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root/OpenMD/trunk/src/brains/Register.cpp
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Comparing trunk/src/brains/Register.cpp (file contents):
Revision 1024 by tim, Wed Aug 30 18:42:29 2006 UTC vs.
Revision 1297 by skuang, Fri Sep 26 18:54:04 2008 UTC

# Line 51 | Line 51
51   #include "integrators/NPTxyz.hpp"
52   #include "integrators/NPAT.hpp"
53   #include "integrators/NPrT.hpp"
54 + #include "integrators/NgammaT.hpp"
55   #include "integrators/LangevinDynamics.hpp"
56 + #if defined(HAVE_QHULL)
57 + #include "integrators/SMIPDynamics.hpp"
58 + #endif
59  
60   #include "minimizers/MinimizerFactory.hpp"
61   #include "minimizers/MinimizerCreator.hpp"
# Line 63 | Line 67
67   #include "UseTheForce/ForceFieldCreator.hpp"
68   #include "UseTheForce/SHAPES_FF.hpp"
69   #include "UseTheForce/SC_FF.hpp"
70 + #include "UseTheForce/MnM_FF.hpp"
71   #include "UseTheForce/CLAYFF.hpp"
72 + #include "UseTheForce/Amber_FF.hpp"
73   #include "lattice/LatticeFactory.hpp"
74   #include "lattice/LatticeCreator.hpp"
75   #include "lattice/FCCLattice.hpp"
76  
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 –
77   namespace oopse {
78  
79  
# Line 94 | Line 89 | namespace oopse {
89      ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<SHAPES_FF>("SHAPES"));
90      //Well if EAM worked... then Sutton-Chen should work like a CHARMM(Hopefully not).
91      ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<SC_FF>("SC"));
92 +    //Well if Sutton-Chen worked... then lets just mangle all of the forcefields together in MnM.
93 +    //That sounds like a good idea right......
94 +    ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<MnM_FF>("MnM"));
95      ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<CLAYFF>("CLAY"));
96 +    ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<Amber_FF>("Amber"));
97    }
98 <
98 >  
99    void registerIntegrators() {
100      IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NVE>("NVE"));
101      IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NVT>("NVT"));
# Line 106 | Line 105 | namespace oopse {
105      IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPAT>("NPAT"));
106      IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPrT>("NPRT"));
107      IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPrT>("NPGT"));
108 +    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NgammaT>("NGT"));
109 +    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NgammaT>("NGAMMAT"));
110      IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinDynamics>("LANGEVINDYNAMICS"));
111      IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinDynamics>("LD"));
112 <    
113 <
112 > #if defined(HAVE_QHULL)
113 >    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<SMIPDynamics>("SMIPD"));
114 > #endif
115    }
116  
117    void registerMinimizers() {
# Line 121 | Line 123 | namespace oopse {
123      LatticeFactory::getInstance()->registerLattice(new LatticeBuilder<FCCLattice>("FCC"));
124    }
125  
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 –  
126    void registerAll() {
127      registerForceFields();
128      registerIntegrators();

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