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#define BRAINS_SIMCREATOR_HPP |
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#include "primitives/Molecule.hpp" |
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#include "brans/SimInfo.hpp" |
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#include "types/MakeStamps.hpp" |
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#include "io/Globals.hpp" |
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#include "UseTheForce/ForceField.hpp" |
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namespace oopse { |
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/** |
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*/ |
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class SimCreator { |
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public: |
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void parseFile(const string& mdfile); |
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void createSim(); |
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SimInfo* createSim(char* mdfile); |
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protected: |
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void parseFile(char* mdfile, MakeStamps* stamps, Globals* globals); |
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virtual ForceFiled* createForceFiled(); |
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virtual Molecule* createMolecule(); |
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virtual Atom* createAtom(); |
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virtual RigidBody* createRigidBody(); |
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virtual Bond* createBond(); |
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virtual Bend* createBend(); |
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virtual Torsion* createTorsion(); |
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#ifdef IS_MPI |
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void divideMolecules(); |
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#endif //is_mpi |
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virtual Molecule* createMolecule(); |
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void setGlobalIndices(); |
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private: |
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void compList(MakeStamps* stamps,SimInfo* info) ; |
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}; |
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} //end namespace oopse |