[ViewVC] Diff of: group/branches/new_design/OOPSE-3.0/src/UseTheForce/EAM.cpp

Comparing branches/new_design/OOPSE-3.0/src/UseTheForce/EAM.cpp (file contents):
Revision 1891 by tim, Wed Dec 15 21:07:48 2004 UTC vs.
Revision 1892 by tim, Thu Dec 16 17:27:47 2004 UTC

#	Line 39 \| Line 39
39		#include "io/BendTypesSectionParser.hpp"
40		#include "io/TorsionTypesSectionParser.hpp"
41		#include "UseTheForce/ForceFieldCreator.hpp"
42	<
42	>	#include "utils/simError.h"
43		namespace oopse {
44
45		EAM::EAM(){
#	Line 88 \| Line 88 \| void EAM::parse(const std::string& filename) {
88
89		}
90
91	+
92	+	double EAM::getRcutFromAtomType(AtomType* at){
93	+
94	+	if (at->isEAM()) {
95	+	GenericData* data = at->getPropertyByName("EAM");
96	+	if (data != NULL) {
97	+	EAMParamGenericData* eamData = dynamic_cast<EAMParamGenericData*>(data);
98	+
99	+	if (eamData != NULL) {
100	+
101	+	EAMParam& eamParam = eamData->getData();
102	+	return eamParam.rcut;
103	+	} else {
104	+	sprintf( painCave.errMsg,
105	+	"Can not cast GenericData to EAMParam\n");
106	+	painCave.severity = OOPSE_ERROR;
107	+	painCave.isFatal = 1;
108	+	simError();
109	+	}
110	+	} else {
111	+	sprintf( painCave.errMsg, "Can not find EAM Parameters\n");
112	+	painCave.severity = OOPSE_ERROR;
113	+	painCave.isFatal = 1;
114	+	simError();
115	+	}
116	+	} else {
117	+	return ForceField::getRcutFromAtomType(at);
118	+	}
119	+
120	+	}
121	+
122		} //end namespace oopse

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