[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 1923 by gezelter, Mon Aug 5 16:13:46 2013 UTC

#	Line 709 \| Line 709 \| namespace OpenMD {
709		RealType dVdFQ1(0.0);
710		RealType dVdFQ2(0.0);
711		potVec longRangePotential(0.0);
712	+	potVec reciprocalPotential(0.0);
713		potVec workPot(0.0);
714		potVec exPot(0.0);
715		Vector3d eField1(0.0);
#	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
933		if (info_->requiresSelfCorrection()) {
#	Line 940 \| Line 941 \| namespace OpenMD {
941		fDecomp_->collectSelfData();
942
943		longRangePotential = *(fDecomp_->getEmbeddingPotential()) +
944	<	*(fDecomp_->getPairwisePotential());
944	>	*(fDecomp_->getPairwisePotential()) + reciprocalPotential;
945
946		curSnapshot->setLongRangePotential(longRangePotential);
947
#	Line 949 \| Line 950 \| namespace OpenMD {
950
951		}
952
952	–
953		void ForceManager::postCalculation() {
954
955		vector<Perturbation*>::iterator pi;

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