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root/OpenMD/trunk/src/brains/Register.cpp
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Comparing trunk/src/brains/Register.cpp (file contents):
Revision 368 by gezelter, Fri Feb 18 15:58:55 2005 UTC vs.
Revision 744 by tim, Wed Nov 16 21:20:11 2005 UTC

# Line 1 | Line 1
1 < /*
1 > /*
2   * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3   *
4   * The University of Notre Dame grants you ("Licensee") a
# 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 +
55   #include "minimizers/MinimizerFactory.hpp"
56   #include "minimizers/MinimizerCreator.hpp"
57   #include "minimizers/PRCG.hpp"
# Line 57 | Line 60
60   #include "UseTheForce/EAM_FF.hpp"
61   #include "UseTheForce/ForceFieldFactory.hpp"
62   #include "UseTheForce/ForceFieldCreator.hpp"
63 + #include "UseTheForce/SHAPES_FF.hpp"
64 + #include "UseTheForce/SC_FF.hpp"
65 + #include "lattice/LatticeFactory.hpp"
66 + #include "lattice/LatticeCreator.hpp"
67 + #include "lattice/FCCLattice.hpp"
68  
69 + #include "openbabel/amberformat.hpp"
70 + #include "openbabel/fingerprintformat.hpp"
71 + #include "openbabel/gromos96format.hpp"
72 + #include "openbabel/oopseformat.hpp"
73 + #include "openbabel/pdbformat.hpp"
74 + #include "openbabel/povrayformat.hpp"
75 + #include "openbabel/smilesformat.hpp"
76 + #include "openbabel/tinkerformat.hpp"
77 + #include "openbabel/xyzformat.hpp"
78 +
79 +
80   namespace oopse {
81  
82  
83 < void registerForceFields() {
83 >  void registerForceFields() {
84      /** @todo move to a seperate initialization module */
85      //DUFF, WATER and LJ are merged into one force field
86      ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<DUFF>("DUFF"));
# Line 69 | Line 88 | void registerForceFields() {
88      ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<DUFF>("LJ"));
89      //in theory, EAM can also be merged
90      ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<EAM_FF>("EAM"));
91 < }
91 >    //heck, that worked...  let's try merging SHAPES
92 >    ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<SHAPES_FF>("SHAPES"));
93 >    //Well if EAM worked... then Sutton-Chen should work like a CHARMM(Hopefully not).
94 >    ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<SC_FF>("SC"));
95 >  }
96  
97 < void registerIntegrators() {
97 >  void registerIntegrators() {
98      IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NVE>("NVE"));
99      IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NVT>("NVT"));
100 <    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTi>("NPTi"));
101 <    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTf>("NPTf"));
102 <    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTxyz>("NPTxyz"));
103 < }
100 >    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTi>("NPTI"));
101 >    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTf>("NPTF"));
102 >    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTxyz>("NPTXYZ"));
103 >    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPAT>("NPAT"));
104 >    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPrT>("NPRT"));
105  
106 < void registerMinimizers() {
106 >  }
107 >
108 >  void registerMinimizers() {
109      MinimizerFactory::getInstance()->registerMinimizer(new MinimizerBuilder<SDMinimizer>("SD"));
110      MinimizerFactory::getInstance()->registerMinimizer(new MinimizerBuilder<PRCGMinimizer>("CG"));
111 < }
111 >  }
112  
113 < void registerAll() {
113 >  void registerLattice(){
114 >    LatticeFactory::getInstance()->registerLattice(new LatticeBuilder<FCCLattice>("FCC"));
115 >  }
116 >
117 >  void registerOBFormats(){
118 >    static OpenBabel::AmberPrepFormat amberFormatInstance;
119 >    static OpenBabel::FingerprintFormat fingerprintFormatInstance;
120 >    static OpenBabel::OOPSEFormat oopseFormatInstance;    
121 >    static OpenBabel::PDBFormat pdbFormatInstance;
122 >    static OpenBabel::PovrayFormat povaryFormatInstance;
123 >    static OpenBabel::SMIFormat smilesFormatInstance;
124 >    static OpenBabel::TinkerFormat tinkerFormatInstance;
125 >    static OpenBabel::XYZFormat xyzFormatInstance;    
126 >  }
127 >  
128 >  void registerAll() {
129      registerForceFields();
130      registerIntegrators();
131      registerMinimizers();
132 < }
132 >  }
133  
134   }

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