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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 895 by tim, Mon Mar 13 22:42:40 2006 UTC vs.
Revision 1210 by gezelter, Wed Jan 23 03:45:33 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"
# Line 63 | 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  
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 –
73   namespace oopse {
74  
75  
# Line 94 | Line 85 | namespace oopse {
85      ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<SHAPES_FF>("SHAPES"));
86      //Well if EAM worked... then Sutton-Chen should work like a CHARMM(Hopefully not).
87      ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<SC_FF>("SC"));
88 +                //Well if Sutton-Chen worked... then lets just mangle all of the forcefields together in MnM.
89 +                //That sounds like a good idea right......
90 +                ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<MnM_FF>("MnM"));
91      ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<CLAYFF>("CLAY"));
92    }
93  
# Line 105 | Line 99 | namespace oopse {
99      IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTxyz>("NPTXYZ"));
100      IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPAT>("NPAT"));
101      IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPrT>("NPRT"));
102 +    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPrT>("NPGT"));
103 +    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NgammaT>("NGT"));
104 +    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NgammaT>("NGAMMAT"));
105      IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinDynamics>("LANGEVINDYNAMICS"));
106 +    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinDynamics>("LD"));
107      
108  
109    }
# Line 119 | Line 117 | namespace oopse {
117      LatticeFactory::getInstance()->registerLattice(new LatticeBuilder<FCCLattice>("FCC"));
118    }
119  
122 –  void registerOBFormats(){
123 –    static OpenBabel::AmberPrepFormat amberFormatInstance;
124 –    static OpenBabel::FingerprintFormat fingerprintFormatInstance;
125 –    static OpenBabel::OOPSEFormat oopseFormatInstance;    
126 –    static OpenBabel::PDBFormat pdbFormatInstance;
127 –    static OpenBabel::PovrayFormat povaryFormatInstance;
128 –    static OpenBabel::SMIFormat smilesFormatInstance;
129 –    static OpenBabel::TinkerFormat tinkerFormatInstance;
130 –    static OpenBabel::XYZFormat xyzFormatInstance;    
131 –  }
132 –  
120    void registerAll() {
121      registerForceFields();
122      registerIntegrators();

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