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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 744 by tim, Wed Nov 16 21:20:11 2005 UTC vs.
Revision 1153 by chuckv, Mon Jul 9 21:03:53 2007 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 "lattice/LatticeFactory.hpp"
70   #include "lattice/LatticeCreator.hpp"
71   #include "lattice/FCCLattice.hpp"
72  
73 < #include "openbabel/amberformat.hpp"
74 < #include "openbabel/fingerprintformat.hpp"
75 < #include "openbabel/gromos96format.hpp"
73 > //#include "openbabel/amberformat.hpp"
74 > //#include "openbabel/fingerprintformat.hpp"
75 > //#include "openbabel/gromos96format.hpp"
76   #include "openbabel/oopseformat.hpp"
77   #include "openbabel/pdbformat.hpp"
78 < #include "openbabel/povrayformat.hpp"
79 < #include "openbabel/smilesformat.hpp"
80 < #include "openbabel/tinkerformat.hpp"
78 > //#include "openbabel/povrayformat.hpp"
79 > //#include "openbabel/smilesformat.hpp"
80 > //#include "openbabel/tinkerformat.hpp"
81   #include "openbabel/xyzformat.hpp"
82  
83  
# Line 92 | Line 96 | namespace oopse {
96      ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<SHAPES_FF>("SHAPES"));
97      //Well if EAM worked... then Sutton-Chen should work like a CHARMM(Hopefully not).
98      ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<SC_FF>("SC"));
99 +                //Well if Sutton-Chen worked... then lets just mangle all of the forcefields together in MnM.
100 +                //That sounds like a good idea right......
101 +                ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<MnM_FF>("MnM"));
102 +    ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<CLAYFF>("CLAY"));
103    }
104  
105    void registerIntegrators() {
# Line 102 | Line 110 | namespace oopse {
110      IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTxyz>("NPTXYZ"));
111      IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPAT>("NPAT"));
112      IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPrT>("NPRT"));
113 +    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPrT>("NPGT"));
114 +    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NgammaT>("NGT"));
115 +    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NgammaT>("NGAMMAT"));
116 +    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinDynamics>("LANGEVINDYNAMICS"));
117 +    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinDynamics>("LD"));
118 +    
119  
120    }
121  
# Line 115 | Line 129 | namespace oopse {
129    }
130  
131    void registerOBFormats(){
132 <    static OpenBabel::AmberPrepFormat amberFormatInstance;
133 <    static OpenBabel::FingerprintFormat fingerprintFormatInstance;
132 >    //static OpenBabel::AmberPrepFormat amberFormatInstance;
133 >    //static OpenBabel::FingerprintFormat fingerprintFormatInstance;
134      static OpenBabel::OOPSEFormat oopseFormatInstance;    
135      static OpenBabel::PDBFormat pdbFormatInstance;
136 <    static OpenBabel::PovrayFormat povaryFormatInstance;
137 <    static OpenBabel::SMIFormat smilesFormatInstance;
138 <    static OpenBabel::TinkerFormat tinkerFormatInstance;
136 >    //static OpenBabel::PovrayFormat povaryFormatInstance;
137 >    //static OpenBabel::SMIFormat smilesFormatInstance;
138 >    //static OpenBabel::TinkerFormat tinkerFormatInstance;
139      static OpenBabel::XYZFormat xyzFormatInstance;    
140    }
141    

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