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root/group/trunk/OOPSE/libmdtools/Atom.hpp
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Comparing trunk/OOPSE/libmdtools/Atom.hpp (file contents):
Revision 669 by chuckv, Thu Aug 7 00:47:33 2003 UTC vs.
Revision 670 by mmeineke, Thu Aug 7 21:47:18 2003 UTC

# Line 5 | Line 5 | class Atom{
5   #include <cstdlib>
6   #include <iostream>
7  
8 + #include "SimState.hpp"
9 +
10   class Atom{
11   public:
12  
13 <  Atom(int theIndex);
13 >  Atom(int theIndex, SimState* theConfig );
14    virtual ~Atom() {}
15  
16 <  static double* pos; // the position array
15 <  static double* vel; // the velocity array
16 <  static double* frc; // the forc array
17 <  static double* trq; // the torque vector  ( space fixed )
18 <  static double* Amat; // the rotation matrix
19 <  static double* mu; // the dipole moment array
20 <  static double* ul; // the lab frame unit directional vector
21 <  static int nElements;
16 >  void setCoords(void);
17  
18 <  static void createArrays (int the_nElements);
19 <  static void destroyArrays(void);
20 <  void addAtoms(int nAdded, double* Apos, double* Avel, double* Afrc,
21 <                double* Atrq, double* AAmat, double* Amu,
22 <                double* Aul);
28 <  void deleteAtom(int theIndex);
29 <  void deleteRange(int startIndex, int stopIndex);
18 > //   void addAtoms(int nAdded, double* Apos, double* Avel, double* Afrc,
19 > //                 double* Atrq, double* AAmat, double* Amu,
20 > //                 double* Aul);
21 > //   void deleteAtom(int theIndex);
22 > //   void deleteRange(int startIndex, int stopIndex);
23  
31 –  static double* getPosArray( void ) { return pos; }
32 –  static double* getVelArray( void ) { return vel; }
33 –  static double* getFrcArray( void ) { return frc; }
34 –  static double* getTrqArray( void ) { return trq; }
35 –  static double* getAmatArray( void ) { return Amat; }
36 –  static double* getMuArray( void ) { return mu; }
37 –  static double* getUlArray( void ) { return ul; }
38 –  
24    void getPos( double theP[3] );
25    void setPos( double theP[3] );
26  
42 –  double getX() const {return pos[offsetX];}
43 –  double getY() const {return pos[offsetY];}
44 –  double getZ() const {return pos[offsetZ];}
45 –  void setX(double x) {pos[offsetX] = x;}
46 –  void setY(double y) {pos[offsetY] = y;}
47 –  void setZ(double z) {pos[offsetZ] = z;}
48 –  
27    void getVel( double theV[3] );
28    void setVel( double theV[3] );
29  
52 –  double get_vx() const  {return vel[offsetX];}
53 –  double get_vy() const  {return vel[offsetY];}
54 –  double get_vz() const  {return vel[offsetZ];}
55 –  void set_vx(double vx) {vel[offsetX] = vx;}
56 –  void set_vy(double vy) {vel[offsetY] = vy;}
57 –  void set_vz(double vz) {vel[offsetZ] = vz;}
58 –  
59 –
30    void getFrc( double theF[3] );
31    void addFrc( double theF[3] );
32  
63 –  double getFx() const   {return frc[offsetX];}
64 –  double getFy() const   {return frc[offsetY];}
65 –  double getFz() const   {return frc[offsetZ];}
66 –  void addFx(double add) {frc[offsetX] += add;}
67 –  void addFy(double add) {frc[offsetY] += add;}
68 –  void addFz(double add) {frc[offsetZ] += add;}
33    virtual void zeroForces() = 0;
34  
35    double getMass() const {return c_mass;}
# Line 116 | Line 80 | class Atom{ (protected)
80  
81   protected:
82    
83 +  SimState* myConfig;
84 +
85 +  double* pos; // the position array
86 +  double* vel; // the velocity array
87 +  double* frc; // the forc array
88 +  double* trq; // the torque vector  ( space fixed )
89 +  double* Amat; // the rotation matrix
90 +  double* mu;   // the array of dipole moments
91 +  double* ul;   // the lab frame unit directional vector
92 +
93    double c_mass; /* the mass of the atom in amu */
94    double c_sigma; /* the sigma parameter for van der walls interactions */
95    double c_epslon; /* the esplon parameter for VDW interactions */
# Line 141 | Line 115 | class Atom{ (protected)
115    int is_LJ;    // LJ boolean
116    int is_EAM; //EAM boolean
117  
118 +  bool hasCoords;
119 +
120   #ifdef IS_MPI
121    int myGlobalIndex;
122   #endif
# Line 150 | Line 126 | class GeneralAtom : public Atom{ (public)
126   class GeneralAtom : public Atom{
127  
128   public:
129 <  GeneralAtom(int theIndex): Atom(theIndex){}
129 >  GeneralAtom(int theIndex, SimState* theConfig): Atom(theIndex, theConfig){}
130    virtual ~GeneralAtom(){}
131  
132    int isDirectional( void ){ return 0; }
133 <  void zeroForces() {
158 <    frc[offsetX] = 0.0;
159 <    frc[offsetY] = 0.0;
160 <    frc[offsetZ] = 0.0;
161 <  }
133 >  void zeroForces( void );
134   };
135  
136   class DirectionalAtom : public Atom {
137    
138   public:
139 <  DirectionalAtom(int theIndex) : Atom(theIndex)
139 >  DirectionalAtom(int theIndex, SimState* theConfig) : Atom(theIndex,
140 >                                                            theConfig)
141    {
142      ssdIdentity = 0;
143      sux = 0.0;
# Line 191 | Line 164 | class DirectionalAtom : public Atom { (public)
164    void setSUy( double the_suy ) { suy = the_suy; }
165    void setSUz( double the_suz ) { suz = the_suz; }
166  
167 <  void zeroForces() {
195 <    frc[offsetX] = 0.0;
196 <    frc[offsetY] = 0.0;
197 <    frc[offsetZ] = 0.0;
167 >  void zeroForces();
168  
199 –    trq[offsetX] = 0.0;
200 –    trq[offsetY] = 0.0;
201 –    trq[offsetZ] = 0.0;
202 –  }
203 –
169    void getA( double the_A[3][3] ); // get the full rotation matrix
170    void setA( double the_A[3][3] );
171  
# Line 228 | Line 193 | class DirectionalAtom : public Atom { (public)
193    //  double getTy( void ) { return trq[offsetY]; }
194    //  double getTz( void ) { return trq[offsetZ]; }
195  
231 –  void addTx( double the_tx ) { trq[offsetX] += the_tx;}
232 –  void addTy( double the_ty ) { trq[offsetY] += the_ty;}
233 –  void addTz( double the_tz ) { trq[offsetZ] += the_tz;}
234 –
196    void setI( double the_I[3][3] );
197    void getI( double the_I[3][3] );
198    
# Line 246 | Line 207 | class DirectionalAtom : public Atom { (public)
207    double getIzx( void ) { return Izx; }
208    double getIzy( void ) { return Izy; }
209    double getIzz( void ) { return Izz; }
249 –  
210  
211 <  double getMu( void ) { return mu[index]; }
212 <  void setMu( double the_mu ) { mu[index] = the_mu; }
211 >  double getMu( void );
212 >  void setMu( double the_mu );
213  
214    void lab2Body( double r[3] );
215    void body2Lab( double r[3] );

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