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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 2448 by tim, Wed Nov 16 23:10:02 2005 UTC vs.
Revision 2787 by gezelter, Mon Jun 5 18:24:45 2006 UTC

# Line 67 | Line 67 | namespace oopse {
67      setForceFieldFileName("DUFF2.frc");
68  
69      //The order of adding section parsers is important.
70 +    //OptionSectionParser must come first to set options for other parsers
71      //DirectionalAtomTypesSectionParser should be added before
72      //AtomTypesSectionParser, and these two section parsers will actually
73      //create "real" AtomTypes (AtomTypesSectionParser will create AtomType and
# Line 79 | Line 80 | namespace oopse {
80      //and AtomTypesSectionParser. The order of BondTypesSectionParser,
81      //BendTypesSectionParser and TorsionTypesSectionParser are not important.
82      spMan_.push_back(new OptionSectionParser(forceFieldOptions_));    
83 <    spMan_.push_back(new DirectionalAtomTypesSectionParser());
83 >    spMan_.push_back(new DirectionalAtomTypesSectionParser(forceFieldOptions_));
84      spMan_.push_back(new AtomTypesSectionParser());
85 <    spMan_.push_back(new LennardJonesAtomTypesSectionParser());
86 <    spMan_.push_back(new ChargeAtomTypesSectionParser());
87 <    spMan_.push_back(new MultipoleAtomTypesSectionParser());
88 <    spMan_.push_back(new StickyAtomTypesSectionParser());
89 <    spMan_.push_back(new StickyPowerAtomTypesSectionParser());
90 <    spMan_.push_back(new GayBerneAtomTypesSectionParser());
91 <    spMan_.push_back(new BondTypesSectionParser());
92 <    spMan_.push_back(new BendTypesSectionParser());
93 <    spMan_.push_back(new TorsionTypesSectionParser());
85 >    spMan_.push_back(new LennardJonesAtomTypesSectionParser(forceFieldOptions_));
86 >    spMan_.push_back(new ChargeAtomTypesSectionParser(forceFieldOptions_));
87 >    spMan_.push_back(new MultipoleAtomTypesSectionParser(forceFieldOptions_));
88 >    spMan_.push_back(new StickyAtomTypesSectionParser(forceFieldOptions_));
89 >    spMan_.push_back(new StickyPowerAtomTypesSectionParser(forceFieldOptions_));
90 >    spMan_.push_back(new GayBerneAtomTypesSectionParser(forceFieldOptions_));
91 >    spMan_.push_back(new BondTypesSectionParser(forceFieldOptions_));
92 >    spMan_.push_back(new BendTypesSectionParser(forceFieldOptions_));
93 >    spMan_.push_back(new TorsionTypesSectionParser(forceFieldOptions_));
94      
95    }
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 112 | 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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