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root/OpenMD/trunk/src/brains/Register.cpp
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Comparing trunk/src/brains/Register.cpp (file contents):
Revision 945 by gezelter, Tue Apr 25 02:09:01 2006 UTC vs.
Revision 1292 by chuckv, Fri Sep 12 20:51:22 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 + #include "integrators/SMIPDynamics.hpp"
57  
58   #include "minimizers/MinimizerFactory.hpp"
59   #include "minimizers/MinimizerCreator.hpp"
# Line 63 | Line 65
65   #include "UseTheForce/ForceFieldCreator.hpp"
66   #include "UseTheForce/SHAPES_FF.hpp"
67   #include "UseTheForce/SC_FF.hpp"
68 + #include "UseTheForce/MnM_FF.hpp"
69   #include "UseTheForce/CLAYFF.hpp"
70 + #include "UseTheForce/Amber_FF.hpp"
71   #include "lattice/LatticeFactory.hpp"
72   #include "lattice/LatticeCreator.hpp"
73   #include "lattice/FCCLattice.hpp"
74  
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 –
75   namespace oopse {
76  
77  
# Line 94 | Line 87 | namespace oopse {
87      ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<SHAPES_FF>("SHAPES"));
88      //Well if EAM worked... then Sutton-Chen should work like a CHARMM(Hopefully not).
89      ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<SC_FF>("SC"));
90 +    //Well if Sutton-Chen worked... then lets just mangle all of the forcefields together in MnM.
91 +    //That sounds like a good idea right......
92 +    ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<MnM_FF>("MnM"));
93      ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<CLAYFF>("CLAY"));
94 +    ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<Amber_FF>("Amber"));
95    }
96 <
96 >  
97    void registerIntegrators() {
98      IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NVE>("NVE"));
99      IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NVT>("NVT"));
# Line 106 | Line 103 | namespace oopse {
103      IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPAT>("NPAT"));
104      IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPrT>("NPRT"));
105      IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPrT>("NPGT"));
106 +    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NgammaT>("NGT"));
107 +    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NgammaT>("NGAMMAT"));
108      IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinDynamics>("LANGEVINDYNAMICS"));
109      IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinDynamics>("LD"));
110 <    
112 <
110 >    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<SMIPDynamics>("SMIPD"));
111    }
112  
113    void registerMinimizers() {
# Line 121 | Line 119 | namespace oopse {
119      LatticeFactory::getInstance()->registerLattice(new LatticeBuilder<FCCLattice>("FCC"));
120    }
121  
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 –  
122    void registerAll() {
123      registerForceFields();
124      registerIntegrators();

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