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root/OpenMD/trunk/src/brains/Register.cpp
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Comparing trunk/src/brains/Register.cpp (file contents):
Revision 487 by tim, Tue Apr 12 22:33:50 2005 UTC vs.
Revision 1024 by tim, Wed Aug 30 18:42:29 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/LangevinDynamics.hpp"
55 +
56   #include "minimizers/MinimizerFactory.hpp"
57   #include "minimizers/MinimizerCreator.hpp"
58   #include "minimizers/PRCG.hpp"
# Line 57 | Line 61
61   #include "UseTheForce/EAM_FF.hpp"
62   #include "UseTheForce/ForceFieldFactory.hpp"
63   #include "UseTheForce/ForceFieldCreator.hpp"
64 + #include "UseTheForce/SHAPES_FF.hpp"
65 + #include "UseTheForce/SC_FF.hpp"
66 + #include "UseTheForce/CLAYFF.hpp"
67   #include "lattice/LatticeFactory.hpp"
68   #include "lattice/LatticeCreator.hpp"
69   #include "lattice/FCCLattice.hpp"
70  
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 +
82   namespace oopse {
83  
84  
85 < void registerForceFields() {
85 >  void registerForceFields() {
86      /** @todo move to a seperate initialization module */
87      //DUFF, WATER and LJ are merged into one force field
88      ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<DUFF>("DUFF"));
# Line 72 | Line 90 | void registerForceFields() {
90      ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<DUFF>("LJ"));
91      //in theory, EAM can also be merged
92      ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<EAM_FF>("EAM"));
93 < }
93 >    //heck, that worked...  let's try merging SHAPES
94 >    ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<SHAPES_FF>("SHAPES"));
95 >    //Well if EAM worked... then Sutton-Chen should work like a CHARMM(Hopefully not).
96 >    ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<SC_FF>("SC"));
97 >    ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<CLAYFF>("CLAY"));
98 >  }
99  
100 < void registerIntegrators() {
100 >  void registerIntegrators() {
101      IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NVE>("NVE"));
102      IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NVT>("NVT"));
103 <    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTi>("NPTi"));
104 <    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTf>("NPTf"));
105 <    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTxyz>("NPTxyz"));
106 < }
103 >    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTi>("NPTI"));
104 >    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTf>("NPTF"));
105 >    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPTxyz>("NPTXYZ"));
106 >    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPAT>("NPAT"));
107 >    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPrT>("NPRT"));
108 >    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<NPrT>("NPGT"));
109 >    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinDynamics>("LANGEVINDYNAMICS"));
110 >    IntegratorFactory::getInstance()->registerIntegrator(new IntegratorBuilder<LangevinDynamics>("LD"));
111 >    
112  
113 < void registerMinimizers() {
113 >  }
114 >
115 >  void registerMinimizers() {
116      MinimizerFactory::getInstance()->registerMinimizer(new MinimizerBuilder<SDMinimizer>("SD"));
117      MinimizerFactory::getInstance()->registerMinimizer(new MinimizerBuilder<PRCGMinimizer>("CG"));
118 < }
118 >  }
119  
120 < void registerLattice(){
120 >  void registerLattice(){
121      LatticeFactory::getInstance()->registerLattice(new LatticeBuilder<FCCLattice>("FCC"));
122 < }
122 >  }
123  
124 < void registerAll() {
124 >  void registerOBFormats(){
125 >    //static OpenBabel::AmberPrepFormat amberFormatInstance;
126 >    //static OpenBabel::FingerprintFormat fingerprintFormatInstance;
127 >    static OpenBabel::OOPSEFormat oopseFormatInstance;    
128 >    static OpenBabel::PDBFormat pdbFormatInstance;
129 >    //static OpenBabel::PovrayFormat povaryFormatInstance;
130 >    //static OpenBabel::SMIFormat smilesFormatInstance;
131 >    static OpenBabel::TinkerFormat tinkerFormatInstance;
132 >    static OpenBabel::XYZFormat xyzFormatInstance;    
133 >  }
134 >  
135 >  void registerAll() {
136      registerForceFields();
137      registerIntegrators();
138      registerMinimizers();
139 < }
139 >  }
140  
141   }

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