# | Line 51 | Line 51 | |
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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" | |
# | Line 68 | 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 106 | Line 107 | namespace oopse { | |
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 | ||
# | Line 122 | 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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> | Changed lines |