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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 2220 by chrisfen, Thu May 5 14:47:35 2005 UTC vs.
Revision 2500 by chuckv, Wed Dec 7 23:10:53 2005 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/DirectionalAtomTypesSectionParser.hpp"
49   #include "io/AtomTypesSectionParser.hpp"
# Line 51 | Line 52
52   #include "io/MultipoleAtomTypesSectionParser.hpp"
53   #include "io/StickyAtomTypesSectionParser.hpp"
54   #include "io/StickyPowerAtomTypesSectionParser.hpp"
55 + #include "io/GayBerneAtomTypesSectionParser.hpp"
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 75 | Line 78 | namespace oopse {
78      //parsers. Make sure they are added after DirectionalAtomTypesSectionParser
79      //and AtomTypesSectionParser. The order of BondTypesSectionParser,
80      //BendTypesSectionParser and TorsionTypesSectionParser are not important.
81 +    spMan_.push_back(new OptionSectionParser(forceFieldOptions_));    
82      spMan_.push_back(new DirectionalAtomTypesSectionParser());
83      spMan_.push_back(new AtomTypesSectionParser());
84 <    spMan_.push_back(new LennardJonesAtomTypesSectionParser());
84 >    spMan_.push_back(new LennardJonesAtomTypesSectionParser(forceFieldOptions_));
85      spMan_.push_back(new ChargeAtomTypesSectionParser());
86      spMan_.push_back(new MultipoleAtomTypesSectionParser());
87      spMan_.push_back(new StickyAtomTypesSectionParser());
88      spMan_.push_back(new StickyPowerAtomTypesSectionParser());
89 +    spMan_.push_back(new GayBerneAtomTypesSectionParser());
90      spMan_.push_back(new BondTypesSectionParser());
91      spMan_.push_back(new BendTypesSectionParser());
92      spMan_.push_back(new TorsionTypesSectionParser());
# Line 107 | Line 112 | namespace oopse {
112        at->complete();
113      }
114  
115 +    int isError = 0;
116 +
117      delete ffStream;
118      
119    }
# Line 114 | Line 121 | namespace oopse {
121    DUFF::~DUFF(){
122      destroyLJTypes();
123      destroyStickyTypes();
124 +    destroyGayBerneTypes();
125    }
126   } //end namespace oopse

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