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

Comparing branches/development/src/brains/ForceManager.cpp (file contents):
Revision 1767 by gezelter, Fri Jul 6 22:01:58 2012 UTC vs.
Revision 1780 by jmarr, Mon Aug 20 18:28:22 2012 UTC

#	Line 58 \| Line 58
58		#include "primitives/Torsion.hpp"
59		#include "primitives/Inversion.hpp"
60		#include "nonbonded/NonBondedInteraction.hpp"
61	+	#include "perturbations/ElectricField.hpp"
62		#include "parallel/ForceMatrixDecomposition.hpp"
63
64		#include <cstdio>
#	Line 423 \| Line 424 \| namespace OpenMD {
424		electrostaticScale_[2] = fopts.getelectrostatic13scale();
425		electrostaticScale_[3] = fopts.getelectrostatic14scale();
426
427	+	if (info_->getSimParams()->haveElectricField()) {
428	+	ElectricField* eField = new ElectricField(info_);
429	+	perturbations_.push_back(eField);
430	+	}
431	+
432		fDecomp_->distributeInitialData();
433
434		initialized_ = true;
#	Line 904 \| Line 910 \| namespace OpenMD {
910
911
912		void ForceManager::postCalculation() {
913	+
914	+	vector<Perturbation*>::iterator pi;
915	+	for (pi = perturbations_.begin(); pi != perturbations_.end(); ++pi) {
916	+	(*pi)->applyPerturbation();
917	+	}
918	+
919		SimInfo::MoleculeIterator mi;
920		Molecule* mol;
921		Molecule::RigidBodyIterator rbIter;
#	Line 928 \| Line 940 \| namespace OpenMD {
940		curSnapshot->setStressTensor(stressTensor);
941
942		}
931	–
943		} //end namespace OpenMD

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