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

Comparing branches/development/src/nonbonded/InteractionManager.cpp (file contents):
Revision 1710 by gezelter, Fri May 18 21:44:02 2012 UTC vs.
Revision 1850 by gezelter, Wed Feb 20 15:39:39 2013 UTC

#	Line 35 \| Line 35
35		*
36		* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
37		* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
38	<	* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).
38	>	* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
39		* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40		* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41		*/
#	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 109 \| Line 111 \| namespace OpenMD {
111
112		bool vdwExplicit = false;
113		bool metExplicit = false;
114	<	bool hbExplicit = false;
114	>	// bool hbExplicit = false;
115
116		key = make_pair(atype1, atype2);
117
#	Line 302 \| Line 304 \| namespace OpenMD {
304		eam_->setCutoffRadius(rcut);
305		}
306
305	–	void InteractionManager::setSwitchingRadius(RealType rswitch) {
306	–	electrostatic_->setSwitchingRadius(rswitch);
307	–	}
308	–
307		void InteractionManager::doPrePair(InteractionData idat){
308
309		if (!initialized_) initialize();
#	Line 379 \| Line 377 \| namespace OpenMD {
377
378		RealType InteractionManager::getSuggestedCutoffRadius(int *atid) {
379		if (!initialized_) initialize();
380	<
380	>
381		AtomType* atype = typeMap_[*atid];
382
383		pair<AtomType, AtomType> key = make_pair(atype, atype);

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