# | 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 | ||
# | Line 72 | Line 90 | namespace oopse { | |
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 | + | //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() { | |
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")); |
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 | } | |
114 | ||
115 | void registerMinimizers() { | |
# | Line 91 | Line 121 | namespace oopse { | |
121 | LatticeFactory::getInstance()->registerLattice(new LatticeBuilder<FCCLattice>("FCC")); | |
122 | } | |
123 | ||
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(); |
– | Removed lines |
+ | Added lines |
< | Changed lines |
> | Changed lines |