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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 788 by gezelter, Mon Dec 5 22:23:57 2005 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 62 | 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  
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 –
77   namespace oopse {
78  
79  
# Line 93 | 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 104 | Line 104 | namespace oopse {
104      IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTxyz>("NPTXYZ"));
105      IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPAT>("NPAT"));
106      IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPrT>("NPRT"));
107 <
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 > #if defined(HAVE_QHULL)
113 >    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<SMIPDynamics>("SMIPD"));
114 > #endif
115    }
116  
117    void registerMinimizers() {
# Line 116 | Line 123 | namespace oopse {
123      LatticeFactory::getInstance()->registerLattice(new LatticeBuilder<FCCLattice>("FCC"));
124    }
125  
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 –  
126    void registerAll() {
127      registerForceFields();
128      registerIntegrators();

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