# include "NFracSurf.h"

void NPrintResidueRecord (FILE * ff, residue_record * r)
{
  {
    fprintf(ff,"%7s%4d %-4s %-4s%c%4d%c","RESIDUE",r->index,
	 "X",r->resname,r->chain,r->number,r->x_char);
    fprintf(ff," : %6d -> %6d : %8x %8x",
	   r->start,r->end,r->flags,r->file);
    if (r->restype != NULL) {
      fprintf(ff," : %3s = %3d (%3d atoms)",
	     r->restype->name,r->restype->index,r->restype->atomnum);
    }
    fprintf(ff,"\n");
    if (r->ca != NULL) 
      write_pdb_record(ff,r->ca,0);
  }
}

static void SelectTriPeptide
(int SelectP, residue_record * r1,residue_record * r2, residue_record * r3)
# define TRIPEP_SELECT(a,b) \
  if(SelectP){\
    SWITCH_OFF(a,b);\
  } else {\
    SWITCH_ON(a,b);\
  }
{
  int ii;
  if (r1 != NULL) {
    if (r1->ca && r1->c && r1->n && r1->o) {
      TRIPEP_SELECT(r1->ca,FLAG_1_DESELECT);
      TRIPEP_SELECT(r1->c, FLAG_1_DESELECT);
      TRIPEP_SELECT(r1->n, FLAG_1_DESELECT);
      TRIPEP_SELECT(r1->o, FLAG_1_DESELECT);
      TRIPEP_SELECT(r1->ca,FLAG_2_DESELECT);
      TRIPEP_SELECT(r1->c, FLAG_2_DESELECT);
      TRIPEP_SELECT(r1->n, FLAG_2_DESELECT);
      TRIPEP_SELECT(r1->o, FLAG_2_DESELECT);
    } else {
      STDERR("SelectTriPeptide(): r1->{ca,c,n,o} == 0");
      NPrintResidueRecord(stderr,r1);
    }
  }
  if (r3 != NULL) {
    if (r3->ca && r3->c && r3->n && r3->o) {
      TRIPEP_SELECT(r3->ca,FLAG_1_DESELECT);
      TRIPEP_SELECT(r3->c, FLAG_1_DESELECT);
      TRIPEP_SELECT(r3->n, FLAG_1_DESELECT);
      TRIPEP_SELECT(r3->o, FLAG_1_DESELECT);
      TRIPEP_SELECT(r3->ca,FLAG_2_DESELECT);
      TRIPEP_SELECT(r3->c, FLAG_2_DESELECT);
      TRIPEP_SELECT(r3->n, FLAG_2_DESELECT);
      TRIPEP_SELECT(r3->o, FLAG_2_DESELECT);
    } else {
      STDERR("SelectTriPeptide(): r3->{ca,c,n,o} == 0");
      NPrintResidueRecord(stderr,r3);
    }
  }
  if (r2 != NULL) {
    atom_record **atoms = r2->file->atoms ;
    for(ii = r2->start; ii< r2->end ; ii++) {
      atom_record *a = atoms[ii] ;
      TRIPEP_SELECT(a,FLAG_1_DESELECT);
      TRIPEP_SELECT(a,FLAG_2_DESELECT);
    }
  }
# undef TRIPEP_SELECT
}

static void Find_FracSurf_ForTriPeptide
(residue_record * r1,residue_record * r2, residue_record * r3, double probe)
{
  int ii;
  SelectTriPeptide(1,r1,r2,r3);
  
# ifdef OFF
  PrintAtomFlags(r2->ca); 
  write_pdb_file(stderr,r2->file,IO_SHORT|IO_ONLY_SELECTED);
# endif
  
  calculate_surface(r2->file,probe);
  
  if (r2 != NULL) {
    atom_record **atoms = r2->file->atoms ;
    int ii;
    for(ii = r2->start; ii< r2->end ; ii++) {
      atom_record *a = atoms[ii] ;
      a->occ = a->surface ;                        /* ->occ = ->v[4] = GXG_ASA */
    }
  }
  SelectTriPeptide(0,r1,r2,r3);
}


void Find_FracSurf_ForFile
(file_records * f, double probe, double FracThresh, double SurfThresh)
{
  int ii,jj;
  int n = f->atomnum ;
  FlagOffEverywhere(f,FLAG_1_DESELECT);
  FlagOnForWaters(f,FLAG_1_DESELECT);

  FlagOffEverywhere(f,FLAG_2_DESELECT);
  FlagOnForWaters(f,FLAG_2_DESELECT);


  SCALAR_TO_ATOM_VECTS(f->atoms,occ,n,-2); 
  SCALAR_TO_ATOM_VECTS(f->atoms,b,n,-2); 
  SCALAR_TO_ATOM_VECTS(f->atoms,surface,n,-2); 
  SCALAR_TO_ATOM_VECTS(f->atoms,volume,n,-2); 
  /* ->occ = ->b = ->volume = ->surface = -1 */

  calculate_surface(f,probe);
  /* ->volume = ->v[7] = ASA */
  COPY_ATOM_VECTS_1TO2(f->atoms,surface,f->atoms,volume,n); 
  SCALAR_TO_ATOM_VECTS(f->atoms,surface,n,-3); 
  {
    int * resnum_vector = f->resnum ;
    residue_record ***residues = f->residues ;
    residue_record * PreviousResidue = NULL ;
    
    FlagOnEverywhere(f,FLAG_1_DESELECT);
    FlagOnEverywhere(f,FLAG_2_DESELECT);
    
    for(ii =0 ; ii< 128; ii++) {
      int limit = resnum_vector[ii] ; 
#     ifdef OFF
      fprintf(stderr,"ii = %4c = %d  limit = %4d\n",ii,ii,limit);
#     endif
      if(limit > 2) {
	residue_record **chain_residues =  residues[ii] ;
	assert(chain_residues[0]->file = f);
	for(jj = 1 ; jj< limit -1 ; jj++) {
	  Find_FracSurf_ForTriPeptide
	    (chain_residues[jj-1],chain_residues[jj],chain_residues[jj+1],probe);
	}
	Find_FracSurf_ForTriPeptide(NULL,chain_residues[0],chain_residues[1],probe);
	Find_FracSurf_ForTriPeptide
	  (chain_residues[limit-2],chain_residues[limit-1],NULL,probe);
      }
    }
  }
  for (ii=0; ii<f->atomnum; ii++) {
    atom_record * a = f->atoms[ii];
    a->dumm_solvents = 0;
    a->surface = a->occ ;
    if (a->surface == -2 || a->volume == -2) {
      a->occ = -1 ;
    } else {
      if (a->surface != 0) {
	a->b   = a->volume / a->surface ;                /* ->b   = ->v[5] = FracSurf */ 
      } else {
	a->b   = 0 ;
      }
      if (a->volume <= SurfThresh) {
	a->occ = 1;
      } else {
	if (a->b < FracThresh) {
	  a->occ = 2 ;
	} else {
	  a->occ = 3 ;
	}
      }
    }
  }
}