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#ifndef _INTEGRATOR_H_ |
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#define _INTEGRATOR_H_ |
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|
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#include "Atom.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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#include "ForceFields.hpp" |
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#include "ExtendedSystem.hpp" |
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class Verlet : public Integrator { |
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public: |
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Verlet( SimInfo &info, ForceFields* the_ff, ExtendedSystem* the_es ); |
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~Verlet(); |
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void integrate( void ); |
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|
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private: |
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|
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void move_a( double dt ); |
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void move_b( double dt ); |
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|
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ForceFields* myFF; |
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ExtendedSystem* myES; |
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|
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SimInfo *entry_plug; // all the info we'll ever need |
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int c_natoms; /* the number of atoms */ |
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Atom **c_atoms; /* array of atom pointers */ |
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Molecule* molecules; |
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int nMols; |
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|
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int c_is_constrained; /*boolean to know whether the systems contains |
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constraints. */ |
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int c_n_constrained; /*counter for number of constraints */ |
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int *c_constrained_i; /* the i of a constraint pair */ |
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int *c_constrained_j; /* the j of a constraint pair */ |
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double *c_constrained_dsqr; /* the square of the constraint distance */ |
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double *c_mass; /* the array of masses */ |
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short is_first; /*boolean for the first time integrate is called */ |
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double c_box_x; |
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double c_box_y; |
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double c_box_z; |
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}; |
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class Symplectic : public Integrator { |
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|
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public: |
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Symplectic( SimInfo* the_entry_plug, |
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ForceFields* the_ff, |
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ExtendedSystem* the_es); |
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~Symplectic(); |
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|
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void integrate( void ); |
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|
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private: |
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void rotate( int axes1, int axes2, double angle, double j[3], |
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double A[3][3] ); |
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SimInfo* entry_plug; |
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ForceFields* myFF; |
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ExtendedSystem* myES; |
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Molecule* molecules; |
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int nMols; |
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|
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int is_constrained; /*boolean to know whether the systems contains |
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constraints. */ |
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int n_constrained; /*counter for number of constraints */ |
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int *constrained_i; /* the i of a constraint pair */ |
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int *constrained_j; /* the j of a constraint pair */ |
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double *constrained_dsqr; /* the square of the constraint distance */ |
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double *mass; /* the array of masses */ |
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short int isFirst; |
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SRI **srInteractions; /* array of SRI pointers */ |
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int nSRI; /* the number of short range interactions */ |
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}; |
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#endif |
