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root/group/trunk/OOPSE/libmdtools/Atom.hpp
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Comparing trunk/OOPSE/libmdtools/Atom.hpp (file contents):
Revision 413 by mmeineke, Wed Mar 26 21:54:49 2003 UTC vs.
Revision 611 by gezelter, Tue Jul 15 17:10:50 2003 UTC

# Line 36 | Line 36 | class Atom{ (public)
36    static double* getMuArray( void ) { return mu; }
37    static double* getUlArray( void ) { return ul; }
38    
39 +  void getPos( double theP[3] );
40 +  void setPos( double theP[3] );
41 +
42    double getX() const {return pos[offsetX];}
43    double getY() const {return pos[offsetY];}
44    double getZ() const {return pos[offsetZ];}
# Line 43 | Line 46 | class Atom{ (public)
46    void setY(double y) {pos[offsetY] = y;}
47    void setZ(double z) {pos[offsetZ] = z;}
48    
49 +  void getVel( double theV[3] );
50 +  void setVel( double theV[3] );
51 +
52    double get_vx() const  {return vel[offsetX];}
53    double get_vy() const  {return vel[offsetY];}
54    double get_vz() const  {return vel[offsetZ];}
# Line 50 | Line 56 | class Atom{ (public)
56    void set_vy(double vy) {vel[offsetY] = vy;}
57    void set_vz(double vz) {vel[offsetZ] = vz;}
58    
59 +
60 +  void getFrc( double theF[3] );
61 +  void addFrc( double theF[3] );
62 +
63    double getFx() const   {return frc[offsetX];}
64    double getFy() const   {return frc[offsetY];}
65    double getFz() const   {return frc[offsetZ];}
# Line 154 | Line 164 | class DirectionalAtom : public Atom { (public)
164    }
165    virtual ~DirectionalAtom() {}
166  
167 +  void printAmatIndex( void );
168 +
169    int isDirectional(void) { return 1; }
170    
171    void setSSD( int value) { ssdIdentity = value; }
172    int isSSD(void) {return ssdIdentity; }
173  
162 –  void setA( double the_A[3][3] );
163 –
164 –  void setI( double the_I[3][3] );
165 –
166 –  void setQ( double the_q[4] );
174    
175    void setEuler( double phi, double theta, double psi );
176 +
177 +  double getSUx( void ) { return sux; }
178 +  double getSUy( void ) { return suy; }
179 +  double getSUz( void ) { return suz; }
180    
181    void setSUx( double the_sux ) { sux = the_sux; }
182    void setSUy( double the_suy ) { suy = the_suy; }
183    void setSUz( double the_suz ) { suz = the_suz; }
184  
174 –  void setJx( double the_jx ) { jx = the_jx; }
175 –  void setJy( double the_jy ) { jy = the_jy; }
176 –  void setJz( double the_jz ) { jz = the_jz; }
177 –    
178 –  void addTx( double the_tx ) { trq[offsetX] += the_tx;}
179 –  void addTy( double the_ty ) { trq[offsetY] += the_ty;}
180 –  void addTz( double the_tz ) { trq[offsetZ] += the_tz;}
181 –
185    void zeroForces() {
186      frc[offsetX] = 0.0;
187      frc[offsetY] = 0.0;
# Line 189 | Line 192 | class DirectionalAtom : public Atom { (public)
192      trq[offsetZ] = 0.0;
193    }
194  
192 –  double getAxx( void ) { return Amat[Axx]; }
193 –  double getAxy( void ) { return Amat[Axy]; }
194 –  double getAxz( void ) { return Amat[Axz]; }
195 –  
196 –  double getAyx( void ) { return Amat[Ayx]; }
197 –  double getAyy( void ) { return Amat[Ayy]; }
198 –  double getAyz( void ) { return Amat[Ayz]; }
199 –  
200 –  double getAzx( void ) { return Amat[Azx]; }
201 –  double getAzy( void ) { return Amat[Azy]; }
202 –  double getAzz( void ) { return Amat[Azz]; }
203 –
195    void getA( double the_A[3][3] ); // get the full rotation matrix
196 +  void setA( double the_A[3][3] );
197  
206 –  double getSUx( void ) { return sux; }
207 –  double getSUy( void ) { return suy; }
208 –  double getSUz( void ) { return suz; }
209 –
198    void getU( double the_u[3] ); // get the unit vetor
199 +  void updateU( void );
200 +
201    void getQ( double the_q[4] ); // get the quanternions
202 +  void setQ( double the_q[4] );
203  
204 +  void getJ( double theJ[3] );
205 +  void setJ( double theJ[3] );
206 +
207    double getJx( void ) { return jx; }
208    double getJy( void ) { return jy; }
209    double getJz( void ) { return jz; }
210  
211 <  double getTx( void ) { return trq[offsetX];}
212 <  double getTy( void ) { return trq[offsetY]; }
213 <  double getTz( void ) { return trq[offsetZ]; }
211 >  void setJx( double the_jx ) { jx = the_jx; }
212 >  void setJy( double the_jy ) { jy = the_jy; }
213 >  void setJz( double the_jz ) { jz = the_jz; }
214  
215 +  void getTrq( double theT[3] );
216 +  void addTrq( double theT[3] );
217 +
218 +  //  double getTx( void ) { return trq[offsetX];}
219 +  //  double getTy( void ) { return trq[offsetY]; }
220 +  //  double getTz( void ) { return trq[offsetZ]; }
221 +
222 +  void addTx( double the_tx ) { trq[offsetX] += the_tx;}
223 +  void addTy( double the_ty ) { trq[offsetY] += the_ty;}
224 +  void addTz( double the_tz ) { trq[offsetZ] += the_tz;}
225 +
226 +  void setI( double the_I[3][3] );
227 +  void getI( double the_I[3][3] );
228 +  
229    double getIxx( void ) { return Ixx; }
230    double getIxy( void ) { return Ixy; }
231    double getIxz( void ) { return Ixz; }
# Line 229 | Line 237 | class DirectionalAtom : public Atom { (public)
237    double getIzx( void ) { return Izx; }
238    double getIzy( void ) { return Izy; }
239    double getIzz( void ) { return Izz; }
240 +  
241  
242    double getMu( void ) { return mu[index]; }
243    void setMu( double the_mu ) { mu[index] = the_mu; }
244  
245    void lab2Body( double r[3] );
246    void body2Lab( double r[3] );
238 –  void updateU( void );
247  
248 +
249   private:
250    int dIndex;
251  

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