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

Comparing branches/development/src/brains/ForceManager.cpp (file contents):
Revision 1612 by gezelter, Fri Aug 12 19:59:56 2011 UTC vs.
Revision 1613 by gezelter, Thu Aug 18 20:18:19 2011 UTC

#	Line 108 \| Line 108 \| namespace OpenMD {
108
109		Globals* simParams_ = info_->getSimParams();
110		ForceFieldOptions& forceFieldOptions_ = forceField_->getForceFieldOptions();
111	+	int mdFileVersion;
112
113	+	if (simParams_->haveMDfileVersion())
114	+	mdFileVersion = simParams_->getMDfileVersion();
115	+	else
116	+	mdFileVersion = 0;
117	+
118	+
119		if (simParams_->haveCutoffRadius()) {
120		rCut_ = simParams_->getCutoffRadius();
121		} else {
#	Line 593 \| Line 600 \| namespace OpenMD {
600		cuts = fDecomp_->getGroupCutoffs(cg1, cg2);
601
602		d_grp = fDecomp_->getIntergroupVector(cg1, cg2);
603	+
604		curSnapshot->wrapVector(d_grp);
605		rgrpsq = d_grp.lengthSquare();
598	–
606		rCutSq = cuts.second;
607
608		if (rgrpsq < rCutSq) {
#	Line 610 \| Line 617 \| namespace OpenMD {
617
618		atomListRow = fDecomp_->getAtomsInGroupRow(cg1);
619		atomListColumn = fDecomp_->getAtomsInGroupColumn(cg2);
620	+
621
622		for (vector<int>::iterator ia = atomListRow.begin();
623		ia != atomListRow.end(); ++ia) {
#	Line 705 \| Line 713 \| namespace OpenMD {
713		}
714		}
715		}
716	<	//if (!SIM_uses_AtomicVirial) {
716	>	//if (!info_->usesAtomicVirial()) {
717		// tau -= outProduct(d_grp, fij);
718		//}
719		}
#	Line 726 \| Line 734 \| namespace OpenMD {
734
735		}
736		}
729	–
737		}
738
739		fDecomp_->collectData();

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