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root/OpenMD/branches/devel_omp/src/UseTheForce/DUFF.cpp
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Comparing branches/development/src/UseTheForce/DUFF.cpp (file contents):
Revision 1467 by gezelter, Sat Jul 17 15:33:03 2010 UTC vs.
Revision 1483 by gezelter, Tue Jul 27 21:17:31 2010 UTC

# Line 42 | Line 42
42  
43   #include "UseTheForce/DUFF.hpp"
44   #include "UseTheForce/DarkSide/sticky_interface.h"
45 – #include "UseTheForce/DarkSide/gb_interface.h"
45   #include "UseTheForce/ForceFieldFactory.hpp"
46   #include "io/BaseAtomTypesSectionParser.hpp"
47   #include "io/DirectionalAtomTypesSectionParser.hpp"
# Line 85 | Line 84 | namespace OpenMD {
84  
85    void DUFF::parse(const std::string& filename) {
86      ifstrstream* ffStream;
88 –    bool hasGBtypes;
87  
88      ffStream = openForceFieldFile(filename);
89  
# Line 115 | Line 113 | namespace OpenMD {
113        at->complete();
114      }
115  
118 –    hasGBtypes = false;
119 –    for (at = atomTypeCont_.beginType(i); at != NULL;
120 –         at = atomTypeCont_.nextType(i)) {
121 –      if (at->isGayBerne())
122 –        hasGBtypes = true;
123 –    }
124 –    
116      int isError = 0;
117  
127 –    if (hasGBtypes) {
128 –      completeGBFF(&isError);
129 –    }
130 –
118      delete ffStream;
132 –    
119    }
120  
121    DUFF::~DUFF(){
122      destroyStickyTypes();
137 –    destroyGayBerneTypes();
123    }
124   } //end namespace OpenMD

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