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root/group/trunk/OOPSE-4/src/UseTheForce/DUFF.cpp
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Comparing trunk/OOPSE-4/src/UseTheForce/DUFF.cpp (file contents):
Revision 2501 by chuckv, Thu Dec 8 15:38:49 2005 UTC vs.
Revision 2787 by gezelter, Mon Jun 5 18:24:45 2006 UTC

# Line 96 | Line 96 | namespace oopse {
96  
97    void DUFF::parse(const std::string& filename) {
98      ifstrstream* ffStream;
99 +    bool hasGBtypes;
100 +
101      ffStream = openForceFieldFile(filename);
102  
103      spMan_.parse(*ffStream, *this);
# Line 113 | Line 115 | namespace oopse {
115        at->complete();
116      }
117  
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 +    
125      int isError = 0;
126  
127 +    if (hasGBtypes) {
128 +      completeGBFF(&isError);
129 +    }
130 +
131      delete ffStream;
132      
133    }

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