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root/OpenMD/trunk/src/brains/Register.cpp
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Comparing trunk/src/brains/Register.cpp (file contents):
Revision 788 by gezelter, Mon Dec 5 22:23:57 2005 UTC vs.
Revision 1032 by gezelter, Fri Sep 1 19:16:02 2006 UTC

# Line 51 | Line 51
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"
# Line 67 | Line 69
69   #include "lattice/LatticeCreator.hpp"
70   #include "lattice/FCCLattice.hpp"
71  
72 < #include "openbabel/amberformat.hpp"
73 < #include "openbabel/fingerprintformat.hpp"
74 < #include "openbabel/gromos96format.hpp"
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"
77 > //#include "openbabel/povrayformat.hpp"
78 > //#include "openbabel/smilesformat.hpp"
79   #include "openbabel/tinkerformat.hpp"
80   #include "openbabel/xyzformat.hpp"
81  
# Line 104 | Line 106 | namespace oopse {
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    }
117  
# Line 117 | Line 125 | namespace oopse {
125    }
126  
127    void registerOBFormats(){
128 <    static OpenBabel::AmberPrepFormat amberFormatInstance;
129 <    static OpenBabel::FingerprintFormat fingerprintFormatInstance;
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;
132 >    //static OpenBabel::PovrayFormat povaryFormatInstance;
133 >    //static OpenBabel::SMIFormat smilesFormatInstance;
134      static OpenBabel::TinkerFormat tinkerFormatInstance;
135      static OpenBabel::XYZFormat xyzFormatInstance;    
136    }

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