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

Comparing branches/development/src/nonbonded/EAM.cpp (file contents):
Revision 1502 by gezelter, Sat Oct 2 19:53:32 2010 UTC vs.
Revision 1536 by gezelter, Wed Jan 5 14:49:05 2011 UTC

#	Line 347 \| Line 347 \| namespace OpenMD {
347		return;
348		}
349
350	<	void EAM::calcDensity(DensityData ddat) {
350	>	void EAM::calcDensity(DensityData &ddat) {
351
352		if (!initialized_) initialize();
353
#	Line 363 \| Line 363 \| namespace OpenMD {
363		return;
364		}
365
366	<	void EAM::calcFunctional(FunctionalData fdat) {
366	>	void EAM::calcFunctional(FunctionalData &fdat) {
367
368		if (!initialized_) initialize();
369
#	Line 377 \| Line 377 \| namespace OpenMD {
377		}
378
379
380	<	void EAM::calcForce(InteractionData idat) {
380	>	void EAM::calcForce(InteractionData &idat) {
381
382		if (!initialized_) initialize();
383
#	Line 478 \| Line 478 \| namespace OpenMD {
478		idat.fshift1 = data1.F->getValueAt( idat.rho1 - rhb );
479		idat.fshift2 = data1.F->getValueAt( idat.rho2 - rha );
480
481	<	idat.pot += phab;
481	>	idat.pot[3] += phab;
482
483	<	idat.vpair += phab;
483	>	idat.vpair[3] += phab;
484		}
485
486		return;
487
488		}
489	+
490	+	RealType EAM::getSuggestedCutoffRadius(AtomType* at1, AtomType* at2) {
491	+	if (!initialized_) initialize();
492	+
493	+	RealType cut = 0.0;
494	+
495	+	map<AtomType*, EAMAtomData>::iterator it;
496	+
497	+	it = EAMMap.find(at1);
498	+	if (it != EAMMap.end()) {
499	+	EAMAtomData data1 = (*it).second;
500	+	cut = data1.rcut;
501	+	}
502	+
503	+	it = EAMMap.find(at2);
504	+	if (it != EAMMap.end()) {
505	+	EAMAtomData data2 = (*it).second;
506	+	if (data2.rcut > cut)
507	+	cut = data2.rcut;
508	+	}
509	+
510	+	return cut;
511	+	}
512		}
513

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