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gezelter |
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#ifndef __SIMSTATE_H__ |
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#define __SIMSTATE_H__ |
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class SimState{ |
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public: |
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SimState(); |
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~SimState(); |
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void createArrays (int the_nElements); |
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void destroyArrays(void); |
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bool isAllocated(void) { return arraysAllocated; } |
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int getNelements(void){ return nElements; } |
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void getAtomPointers( int index, |
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double** pos, |
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double** vel, |
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double** frc, |
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double** trq, |
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double** Amat, |
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double** mu, |
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double** ul); |
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double* getFrcArray ( void ) { return frc; } |
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double* getPosArray ( void ) { return pos; } |
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double* getTrqArray ( void ) { return trq; } |
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double* getAmatArray( void ) { return Amat; } |
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double* getUlArray ( void ) { return ul; } |
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private: |
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int nElements; // the number of elements in the arrays |
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bool arraysAllocated; // lets us know the arrays have been allocated. |
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double* pos; // the position array |
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double* vel; // the velocity array |
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double* frc; // the forc array |
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double* trq; // the torque vector ( space fixed ) |
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double* Amat; // the rotation matrix |
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double* mu; // the dipole moment array |
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double* ul; // the lab frame unit directional vector |
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}; |
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#endif |
