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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 "ForceField.hpp" |
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class Verlet : public Integrator { |
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public: |
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< |
Verlet( SimInfo &info ); |
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> |
Verlet( SimInfo &info, ForceField* the_ff ); |
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~Verlet(); |
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void integrate( void ); |
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void integrate_b( double time_length, double dt, |
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int n_bond_0, int n_bond_f, |
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int n_bend_0, int n_bend_f, |
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int n_torsion_0, int n_trosion_f, |
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bool do_bonds, bool do_bends, bool do_torsions, |
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bool do_LRI ); |
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private: |
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void move_a( double dt ); |
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void move_b( double dt ); |
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ForceField* myFF; |
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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 */ |
