#include "MoreExtraAtomRecord.h"


void DivideAtomVects_1eq2Div3
  (ExtraAtomRecord ** A0, char * A0Rx,
   ExtraAtomRecord ** B0, char * B0Ry,
   ExtraAtomRecord ** C0, char * C0Rz,
   int n)
{
  char  
    * A0R = (char *) *A0 ,
    * B0R = (char *) *B0 ,
    * C0R = (char *) *C0 ;
  int
    Ainc    = A0Rx  - A0R,
    Binc    = B0Ry -  B0R,
    Cinc    = C0Rz -  C0R,
    i ;
  
  if (n <= 0)
    STDERR("ERROR! n <= 0");
  if (Binc <= 0)
    STDERR("ERROR! Binc <= 0");
  if (Ainc <= 0) 
    STDERR("ERROR! Ainc <= 0");
  for(i=0; i<n; i++) {
    ExtraAtomRecord 
      ** Ai = A0 + i,
      ** Bi = B0 + i,
      ** Ci = C0 + i;
    double 
      * dAiRx = (double *) ((char *) *Ai + Ainc),
      * dBiRy = (double *) ((char *) *Bi + Binc),
      * dCiRz = (double *) ((char *) *Ci + Cinc);
    if (*dCiRz != 0) 
      *dAiRx = *dBiRy / *dCiRz;
    else 
      *dAiRx = 0 ;
  }
}

void MultiplyAtomVects_1eq2times3
  (ExtraAtomRecord ** A0, char * A0Rx,
   ExtraAtomRecord ** B0, char * B0Ry,
   ExtraAtomRecord ** C0, char * C0Rz,
   int n)
{
  char  
    * A0R = (char *) *A0 ,
    * B0R = (char *) *B0 ,
    * C0R = (char *) *C0 ;
  int
    Ainc    = A0Rx  - A0R,
    Binc    = B0Ry -  B0R,
    Cinc    = C0Rz -  C0R,
    i ;
  
  if (n <= 0)
    STDERR("ERROR! n <= 0");
  if (Binc <= 0)
    STDERR("ERROR! Binc <= 0");
  if (Ainc <= 0) 
    STDERR("ERROR! Ainc <= 0");
  for(i=0; i<n; i++) {
    ExtraAtomRecord 
      ** Ai = A0 + i,
      ** Bi = B0 + i,
      ** Ci = C0 + i;
    double 
      * dAiRx = (double *) ((char *) *Ai + Ainc),
      * dBiRy = (double *) ((char *) *Bi + Binc),
      * dCiRz = (double *) ((char *) *Ci + Cinc);
    if (*dCiRz != 0) 
      *dAiRx = *dBiRy * *dCiRz;
    else 
      *dAiRx = 0 ;
  }
}

void SubtractAtomVects_1eq2Minus3
  (ExtraAtomRecord ** A0, char * A0Rx,
   ExtraAtomRecord ** B0, char * B0Ry,
   ExtraAtomRecord ** C0, char * C0Rz,
   int n)
{
  char  
    * A0R = (char *) *A0 ,
    * B0R = (char *) *B0 ,
    * C0R = (char *) *C0 ;
  int
    Ainc    = A0Rx  - A0R,
    Binc    = B0Ry -  B0R,
    Cinc    = C0Rz -  C0R,
    i ;
  
  if (n <= 0)
    STDERR("ERROR! n <= 0");
  if (Binc <= 0)
    STDERR("ERROR! Binc <= 0");
  if (Ainc <= 0) 
    STDERR("ERROR! Ainc <= 0");
  for(i=0; i<n; i++) {
    ExtraAtomRecord 
      ** Ai = A0 + i,
      ** Bi = B0 + i,
      ** Ci = C0 + i;
    double 
      * dAiRx = (double *) ((char *) *Ai + Ainc),
      * dBiRy = (double *) ((char *) *Bi + Binc),
      * dCiRz = (double *) ((char *) *Ci + Cinc);
    *dAiRx = *dBiRy - * dCiRz;
  }
}

