		RealType dVdFQ2(0.0);
712		potVec longRangePotential(0.0);
713	+	RealType reciprocalPotential(0.0);
714		potVec workPot(0.0);
715		potVec exPot(0.0);
716		Vector3d eField1(0.0);
#	Line 769 \| Line 771 \| namespace OpenMD {
771		rgrpsq = d_grp.lengthSquare();
772
773		if (rgrpsq < rCutSq) {
772	–
774		if (iLoop == PAIR_LOOP) {
775		vij = 0.0;
776		fij.zero();
#	Line 826 \| 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 926 \| Line 927 \| namespace OpenMD {
927		// collects pairwise information
928		fDecomp_->collectData();
929		if (cutoffMethod_ == EWALD_FULL) {
930	<	interactionMan_->doReciprocalSpaceSum();
930	>	interactionMan_->doReciprocalSpaceSum(reciprocalPotential);
931	>
932	>	curSnapshot->setReciprocalPotential(reciprocalPotential);
933		}
934
935		if (info_->requiresSelfCorrection()) {
#	Line 949 \| Line 952 \| namespace OpenMD {
952
953		}
954
952	–
955		void ForceManager::postCalculation() {
956
957		vector<Perturbation*>::iterator pi;

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