# include "util.h"
# include "pdb.h"

/* 

O output :
! Lsq >  xyz(1) =     0.8081*x+    0.4756*y+    0.3475*z+   92.2785
! Lsq >  xyz(2) =    -0.4721*x+    0.8758*y+   -0.1007*z+   29.5923
! Lsq >  xyz(3) =    -0.3522*x+   -0.0827*y+    0.9322*z+    7.7962

SimpleDumpRT output:

 0.808105	 0.475592	 0.347534
-0.472112	 0.875769	-0.100690
-0.352247	-0.082707	 0.932246
92.278534	29.592318	 7.796243
 1.000000

*/

/*   =================                                              */
void RotateCoordinates(file_records * f, double ** R)
/*   =================                                              */
{
  int ii;
  for (ii=0; ii<f->atomnum; ii++) {
    atom_record * a = f->atoms[ii] ;
    double 
      X = a->x ,
      Y = a->y ,
      Z = a->z ;
    a->x = R[1][1] * X + R[1][2] * Y + R[1][3] * Z ;
    a->y = R[2][1] * X + R[2][2] * Y + R[2][3] * Z ;
    a->z = R[3][1] * X + R[3][2] * Y + R[3][3] * Z ;
  }
}

/*   ============                                                    */
void SimpleDumpRT(double **RotMat, double *TVect, double rms)
/*   ============                                                    */
{
# define FF "%9.6f" 
# define T  "\t"
  fprintf(stderr,"Rotation[3,3] \\n Translation[3] \\n RMS[1] \n");
  printf(FF T FF T FF "\n",RotMat[1][1],RotMat[1][2],RotMat[1][3]);
  printf(FF T FF T FF "\n",RotMat[2][1],RotMat[2][2],RotMat[2][3]);
  printf(FF T FF T FF "\n",RotMat[3][1],RotMat[3][2],RotMat[3][3]);
  printf(FF T FF T FF "\n",TVect[1],TVect[2],TVect[3]);
  printf(FF "\n",rms);
# undef FF
# undef T
}

/*   ====================                                              */
void TranslateCoordinates(file_records * f, double * T)
/*   ====================                                              */
{
  int ii;
  for (ii=0; ii<f->atomnum; ii++) {
    atom_record * a = f->atoms[ii] ;
    a->x += T[1];
    a->y += T[2];
    a->z += T[3];
  }
}