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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 507 by gezelter, Fri Apr 15 22:04:00 2005 UTC vs.
Revision 1153 by chuckv, Mon Jul 9 21:03:53 2007 UTC

# Line 49 | Line 49
49   #include "integrators/NPTi.hpp"
50   #include "integrators/NPTf.hpp"
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"
59   #include "minimizers/PRCG.hpp"
# Line 57 | Line 62
62   #include "UseTheForce/EAM_FF.hpp"
63   #include "UseTheForce/ForceFieldFactory.hpp"
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"
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"
81 + #include "openbabel/xyzformat.hpp"
82 +
83 +
84   namespace oopse {
85  
86  
# Line 72 | Line 92 | namespace oopse {
92      ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<DUFF>("LJ"));
93      //in theory, EAM can also be merged
94      ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<EAM_FF>("EAM"));
95 +    //heck, that worked...  let's try merging SHAPES
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() {
106      IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NVE>("NVE"));
107      IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NVT>("NVT"));
108 <    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTi>("NPTi"));
109 <    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTf>("NPTf"));
110 <    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTxyz>("NPTxyz"));
108 >    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTi>("NPTI"));
109 >    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTf>("NPTF"));
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  
122    void registerMinimizers() {
# Line 91 | Line 128 | namespace oopse {
128      LatticeFactory::getInstance()->registerLattice(new LatticeBuilder<FCCLattice>("FCC"));
129    }
130  
131 +  void registerOBFormats(){
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;
139 +    static OpenBabel::XYZFormat xyzFormatInstance;    
140 +  }
141 +  
142    void registerAll() {
143      registerForceFields();
144      registerIntegrators();

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