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root/OpenMD/trunk/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 1032 by gezelter, Fri Sep 1 19:16:02 2006 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/CLAYFF.hpp"
68   #include "lattice/LatticeFactory.hpp"
69   #include "lattice/LatticeCreator.hpp"
70   #include "lattice/FCCLattice.hpp"
71  
72 < #include "openbabel/amberformat.hpp"
73 < #include "openbabel/fingerprintformat.hpp"
74 < #include "openbabel/gromos96format.hpp"
72 > //#include "openbabel/amberformat.hpp"
73 > //#include "openbabel/fingerprintformat.hpp"
74 > //#include "openbabel/gromos96format.hpp"
75   #include "openbabel/oopseformat.hpp"
76   #include "openbabel/pdbformat.hpp"
77 < #include "openbabel/povrayformat.hpp"
78 < #include "openbabel/smilesformat.hpp"
77 > //#include "openbabel/povrayformat.hpp"
78 > //#include "openbabel/smilesformat.hpp"
79   #include "openbabel/tinkerformat.hpp"
80   #include "openbabel/xyzformat.hpp"
81  
# Line 92 | Line 95 | namespace oopse {
95      ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<SHAPES_FF>("SHAPES"));
96      //Well if EAM worked... then Sutton-Chen should work like a CHARMM(Hopefully not).
97      ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<SC_FF>("SC"));
98 +    ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<CLAYFF>("CLAY"));
99    }
100  
101    void registerIntegrators() {
# Line 102 | Line 106 | namespace oopse {
106      IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTxyz>("NPTXYZ"));
107      IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPAT>("NPAT"));
108      IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPrT>("NPRT"));
109 +    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPrT>("NPGT"));
110 +    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NgammaT>("NGT"));
111 +    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NgammaT>("NGAMMAT"));
112 +    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinDynamics>("LANGEVINDYNAMICS"));
113 +    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinDynamics>("LD"));
114 +    
115  
116    }
117  
# Line 115 | Line 125 | namespace oopse {
125    }
126  
127    void registerOBFormats(){
128 <    static OpenBabel::AmberPrepFormat amberFormatInstance;
129 <    static OpenBabel::FingerprintFormat fingerprintFormatInstance;
128 >    //static OpenBabel::AmberPrepFormat amberFormatInstance;
129 >    //static OpenBabel::FingerprintFormat fingerprintFormatInstance;
130      static OpenBabel::OOPSEFormat oopseFormatInstance;    
131      static OpenBabel::PDBFormat pdbFormatInstance;
132 <    static OpenBabel::PovrayFormat povaryFormatInstance;
133 <    static OpenBabel::SMIFormat smilesFormatInstance;
132 >    //static OpenBabel::PovrayFormat povaryFormatInstance;
133 >    //static OpenBabel::SMIFormat smilesFormatInstance;
134      static OpenBabel::TinkerFormat tinkerFormatInstance;
135      static OpenBabel::XYZFormat xyzFormatInstance;    
136    }

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