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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 368 by gezelter, Fri Feb 18 15:58:55 2005 UTC vs.
Revision 1153 by chuckv, Mon Jul 9 21:03:53 2007 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 + #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  
87 < void registerForceFields() {
87 >  void registerForceFields() {
88      /** @todo move to a seperate initialization module */
89      //DUFF, WATER and LJ are merged into one force field
90      ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<DUFF>("DUFF"));
# Line 69 | Line 92 | void registerForceFields() {
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 < }
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() {
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"));
111 < }
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 < void registerMinimizers() {
120 >  }
121 >
122 >  void registerMinimizers() {
123      MinimizerFactory::getInstance()->registerMinimizer(new MinimizerBuilder<SDMinimizer>("SD"));
124      MinimizerFactory::getInstance()->registerMinimizer(new MinimizerBuilder<PRCGMinimizer>("CG"));
125 < }
125 >  }
126  
127 < void registerAll() {
127 >  void registerLattice(){
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();
145      registerMinimizers();
146 < }
146 >  }
147  
148   }

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