--- trunk/OOPSE/libmdtools/Atom.hpp	2003/07/14 21:28:54	597
+++ trunk/OOPSE/libmdtools/Atom.hpp	2003/07/14 21:48:43	599
@@ -36,6 +36,9 @@ class Atom{ (public)
   static double* getMuArray( void ) { return mu; }
   static double* getUlArray( void ) { return ul; }
   
+  void getPos( double theP[3] );
+  void setPos( double theP[3] );
+
   double getX() const {return pos[offsetX];}
   double getY() const {return pos[offsetY];}
   double getZ() const {return pos[offsetZ];}
@@ -43,6 +46,9 @@ class Atom{ (public)
   void setY(double y) {pos[offsetY] = y;}
   void setZ(double z) {pos[offsetZ] = z;}
   
+  void getVel( double theV[3] );
+  void setVel( double theV[3] );
+
   double get_vx() const  {return vel[offsetX];}
   double get_vy() const  {return vel[offsetY];}
   double get_vz() const  {return vel[offsetZ];}
@@ -50,6 +56,10 @@ class Atom{ (public)
   void set_vy(double vy) {vel[offsetY] = vy;}
   void set_vz(double vz) {vel[offsetZ] = vz;}
   
+
+  void getFrc( double theF[3] );
+  void addFrc( double theF[3] );
+
   double getFx() const   {return frc[offsetX];}
   double getFy() const   {return frc[offsetY];}
   double getFz() const   {return frc[offsetZ];}
@@ -161,26 +171,17 @@ class DirectionalAtom : public Atom { (public)
   void setSSD( int value) { ssdIdentity = value; }
   int isSSD(void) {return ssdIdentity; }
 
-  void setA( double the_A[3][3] );
-
-  void setI( double the_I[3][3] );
-
-  void setQ( double the_q[4] );
   
   void setEuler( double phi, double theta, double psi );
+
+  double getSUx( void ) { return sux; }
+  double getSUy( void ) { return suy; }
+  double getSUz( void ) { return suz; }
   
   void setSUx( double the_sux ) { sux = the_sux; }
   void setSUy( double the_suy ) { suy = the_suy; }
   void setSUz( double the_suz ) { suz = the_suz; }
 
-  void setJx( double the_jx ) { jx = the_jx; }
-  void setJy( double the_jy ) { jy = the_jy; }
-  void setJz( double the_jz ) { jz = the_jz; }
-    
-  void addTx( double the_tx ) { trq[offsetX] += the_tx;}
-  void addTy( double the_ty ) { trq[offsetY] += the_ty;}
-  void addTz( double the_tz ) { trq[offsetZ] += the_tz;}
-
   void zeroForces() {
     frc[offsetX] = 0.0; 
     frc[offsetY] = 0.0; 
@@ -192,22 +193,39 @@ class DirectionalAtom : public Atom { (public)
   }
 
   void getA( double the_A[3][3] ); // get the full rotation matrix
+  void setA( double the_A[3][3] );
 
-  double getSUx( void ) { return sux; }
-  double getSUy( void ) { return suy; }
-  double getSUz( void ) { return suz; }
-
   void getU( double the_u[3] ); // get the unit vetor
+  void updateU( void );
+
   void getQ( double the_q[4] ); // get the quanternions
+  void setQ( double the_q[4] );
  
+  void getJ( double theJ[3] );
+  void setJ( double theJ[3] );
+
   double getJx( void ) { return jx; } 
   double getJy( void ) { return jy; }
   double getJz( void ) { return jz; }
 
+  void setJx( double the_jx ) { jx = the_jx; }
+  void setJy( double the_jy ) { jy = the_jy; }
+  void setJz( double the_jz ) { jz = the_jz; }
+
+  void getTrq( double theT[3] );
+  void addTrq( double theT[3] );
+
   double getTx( void ) { return trq[offsetX];} 
   double getTy( void ) { return trq[offsetY]; }
   double getTz( void ) { return trq[offsetZ]; }
 
+  void addTx( double the_tx ) { trq[offsetX] += the_tx;}
+  void addTy( double the_ty ) { trq[offsetY] += the_ty;}
+  void addTz( double the_tz ) { trq[offsetZ] += the_tz;}
+
+  void setI( double the_I[3][3] );
+  void getI( double the_I[3][3] );
+  
   double getIxx( void ) { return Ixx; } 
   double getIxy( void ) { return Ixy; }
   double getIxz( void ) { return Ixz; }
@@ -219,14 +237,15 @@ class DirectionalAtom : public Atom { (public)
   double getIzx( void ) { return Izx; } 
   double getIzy( void ) { return Izy; }
   double getIzz( void ) { return Izz; }
+  
 
   double getMu( void ) { return mu[index]; }
   void setMu( double the_mu ) { mu[index] = the_mu; }
 
   void lab2Body( double r[3] );
   void body2Lab( double r[3] );
-  void updateU( void );
 
+
 private:
   int dIndex;