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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 2189 by chuckv, Wed Apr 13 20:36:45 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 < }
108 >  DUFF::~DUFF(){
109 >    destroyLJTypes();
110 >    destroyStickyTypes();
111 >  }
112   } //end namespace oopse

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