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#ifndef _ATOM_H_ |
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#define _ATOM_H_ |
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#include <cstring> |
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#include <cstdlib> |
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#include <string.h> |
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#include <stdlib.h> |
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#include <iostream> |
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#include "SimState.hpp" |
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Atom(int theIndex, SimState* theConfig ); |
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virtual ~Atom() {} |
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void setCoords(void); |
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virtual void setCoords(void); |
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// void addAtoms(int nAdded, double* Apos, double* Avel, double* Afrc, |
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// double* Atrq, double* AAmat, double* Amu, |
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// double* Aul); |
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// void deleteAtom(int theIndex); |
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// void deleteRange(int startIndex, int stopIndex); |
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void getPos( double theP[3] ); |
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void setPos( double theP[3] ); |
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sux = 0.0; |
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suy = 0.0; |
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suz = 0.0; |
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myMu = 0.0; |
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} |
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virtual ~DirectionalAtom() {} |
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virtual void setCoords(void); |
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void printAmatIndex( void ); |
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int isDirectional(void) { return 1; } |
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void body2Lab( double r[3] ); |
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// Four functions added for derivatives with respect to Euler Angles: |
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// (Needed for minimization routines): |
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void getGrad(double gradient[6] ); |
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void getEulerAngles( double myEuler[3] ); |
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double max(double x, double y); |
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double min(double x, double y); |
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private: |
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int dIndex; |
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double myMu; |
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double sux, suy, suz; // the standard unit vector ( body fixed ) |
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double jx, jy, jz; // the angular momentum vector ( body fixed ) |
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