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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 484 by tim, Tue Apr 12 21:58:09 2005 UTC vs.
Revision 1032 by gezelter, Fri Sep 1 19:16:02 2006 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/CLAYFF.hpp"
68   #include "lattice/LatticeFactory.hpp"
69   #include "lattice/LatticeCreator.hpp"
70 < #include "lattice/Lattice.hpp"
70 > #include "lattice/FCCLattice.hpp"
71  
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"
79 + #include "openbabel/tinkerformat.hpp"
80 + #include "openbabel/xyzformat.hpp"
81 +
82 +
83   namespace oopse {
84  
85  
86 < void registerForceFields() {
86 >  void registerForceFields() {
87      /** @todo move to a seperate initialization module */
88      //DUFF, WATER and LJ are merged into one force field
89      ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<DUFF>("DUFF"));
# Line 72 | Line 91 | void registerForceFields() {
91      ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<DUFF>("LJ"));
92      //in theory, EAM can also be merged
93      ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<EAM_FF>("EAM"));
94 < }
94 >    //heck, that worked...  let's try merging SHAPES
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() {
101 >  void registerIntegrators() {
102      IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NVE>("NVE"));
103      IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NVT>("NVT"));
104 <    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTi>("NPTi"));
105 <    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTf>("NPTf"));
106 <    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTxyz>("NPTxyz"));
107 < }
104 >    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTi>("NPTI"));
105 >    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTf>("NPTF"));
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 < void registerMinimizers() {
116 >  }
117 >
118 >  void registerMinimizers() {
119      MinimizerFactory::getInstance()->registerMinimizer(new MinimizerBuilder<SDMinimizer>("SD"));
120      MinimizerFactory::getInstance()->registerMinimizer(new MinimizerBuilder<PRCGMinimizer>("CG"));
121 < }
121 >  }
122  
123 < void registerLattice(){
91 <    LatticeFactory::getInstance()->registerLattice(new LatticeBuilder<CubicLattice>("CUBIC"));
123 >  void registerLattice(){
124      LatticeFactory::getInstance()->registerLattice(new LatticeBuilder<FCCLattice>("FCC"));
125 < }
125 >  }
126  
127 < void registerAll() {
127 >  void registerOBFormats(){
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;
134 >    static OpenBabel::TinkerFormat tinkerFormatInstance;
135 >    static OpenBabel::XYZFormat xyzFormatInstance;    
136 >  }
137 >  
138 >  void registerAll() {
139      registerForceFields();
140      registerIntegrators();
141      registerMinimizers();
142 < }
142 >  }
143  
144   }

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