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root/OpenMD/trunk/src/UseTheForce/DUFF.cpp
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Comparing trunk/src/UseTheForce/DUFF.cpp (file contents):
Revision 802 by chuckv, Thu Dec 8 15:38:49 2005 UTC vs.
Revision 1275 by cli2, Fri Jul 4 20:54:29 2008 UTC

# Line 45 | Line 45
45   #include "UseTheForce/DarkSide/sticky_interface.h"
46   #include "UseTheForce/DarkSide/gb_interface.h"
47   #include "UseTheForce/ForceFieldFactory.hpp"
48 + #include "io/BaseAtomTypesSectionParser.hpp"
49   #include "io/DirectionalAtomTypesSectionParser.hpp"
50 + #include "io/BaseAtomTypesSectionParser.hpp"
51   #include "io/AtomTypesSectionParser.hpp"
52 + #include "io/BaseAtomTypesSectionParser.hpp"
53   #include "io/LennardJonesAtomTypesSectionParser.hpp"
54   #include "io/ChargeAtomTypesSectionParser.hpp"
55   #include "io/MultipoleAtomTypesSectionParser.hpp"
# Line 81 | Line 84 | namespace oopse {
84      //BendTypesSectionParser and TorsionTypesSectionParser are not important.
85      spMan_.push_back(new OptionSectionParser(forceFieldOptions_));    
86      spMan_.push_back(new DirectionalAtomTypesSectionParser(forceFieldOptions_));
87 +    spMan_.push_back(new BaseAtomTypesSectionParser());
88      spMan_.push_back(new AtomTypesSectionParser());
89      spMan_.push_back(new LennardJonesAtomTypesSectionParser(forceFieldOptions_));
90      spMan_.push_back(new ChargeAtomTypesSectionParser(forceFieldOptions_));
# Line 96 | Line 100 | namespace oopse {
100  
101    void DUFF::parse(const std::string& filename) {
102      ifstrstream* ffStream;
103 +    bool hasGBtypes;
104 +
105      ffStream = openForceFieldFile(filename);
106  
107      spMan_.parse(*ffStream, *this);
# Line 113 | Line 119 | namespace oopse {
119        at->complete();
120      }
121  
122 +    hasGBtypes = false;
123 +    for (at = atomTypeCont_.beginType(i); at != NULL;
124 +         at = atomTypeCont_.nextType(i)) {
125 +      if (at->isGayBerne())
126 +        hasGBtypes = true;
127 +    }
128 +    
129      int isError = 0;
130  
131 +    if (hasGBtypes) {
132 +      completeGBFF(&isError);
133 +    }
134 +
135      delete ffStream;
136      
137    }

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