void WriteExtraAtomRecord
(FILE * stream, atom_record * a, ExtraAtomRecord * e, int n, int format)
{
# define SHORT_STRING_09 "%4.4s%c%3.3s %c%4d%c "
# define SHORT_STRING_10 " %3.3s%c%3.3s %c%4d%c"
# define SPACE_CHAIN ' '
  int i;
  if (format & IO_ONLY_SELECTED && 
      (a->flags & FLAG_1_DESELECT || 
       a->flags & FLAG_2_DESELECT)) 
    return ;
  else {
    char ch = (a->chain == ' ' ? SPACE_CHAIN : a->chain);
    fprintf(stream ,a->name[3] == '\0' ?
	    SHORT_STRING_09 
	    :  SHORT_STRING_10 ,
	    a->name, 
	    a->extraflag, a->resname, ch,
	    a->resnum, a->x_char) ;
    fprintf(stream," || ");
    for (i=0; i<n; i++) 
      fprintf(stream," %8.3f",e->d[i]);
    fprintf(stream,"\n");
  }
# undef SHORT_STRING_09 
# undef SHORT_STRING_10 
}

void WriteExtraAtomRecords 
(FILE * stream, file_records * f, ExtraAtomRecord ** E, int n, int format)
{
  int ii;
  for (ii=0; ii< f->atomnum; ii++)
    WriteExtraAtomRecord(stream,f->atoms[ii],E[ii],n, format);
}


void RadiiToB(file_records * f)
{
  int ii;
  for (ii = 0; ii<f->atomnum; ii++) {
    atom_record * a = f->atoms[ii];
    atom_definition *ad = a->definition ;
    a->b = ad->eradius ;
  }
}


void CovVDWRadiiToOccB(file_records * f)
{
  int ii;
  for (ii = 0; ii<f->atomnum; ii++) {
    atom_record * a = f->atoms[ii];
    atom_definition *ad = a->definition ;
    a->occ = ad->covalent ;
    a->b = ad->vdw ;
  }
}

void AbsB(file_records * f)
{
  int ii;
  for (ii = 0; ii<f->atomnum; ii++) {
    atom_record * a = f->atoms[ii];
    a->b = abs(a->b);
  }
}

void WriteLargeExtraAtomRecord
(FILE * stream, atom_record * a, LargeExtraAtomRecord * e, int n, int format, char c)
{
# define SHORT_STRING_09 "%4.4s%c%3.3s %c%4d%c "
# define SHORT_STRING_10 " %3.3s%c%3.3s %c%4d%c"
  int i;
  if (format & IO_ONLY_SELECTED && 
      (a->flags & FLAG_1_DESELECT || 
       a->flags & FLAG_2_DESELECT)) 
    return ;
  else {
    char ch = (a->chain == ' ' ? c : a->chain);
    fprintf(stream ,a->name[3] == '\0' ?
	    SHORT_STRING_09 
	    :  SHORT_STRING_10 ,
	    a->name, 
	    a->extraflag, a->resname, ch,
	    a->resnum, a->x_char) ;
    fprintf(stream," || ");
    if (n>NUMBER_OBJECTS_LARGE_EXTRA_ATOM_RECORD) 
      STDERR("Off the edge.... you asked me to print too much...");
    for (i=0; i<n; i++) 
      fprintf(stream," %8.3f",e->d[i]);
    for (i=0; i<NUMBER_OBJECTS_LARGE_EXTRA_ATOM_RECORD; i++) 
      if (e->s[i] != NULL) {
	fprintf(stream," %6s",e->s[i]);
      }
    fprintf(stream,"\n");
  }
# undef SHORT_STRING_09 
# undef SHORT_STRING_10 
}

void WriteLargeExtraAtomRecords 
(FILE * stream, file_records * f, LargeExtraAtomRecord ** E, int n, int format, char c)
{
  int ii;
  fprintf(stream,"# %19s"," ");
  for (ii=0; ii<n; ii++) 
    fprintf(stream," %7d",ii);
  fprintf(stream,"\n");
  for (ii=0; ii< f->atomnum; ii++)
    WriteLargeExtraAtomRecord(stream,f->atoms[ii],E[ii],n, format, c );
}

void ScalarToAtomVects
  (ExtraAtomRecord ** A0, char * A0Rx, int n, double t)
{
  char * A0R = (char *) *A0 ;
  int
    Ainc    = A0Rx  - A0R,
    i ;
  
  if (n <= 0)
    STDERR("ERROR! n <= 0");
  if (Ainc <= 0)
    STDERR("ERROR! Ainc <= 0");

  for(i=0; i<n; i++) {
    ExtraAtomRecord ** Ai = A0 + i;
    double * dAiRx = (double *) ((char *) *Ai + Ainc) ;
    *dAiRx = t ;
  }
}

void DefaultInitExtraAtomRecordsToScalar
(ExtraAtomRecord ** e, int rows, double val)
{
  int i;
  assert(e != NULL);
  for (i=0; i< EXTRA_ATOM_RECORD_SIZE; i++) {
    SCALAR_TO_ATOM_VECTS(e,d[i],rows,val); 
  }
}