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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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+ |
|
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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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> |
|
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> |
SimInfo* createSim(char* mdfile); |
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protected: |
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+ |
|
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void parseFile(char* mdfile, MakeStamps* stamps, Globals* globals); |
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| 59 |
< |
virtual ForceFiled* createForceFiled(); |
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> |
#ifdef IS_MPI |
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> |
void mpiMolDivide( void ); |
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> |
#endif //is_mpi |
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> |
|
| 63 |
> |
virtual ForceField* createForceField(); |
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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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< |
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< |
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| 72 |
< |
|
| 61 |
< |
|
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> |
virtual Torsion* createTorsion(); |
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> |
|
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> |
private: |
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> |
compList(MakeStamps* stamps,SimInfo* info) ; |
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}; |
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} //end namespace oopse |
