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#include "SimState.hpp" |
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#include "StuntDouble.hpp" |
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#include "BaseVisitor.hpp" |
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class Atom : public StuntDouble { |
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public: |
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void setVel( double theV[3] ); |
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void getFrc( double theF[3] ); |
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void setFrc( double theF[3] ); |
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void addFrc( double theF[3] ); |
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virtual void zeroForces(); |
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void setHasDipole( int value ) { has_dipole = value; } |
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int hasDipole( void ) { return has_dipole; } |
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void setHasCharge(int value) {has_charge = value;} |
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int hasCharge(void) {return has_charge;} |
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virtual void accept(BaseVisitor* v) {v->visit(this);} |
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protected: |
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SimState* myConfig; |
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double* Amat; // the rotation matrix |
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double* mu; // the array of dipole moments |
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double* ul; // the lab frame unit directional vector |
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double* quat; // the quaternion array |
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double zAngle; // the rotation about the z-axis ( body-fixed ) |
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double c_mass; /* the mass of the atom in amu */ |
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int index; /* set the atom's index */ |
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int ident; // it's unique numeric identity. |
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int has_dipole; // dipole boolean |
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int has_charge; // charge boolean |
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bool hasCoords; |
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