[ViewVC] Diff of: OpenMD/trunk/src/nonbonded/InteractionManager.cpp

Comparing:
branches/development/src/nonbonded/InteractionManager.cpp (file contents), Revision 1665 by gezelter, Tue Nov 22 20:38:56 2011 UTC vs.
trunk/src/nonbonded/InteractionManager.cpp (file contents), Revision 1793 by gezelter, Fri Aug 31 21:16:10 2012 UTC

#	Line 60 \| Line 60 \| namespace OpenMD {
60		}
61
62		void InteractionManager::initialize() {
63	<
63	>
64	>	if (initialized_) return;
65	>
66		ForceField* forceField_ = info_->getForceField();
67
68		lj_->setForceField(forceField_);
#	Line 85 \| Line 87 \| namespace OpenMD {
87		atype1 = atomTypes->nextType(i1)) {
88
89		// add it to the map:
88	–	AtomTypeProperties atp = atype1->getATP();
90
91		pair<map<int,AtomType*>::iterator,bool> ret;
92	<	ret = typeMap_.insert( pair<int, AtomType*>(atp.ident, atype1) );
92	>	ret = typeMap_.insert( pair<int, AtomType*>(atype1->getIdent(), atype1) );
93		if (ret.second == false) {
94		sprintf( painCave.errMsg,
95		"InteractionManager already had a previous entry with ident %d\n",
96	<	atp.ident);
96	>	atype1->getIdent());
97		painCave.severity = OPENMD_INFO;
98		painCave.isFatal = 0;
99		simError();
#	Line 110 \| Line 111 \| namespace OpenMD {
111
112		bool vdwExplicit = false;
113		bool metExplicit = false;
113	–	bool hbExplicit = false;
114
115		key = make_pair(atype1, atype2);
116
#	Line 380 \| Line 380 \| namespace OpenMD {
380
381		RealType InteractionManager::getSuggestedCutoffRadius(int *atid) {
382		if (!initialized_) initialize();
383	<
383	>
384		AtomType* atype = typeMap_[*atid];
385
386		pair<AtomType, AtomType> key = make_pair(atype, atype);

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