# | 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" | |
58 | #include "minimizers/MinimizerCreator.hpp" | |
# | Line 61 | Line 63 | |
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/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 | ||
# | Line 78 | Line 93 | namespace oopse { | |
93 | ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<EAM_FF>("EAM")); | |
94 | //heck, that worked... let's try merging SHAPES | |
95 | ForceFieldFactory::getInstance()->registerForceField(new ForceFieldBuilder<SHAPES_FF>("SHAPES")); | |
96 | < | |
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() { | |
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")); |
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")); |
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 101 | Line 124 | namespace oopse { | |
124 | LatticeFactory::getInstance()->registerLattice(new LatticeBuilder<FCCLattice>("FCC")); | |
125 | } | |
126 | ||
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(); |
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