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root/OpenMD/trunk/src/brains/Register.cpp
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Comparing trunk/src/brains/Register.cpp (file contents):
Revision 788 by gezelter, Mon Dec 5 22:23:57 2005 UTC vs.
Revision 1269 by gezelter, Tue Jul 1 13:28:23 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  
57   #include "minimizers/MinimizerFactory.hpp"
58   #include "minimizers/MinimizerCreator.hpp"
# Line 62 | Line 64
64   #include "UseTheForce/ForceFieldCreator.hpp"
65   #include "UseTheForce/SHAPES_FF.hpp"
66   #include "UseTheForce/SC_FF.hpp"
67 + #include "UseTheForce/MnM_FF.hpp"
68   #include "UseTheForce/CLAYFF.hpp"
69 + #include "UseTheForce/Amber_FF.hpp"
70   #include "lattice/LatticeFactory.hpp"
71   #include "lattice/LatticeCreator.hpp"
72   #include "lattice/FCCLattice.hpp"
73  
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 –
74   namespace oopse {
75  
76  
# Line 93 | Line 86 | namespace oopse {
86      ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<SHAPES_FF>("SHAPES"));
87      //Well if EAM worked... then Sutton-Chen should work like a CHARMM(Hopefully not).
88      ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<SC_FF>("SC"));
89 +    //Well if Sutton-Chen worked... then lets just mangle all of the forcefields together in MnM.
90 +    //That sounds like a good idea right......
91 +    ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<MnM_FF>("MnM"));
92      ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<CLAYFF>("CLAY"));
93 +    ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<Amber_FF>("Amber"));
94    }
95 <
95 >  
96    void registerIntegrators() {
97      IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NVE>("NVE"));
98      IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NVT>("NVT"));
# Line 104 | Line 101 | namespace oopse {
101      IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTxyz>("NPTXYZ"));
102      IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPAT>("NPAT"));
103      IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPrT>("NPRT"));
104 +    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPrT>("NPGT"));
105 +    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NgammaT>("NGT"));
106 +    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NgammaT>("NGAMMAT"));
107 +    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinDynamics>("LANGEVINDYNAMICS"));
108 +    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinDynamics>("LD"));
109 +    
110  
111    }
112  
# Line 116 | Line 119 | namespace oopse {
119      LatticeFactory::getInstance()->registerLattice(new LatticeBuilder<FCCLattice>("FCC"));
120    }
121  
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 –  
122    void registerAll() {
123      registerForceFields();
124      registerIntegrators();

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