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root/group/trunk/OOPSE-2.0/src/brains/Register.cpp
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Comparing trunk/OOPSE-2.0/src/brains/Register.cpp (file contents):
Revision 2233 by tim, Thu May 19 04:28:26 2005 UTC vs.
Revision 2487 by gezelter, Mon Dec 5 22:23:57 2005 UTC

# Line 61 | Line 61
61   #include "UseTheForce/ForceFieldFactory.hpp"
62   #include "UseTheForce/ForceFieldCreator.hpp"
63   #include "UseTheForce/SHAPES_FF.hpp"
64 + #include "UseTheForce/SC_FF.hpp"
65 + #include "UseTheForce/CLAYFF.hpp"
66   #include "lattice/LatticeFactory.hpp"
67   #include "lattice/LatticeCreator.hpp"
68   #include "lattice/FCCLattice.hpp"
69  
70 + #include "openbabel/amberformat.hpp"
71 + #include "openbabel/fingerprintformat.hpp"
72 + #include "openbabel/gromos96format.hpp"
73 + #include "openbabel/oopseformat.hpp"
74 + #include "openbabel/pdbformat.hpp"
75 + #include "openbabel/povrayformat.hpp"
76 + #include "openbabel/smilesformat.hpp"
77 + #include "openbabel/tinkerformat.hpp"
78 + #include "openbabel/xyzformat.hpp"
79 +
80 +
81   namespace oopse {
82  
83  
# Line 78 | Line 91 | namespace oopse {
91      ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<EAM_FF>("EAM"));
92      //heck, that worked...  let's try merging SHAPES
93      ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<SHAPES_FF>("SHAPES"));
94 <
94 >    //Well if EAM worked... then Sutton-Chen should work like a CHARMM(Hopefully not).
95 >    ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<SC_FF>("SC"));
96 >    ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<CLAYFF>("CLAY"));
97    }
98  
99    void registerIntegrators() {
100      IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NVE>("NVE"));
101      IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NVT>("NVT"));
102 <    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTi>("NPTi"));
103 <    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTf>("NPTf"));
104 <    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTxyz>("NPTxyz"));
102 >    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTi>("NPTI"));
103 >    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTf>("NPTF"));
104 >    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTxyz>("NPTXYZ"));
105      IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPAT>("NPAT"));
106 <    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPrT>("NPrT"));
106 >    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPrT>("NPRT"));
107  
108    }
109  
# Line 101 | Line 116 | namespace oopse {
116      LatticeFactory::getInstance()->registerLattice(new LatticeBuilder<FCCLattice>("FCC"));
117    }
118  
119 +  void registerOBFormats(){
120 +    static OpenBabel::AmberPrepFormat amberFormatInstance;
121 +    static OpenBabel::FingerprintFormat fingerprintFormatInstance;
122 +    static OpenBabel::OOPSEFormat oopseFormatInstance;    
123 +    static OpenBabel::PDBFormat pdbFormatInstance;
124 +    static OpenBabel::PovrayFormat povaryFormatInstance;
125 +    static OpenBabel::SMIFormat smilesFormatInstance;
126 +    static OpenBabel::TinkerFormat tinkerFormatInstance;
127 +    static OpenBabel::XYZFormat xyzFormatInstance;    
128 +  }
129 +  
130    void registerAll() {
131      registerForceFields();
132      registerIntegrators();

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