[ViewVC] Diff of: group/trunk/OOPSE-4/src/UseTheForce/DUFF.cpp

Comparing trunk/OOPSE-4/src/UseTheForce/DUFF.cpp (file contents):
Revision 2109 by tim, Thu Mar 10 20:28:17 2005 UTC vs.
Revision 2204 by gezelter, Fri Apr 15 22:04:00 2005 UTC

#	Line 57 \| Line 57 \| DUFF::DUFF(){
57
58		namespace oopse {
59
60	<	DUFF::DUFF(){
60	>	DUFF::DUFF(){
61
62		//set default force field filename
63		setForceFieldFileName("DUFF2.frc");
#	Line 82 \| Line 82 \| DUFF::DUFF(){
82		spMan_.push_back(new BendTypesSectionParser());
83		spMan_.push_back(new TorsionTypesSectionParser());
84
85	<	}
85	>	}
86
87	<	void DUFF::parse(const std::string& filename) {
87	>	void DUFF::parse(const std::string& filename) {
88		ifstrstream* ffStream;
89		ffStream = openForceFieldFile(filename);
90
#	Line 94 \| Line 94 \| void DUFF::parse(const std::string& filename) {
94		AtomType* at;
95
96		for (at = atomTypeCont_.beginType(i); at != NULL; at = atomTypeCont_.nextType(i)) {
97	<	at->makeFortranAtomType();
97	>	at->makeFortranAtomType();
98		}
99
100		for (at = atomTypeCont_.beginType(i); at != NULL; at = atomTypeCont_.nextType(i)) {
101	<	at->complete();
101	>	at->complete();
102		}
103
104		delete ffStream;
105
106	<	}
106	>	}
107
108	+	DUFF::~DUFF(){
109	+	destroyLJTypes();
110	+	destroyStickyTypes();
111	+	}
112		} //end namespace oopse

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