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#define _INTEGRATOR_H_ |
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#include "Atom.hpp" |
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#include "Molecule.hpp" |
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#include "SRI.hpp" |
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#include "AbstractClasses.hpp" |
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#include "SimInfo.hpp" |
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void checkConstraints( void ); |
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void rotate( int axes1, int axes2, double angle, double j[3], |
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double A[9] ); |
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double A[3][3] ); |
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ForceFields* myFF; |
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double dt; |
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double dt2; |
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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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Thermo *tStats; |
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StatWriter* statOut; |
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DumpWriter* dumpOut; |
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protected: |
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virtual void moveA( void ); |
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virtual void moveA( void ); |
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virtual void moveB( void ); |
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virtual int readyCheck(); |
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Molecule* myMolecules; |
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Atom** myAtoms; |
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// chi and eta are the propagated degrees of freedom |
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double chi; |
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virtual int readyCheck(); |
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Molecule* myMolecules; |
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Atom** myAtoms; |
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// chi and eta are the propagated degrees of freedom |
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double chi; |