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root/OpenMD/trunk/src/UseTheForce/DUFF.cpp
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Comparing trunk/src/UseTheForce/DUFF.cpp (file contents):
Revision 532 by chrisfen, Tue May 17 22:35:01 2005 UTC vs.
Revision 1269 by gezelter, Tue Jul 1 13:28:23 2008 UTC

# Line 43 | Line 43
43   #include "UseTheForce/DUFF.hpp"
44   #include "UseTheForce/DarkSide/lj_interface.h"
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/AtomTypesSectionParser.hpp"
51   #include "io/LennardJonesAtomTypesSectionParser.hpp"
# Line 55 | Line 57
57   #include "io/BondTypesSectionParser.hpp"
58   #include "io/BendTypesSectionParser.hpp"
59   #include "io/TorsionTypesSectionParser.hpp"
60 + #include "io/OptionSectionParser.hpp"
61   #include "UseTheForce/ForceFieldCreator.hpp"
62  
63   namespace oopse {
# Line 65 | Line 68 | namespace oopse {
68      setForceFieldFileName("DUFF2.frc");
69  
70      //The order of adding section parsers is important.
71 +    //OptionSectionParser must come first to set options for other parsers
72      //DirectionalAtomTypesSectionParser should be added before
73      //AtomTypesSectionParser, and these two section parsers will actually
74      //create "real" AtomTypes (AtomTypesSectionParser will create AtomType and
# Line 76 | Line 80 | namespace oopse {
80      //parsers. Make sure they are added after DirectionalAtomTypesSectionParser
81      //and AtomTypesSectionParser. The order of BondTypesSectionParser,
82      //BendTypesSectionParser and TorsionTypesSectionParser are not important.
83 <    spMan_.push_back(new DirectionalAtomTypesSectionParser());
83 >    spMan_.push_back(new OptionSectionParser(forceFieldOptions_));    
84 >    spMan_.push_back(new DirectionalAtomTypesSectionParser(forceFieldOptions_));
85 >    spMan_.push_back(new BaseAtomTypesSectionParser());
86      spMan_.push_back(new AtomTypesSectionParser());
87 <    spMan_.push_back(new LennardJonesAtomTypesSectionParser());
88 <    spMan_.push_back(new ChargeAtomTypesSectionParser());
89 <    spMan_.push_back(new MultipoleAtomTypesSectionParser());
90 <    spMan_.push_back(new StickyAtomTypesSectionParser());
91 <    spMan_.push_back(new StickyPowerAtomTypesSectionParser());
92 <    spMan_.push_back(new GayBerneAtomTypesSectionParser());
93 <    spMan_.push_back(new BondTypesSectionParser());
94 <    spMan_.push_back(new BendTypesSectionParser());
95 <    spMan_.push_back(new TorsionTypesSectionParser());
87 >    spMan_.push_back(new LennardJonesAtomTypesSectionParser(forceFieldOptions_));
88 >    spMan_.push_back(new ChargeAtomTypesSectionParser(forceFieldOptions_));
89 >    spMan_.push_back(new MultipoleAtomTypesSectionParser(forceFieldOptions_));
90 >    spMan_.push_back(new StickyAtomTypesSectionParser(forceFieldOptions_));
91 >    spMan_.push_back(new StickyPowerAtomTypesSectionParser(forceFieldOptions_));
92 >    spMan_.push_back(new GayBerneAtomTypesSectionParser(forceFieldOptions_));
93 >    spMan_.push_back(new BondTypesSectionParser(forceFieldOptions_));
94 >    spMan_.push_back(new BendTypesSectionParser(forceFieldOptions_));
95 >    spMan_.push_back(new TorsionTypesSectionParser(forceFieldOptions_));
96      
97    }
98  
99    void DUFF::parse(const std::string& filename) {
100      ifstrstream* ffStream;
101 +    bool hasGBtypes;
102 +
103      ffStream = openForceFieldFile(filename);
104  
105      spMan_.parse(*ffStream, *this);
# Line 109 | Line 117 | namespace oopse {
117        at->complete();
118      }
119  
120 +    hasGBtypes = false;
121 +    for (at = atomTypeCont_.beginType(i); at != NULL;
122 +         at = atomTypeCont_.nextType(i)) {
123 +      if (at->isGayBerne())
124 +        hasGBtypes = true;
125 +    }
126 +    
127 +    int isError = 0;
128 +
129 +    if (hasGBtypes) {
130 +      completeGBFF(&isError);
131 +    }
132 +
133      delete ffStream;
134      
135    }
# Line 116 | Line 137 | namespace oopse {
137    DUFF::~DUFF(){
138      destroyLJTypes();
139      destroyStickyTypes();
140 +    destroyGayBerneTypes();
141    }
142   } //end namespace oopse

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