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root/OpenMD/trunk/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 1024 by tim, Wed Aug 30 18:42:29 2006 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 + #include "integrators/LangevinDynamics.hpp"
55 +
56   #include "minimizers/MinimizerFactory.hpp"
57   #include "minimizers/MinimizerCreator.hpp"
58   #include "minimizers/PRCG.hpp"
# Line 57 | Line 61
61   #include "UseTheForce/EAM_FF.hpp"
62   #include "UseTheForce/ForceFieldFactory.hpp"
63   #include "UseTheForce/ForceFieldCreator.hpp"
64 + #include "UseTheForce/SHAPES_FF.hpp"
65 + #include "UseTheForce/SC_FF.hpp"
66 + #include "UseTheForce/CLAYFF.hpp"
67   #include "lattice/LatticeFactory.hpp"
68   #include "lattice/LatticeCreator.hpp"
69   #include "lattice/FCCLattice.hpp"
70  
71 + //#include "openbabel/amberformat.hpp"
72 + //#include "openbabel/fingerprintformat.hpp"
73 + //#include "openbabel/gromos96format.hpp"
74 + #include "openbabel/oopseformat.hpp"
75 + #include "openbabel/pdbformat.hpp"
76 + //#include "openbabel/povrayformat.hpp"
77 + //#include "openbabel/smilesformat.hpp"
78 + #include "openbabel/tinkerformat.hpp"
79 + #include "openbabel/xyzformat.hpp"
80 +
81 +
82   namespace oopse {
83  
84  
# Line 72 | Line 90 | namespace oopse {
90      ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<DUFF>("LJ"));
91      //in theory, EAM can also be merged
92      ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<EAM_FF>("EAM"));
93 +    //heck, that worked...  let's try merging SHAPES
94 +    ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<SHAPES_FF>("SHAPES"));
95 +    //Well if EAM worked... then Sutton-Chen should work like a CHARMM(Hopefully not).
96 +    ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<SC_FF>("SC"));
97 +    ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<CLAYFF>("CLAY"));
98    }
99  
100    void registerIntegrators() {
101      IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NVE>("NVE"));
102      IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NVT>("NVT"));
103 <    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTi>("NPTi"));
104 <    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTf>("NPTf"));
105 <    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTxyz>("NPTxyz"));
103 >    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTi>("NPTI"));
104 >    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTf>("NPTF"));
105 >    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTxyz>("NPTXYZ"));
106 >    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPAT>("NPAT"));
107 >    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPrT>("NPRT"));
108 >    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPrT>("NPGT"));
109 >    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinDynamics>("LANGEVINDYNAMICS"));
110 >    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinDynamics>("LD"));
111 >    
112 >
113    }
114  
115    void registerMinimizers() {
# Line 91 | Line 121 | namespace oopse {
121      LatticeFactory::getInstance()->registerLattice(new LatticeBuilder<FCCLattice>("FCC"));
122    }
123  
124 +  void registerOBFormats(){
125 +    //static OpenBabel::AmberPrepFormat amberFormatInstance;
126 +    //static OpenBabel::FingerprintFormat fingerprintFormatInstance;
127 +    static OpenBabel::OOPSEFormat oopseFormatInstance;    
128 +    static OpenBabel::PDBFormat pdbFormatInstance;
129 +    //static OpenBabel::PovrayFormat povaryFormatInstance;
130 +    //static OpenBabel::SMIFormat smilesFormatInstance;
131 +    static OpenBabel::TinkerFormat tinkerFormatInstance;
132 +    static OpenBabel::XYZFormat xyzFormatInstance;    
133 +  }
134 +  
135    void registerAll() {
136      registerForceFields();
137      registerIntegrators();

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