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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 2367 by kdaily, Fri Oct 14 15:44:37 2005 UTC vs.
Revision 2501 by chuckv, Thu Dec 8 15:38:49 2005 UTC

# Line 56 | Line 56
56   #include "io/BondTypesSectionParser.hpp"
57   #include "io/BendTypesSectionParser.hpp"
58   #include "io/TorsionTypesSectionParser.hpp"
59 + #include "io/OptionSectionParser.hpp"
60   #include "UseTheForce/ForceFieldCreator.hpp"
61  
62   namespace oopse {
# Line 66 | 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 77 | Line 79 | namespace oopse {
79      //parsers. Make sure they are added after DirectionalAtomTypesSectionParser
80      //and AtomTypesSectionParser. The order of BondTypesSectionParser,
81      //BendTypesSectionParser and TorsionTypesSectionParser are not important.
82 <    spMan_.push_back(new DirectionalAtomTypesSectionParser());
82 >    spMan_.push_back(new OptionSectionParser(forceFieldOptions_));    
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  
# Line 111 | Line 114 | namespace oopse {
114      }
115  
116      int isError = 0;
114 –    completeGayBerneFF(&isError);
117  
118      delete ffStream;
119      

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