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root/group/trunk/OOPSE/libmdtools/Atom.hpp
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Comparing trunk/OOPSE/libmdtools/Atom.hpp (file contents):
Revision 597 by mmeineke, Mon Jul 14 21:28:54 2003 UTC vs.
Revision 631 by chuckv, Thu Jul 17 19:25:51 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 95 | Line 105 | class Atom{ (public)
105    void seVDW( void )        { is_VDW = 1; is_LJ = 0; }
106    int isVDW( void )    { return is_VDW; }
107  
108 +  void setEAM( void ) { is_EAM = 1; }
109 +  int  isEAM( void ) { return is_EAM; }
110 +
111    virtual int isDirectional( void ) = 0;
112  
113  
# Line 121 | Line 134 | class Atom{ (public)
134    int has_dipole; // dipole boolean
135    int is_VDW;    // VDW boolean
136    int is_LJ;    // LJ boolean
137 +  int is_EAM; //EAM boolean
138  
139   #ifdef IS_MPI
140    int myGlobalIndex;
# Line 161 | Line 175 | class DirectionalAtom : public Atom { (public)
175    void setSSD( int value) { ssdIdentity = value; }
176    int isSSD(void) {return ssdIdentity; }
177  
164 –  void setA( double the_A[3][3] );
165 –
166 –  void setI( double the_I[3][3] );
167 –
168 –  void setQ( double the_q[4] );
178    
179    void setEuler( double phi, double theta, double psi );
180 +
181 +  double getSUx( void ) { return sux; }
182 +  double getSUy( void ) { return suy; }
183 +  double getSUz( void ) { return suz; }
184    
185    void setSUx( double the_sux ) { sux = the_sux; }
186    void setSUy( double the_suy ) { suy = the_suy; }
187    void setSUz( double the_suz ) { suz = the_suz; }
188  
176 –  void setJx( double the_jx ) { jx = the_jx; }
177 –  void setJy( double the_jy ) { jy = the_jy; }
178 –  void setJz( double the_jz ) { jz = the_jz; }
179 –    
180 –  void addTx( double the_tx ) { trq[offsetX] += the_tx;}
181 –  void addTy( double the_ty ) { trq[offsetY] += the_ty;}
182 –  void addTz( double the_tz ) { trq[offsetZ] += the_tz;}
183 –
189    void zeroForces() {
190      frc[offsetX] = 0.0;
191      frc[offsetY] = 0.0;
# Line 192 | Line 197 | class DirectionalAtom : public Atom { (public)
197    }
198  
199    void getA( double the_A[3][3] ); // get the full rotation matrix
200 +  void setA( double the_A[3][3] );
201  
196 –  double getSUx( void ) { return sux; }
197 –  double getSUy( void ) { return suy; }
198 –  double getSUz( void ) { return suz; }
199 –
202    void getU( double the_u[3] ); // get the unit vetor
203 +  void updateU( void );
204 +
205    void getQ( double the_q[4] ); // get the quanternions
206 +  void setQ( double the_q[4] );
207  
208 +  void getJ( double theJ[3] );
209 +  void setJ( double theJ[3] );
210 +
211    double getJx( void ) { return jx; }
212    double getJy( void ) { return jy; }
213    double getJz( void ) { return jz; }
214  
215 <  double getTx( void ) { return trq[offsetX];}
216 <  double getTy( void ) { return trq[offsetY]; }
217 <  double getTz( void ) { return trq[offsetZ]; }
215 >  void setJx( double the_jx ) { jx = the_jx; }
216 >  void setJy( double the_jy ) { jy = the_jy; }
217 >  void setJz( double the_jz ) { jz = the_jz; }
218  
219 +  void getTrq( double theT[3] );
220 +  void addTrq( double theT[3] );
221 +
222 +  //  double getTx( void ) { return trq[offsetX];}
223 +  //  double getTy( void ) { return trq[offsetY]; }
224 +  //  double getTz( void ) { return trq[offsetZ]; }
225 +
226 +  void addTx( double the_tx ) { trq[offsetX] += the_tx;}
227 +  void addTy( double the_ty ) { trq[offsetY] += the_ty;}
228 +  void addTz( double the_tz ) { trq[offsetZ] += the_tz;}
229 +
230 +  void setI( double the_I[3][3] );
231 +  void getI( double the_I[3][3] );
232 +  
233    double getIxx( void ) { return Ixx; }
234    double getIxy( void ) { return Ixy; }
235    double getIxz( void ) { return Ixz; }
# Line 219 | Line 241 | class DirectionalAtom : public Atom { (public)
241    double getIzx( void ) { return Izx; }
242    double getIzy( void ) { return Izy; }
243    double getIzz( void ) { return Izz; }
244 +  
245  
246    double getMu( void ) { return mu[index]; }
247    void setMu( double the_mu ) { mu[index] = the_mu; }
248  
249    void lab2Body( double r[3] );
250    void body2Lab( double r[3] );
228 –  void updateU( void );
251  
252 +
253   private:
254    int dIndex;
255  

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