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root/OpenMD/branches/development/src/brains/Register.cpp
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Comparing trunk/src/brains/Register.cpp (file contents):
Revision 507 by gezelter, Fri Apr 15 22:04:00 2005 UTC vs.
Revision 744 by tim, Wed Nov 16 21:20:11 2005 UTC

# Line 49 | Line 49
49   #include "integrators/NPTi.hpp"
50   #include "integrators/NPTf.hpp"
51   #include "integrators/NPTxyz.hpp"
52 + #include "integrators/NPAT.hpp"
53 + #include "integrators/NPrT.hpp"
54 +
55   #include "minimizers/MinimizerFactory.hpp"
56   #include "minimizers/MinimizerCreator.hpp"
57   #include "minimizers/PRCG.hpp"
# Line 57 | Line 60
60   #include "UseTheForce/EAM_FF.hpp"
61   #include "UseTheForce/ForceFieldFactory.hpp"
62   #include "UseTheForce/ForceFieldCreator.hpp"
63 + #include "UseTheForce/SHAPES_FF.hpp"
64 + #include "UseTheForce/SC_FF.hpp"
65   #include "lattice/LatticeFactory.hpp"
66   #include "lattice/LatticeCreator.hpp"
67   #include "lattice/FCCLattice.hpp"
68  
69 + #include "openbabel/amberformat.hpp"
70 + #include "openbabel/fingerprintformat.hpp"
71 + #include "openbabel/gromos96format.hpp"
72 + #include "openbabel/oopseformat.hpp"
73 + #include "openbabel/pdbformat.hpp"
74 + #include "openbabel/povrayformat.hpp"
75 + #include "openbabel/smilesformat.hpp"
76 + #include "openbabel/tinkerformat.hpp"
77 + #include "openbabel/xyzformat.hpp"
78 +
79 +
80   namespace oopse {
81  
82  
# Line 72 | Line 88 | namespace oopse {
88      ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<DUFF>("LJ"));
89      //in theory, EAM can also be merged
90      ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<EAM_FF>("EAM"));
91 +    //heck, that worked...  let's try merging SHAPES
92 +    ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<SHAPES_FF>("SHAPES"));
93 +    //Well if EAM worked... then Sutton-Chen should work like a CHARMM(Hopefully not).
94 +    ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<SC_FF>("SC"));
95    }
96  
97    void registerIntegrators() {
98      IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NVE>("NVE"));
99      IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NVT>("NVT"));
100 <    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTi>("NPTi"));
101 <    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTf>("NPTf"));
102 <    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTxyz>("NPTxyz"));
100 >    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTi>("NPTI"));
101 >    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTf>("NPTF"));
102 >    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTxyz>("NPTXYZ"));
103 >    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPAT>("NPAT"));
104 >    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPrT>("NPRT"));
105 >
106    }
107  
108    void registerMinimizers() {
# Line 91 | Line 114 | namespace oopse {
114      LatticeFactory::getInstance()->registerLattice(new LatticeBuilder<FCCLattice>("FCC"));
115    }
116  
117 +  void registerOBFormats(){
118 +    static OpenBabel::AmberPrepFormat amberFormatInstance;
119 +    static OpenBabel::FingerprintFormat fingerprintFormatInstance;
120 +    static OpenBabel::OOPSEFormat oopseFormatInstance;    
121 +    static OpenBabel::PDBFormat pdbFormatInstance;
122 +    static OpenBabel::PovrayFormat povaryFormatInstance;
123 +    static OpenBabel::SMIFormat smilesFormatInstance;
124 +    static OpenBabel::TinkerFormat tinkerFormatInstance;
125 +    static OpenBabel::XYZFormat xyzFormatInstance;    
126 +  }
127 +  
128    void registerAll() {
129      registerForceFields();
130      registerIntegrators();

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