[ViewVC] Diff of: OpenMD/branches/devel_omp/src/UseTheForce/DUFF.cpp

Comparing branches/development/src/UseTheForce/DUFF.cpp (file contents):
Revision 1465 by chuckv, Fri Jul 9 23:08:25 2010 UTC vs.
Revision 1532 by gezelter, Wed Dec 29 19:59:21 2010 UTC

#	Line 41 \| Line 41
41
42
43		#include "UseTheForce/DUFF.hpp"
44	–	#include "UseTheForce/DarkSide/lj_interface.h"
45	–	#include "UseTheForce/DarkSide/sticky_interface.h"
46	–	#include "UseTheForce/DarkSide/gb_interface.h"
44		#include "UseTheForce/ForceFieldFactory.hpp"
45		#include "io/BaseAtomTypesSectionParser.hpp"
46		#include "io/DirectionalAtomTypesSectionParser.hpp"
#	Line 86 \| Line 83 \| namespace OpenMD {
83
84		void DUFF::parse(const std::string& filename) {
85		ifstrstream* ffStream;
89	–	bool hasGBtypes;
86
87		ffStream = openForceFieldFile(filename);
88
#	Line 108 \| Line 104 \| namespace OpenMD {
104
105		}
106		}
111	–	at->makeFortranAtomType();
107		}
108
114	–	for (at = atomTypeCont_.beginType(i); at != NULL;
115	–	at = atomTypeCont_.nextType(i)) {
116	–	at->complete();
117	–	}
118	–
119	–	hasGBtypes = false;
120	–	for (at = atomTypeCont_.beginType(i); at != NULL;
121	–	at = atomTypeCont_.nextType(i)) {
122	–	if (at->isGayBerne())
123	–	hasGBtypes = true;
124	–	}
125	–
126	–	int isError = 0;
127	–
128	–	if (hasGBtypes) {
129	–	completeGBFF(&isError);
130	–	}
131	–
109		delete ffStream;
133	–
110		}
111
136	–	DUFF::~DUFF(){
137	–	destroyLJTypes();
138	–	destroyStickyTypes();
139	–	destroyGayBerneTypes();
140	–	}
112		} //end namespace OpenMD

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