/* converter from .dat file, from CSD to .pdb file
   Francois Savary, University of Geneva
*/

#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include <math.h>
#include <ctype.h>

FILE *open_file(char buffer[101],char type[5]);
char* get_name(char text[]);
char buffer[101],dumm[101],refcode[9],txtinfo[101],symetrypos[101],
     radiusvalue[101],nomat[100][6];
long sys,adat,nopr,nrad,nat,nsat,year,cella,cellb,cellc,cellA,cellB,cellC
     ,preca,precb,precc,precA,precB,precC,nline,nbat;
float x[100],y[100],z[100];
void ortho(float x[100],float y[100],float z[100],long cella,long cellb,
	      long cellc,long cellA,long cellB,long cellC, long nbat);
void writepdb(char nomat[100][6],float x[100],float y[100],
	            float z[100], char refcode[9]);


void main(void)
{
  register int i,j,k;
  char blank[21];
  FILE *inp;
  strcpy(buffer,get_name("nom input file : "));
  inp=open_file(buffer,"r");
  strcpy(blank,"                   ");
  while (fgets(buffer,100,inp))
    {
    sscanf(buffer,"%1c",dumm);
    if(!(strncmp(dumm,"#",1)))
      {
    sscanf(buffer+1,"%8c",refcode);
    sscanf(buffer+9,"%1c",dumm);
    sscanf(dumm,"%ld",&sys);strcpy(dumm,blank);
    sscanf(buffer+11,"%6c",dumm);
    sscanf(dumm,"%ld",&adat);strcpy(dumm,blank);
    sscanf(buffer+38,"%3c",dumm);
    sscanf(dumm,"%ld",&nopr);strcpy(dumm,blank);
    sscanf(buffer+41,"%3c",dumm);
    sscanf(dumm,"%ld",&nrad);strcpy(dumm,blank);
    sscanf(buffer+44,"%3c",dumm);
    sscanf(dumm,"%ld",&nat);strcpy(dumm,blank);
    sscanf(buffer+47,"%3c",dumm);
    sscanf(dumm,"%ld",&nsat);strcpy(dumm,blank);
    sscanf(buffer+78,"%2c",dumm);
    sscanf(dumm,"%ld",&year);strcpy(dumm,blank);
    fgets(buffer,100,inp);
    sscanf(buffer,"%6c",dumm);
    sscanf(dumm,"%ld",&cella);strcpy(dumm,blank);
    sscanf(buffer+6,"%6c",dumm);
    sscanf(dumm,"%ld",&cellb);strcpy(dumm,blank);
    sscanf(buffer+12,"%6c",dumm);
    sscanf(dumm,"%ld",&cellc);strcpy(dumm,blank);
    sscanf(buffer+18,"%6c",dumm);
    sscanf(dumm,"%ld",&cellA);strcpy(dumm,blank);
    sscanf(buffer+24,"%6c",dumm);
    sscanf(dumm,"%ld",&cellB);strcpy(dumm,blank);
    sscanf(buffer+30,"%6c",dumm);
    sscanf(dumm,"%ld",&cellC);strcpy(dumm,blank);
    sscanf(buffer+36,"%1c",dumm);
    sscanf(dumm,"%d",&preca);strcpy(dumm,blank);
    sscanf(buffer+37,"%1c",dumm);
    sscanf(dumm,"%d",&precb);strcpy(dumm,blank);
    sscanf(buffer+38,"%1c",dumm);
    sscanf(dumm,"%d",&precc);strcpy(dumm,blank);
    sscanf(buffer+39,"%1c",dumm);
    sscanf(dumm,"%d",&precA);strcpy(dumm,blank);
    sscanf(buffer+40,"%1c",dumm);
    sscanf(dumm,"%d",&precB);strcpy(dumm,blank);
    sscanf(buffer+41,"%1c",dumm);
    sscanf(dumm,"%d",&precC);strcpy(dumm,blank);
    fgets(txtinfo,100,inp);
    fgets(symetrypos,100,inp);
    fgets(radiusvalue,100,inp);
    nbat = nat + nsat;
    nline = nbat % 3;
    if (nline !=0)
      {
      k= (nbat / 3) + 1;
      for (i=0;i < k;i++)
	{
	  j= 3*i;
	  fgets(buffer,100,inp);
	  sscanf(buffer,"%5c",nomat+j);
	  sscanf(buffer+5,"%7c",dumm);
	  sscanf(dumm,"%f",x+j);strcpy(dumm,blank);
	  sscanf(buffer+12,"%7c",dumm);
	  sscanf(dumm,"%f",y+j);strcpy(dumm,blank);
	  sscanf(buffer+19,"%7c",dumm);
	  sscanf(dumm,"%f",z+j);strcpy(dumm,blank);
	  sscanf(buffer+27,"%5c",nomat+j+1);
	  sscanf(buffer+32,"%7c",dumm);
	  sscanf(dumm,"%f",x+j+1);strcpy(dumm,blank);
	  sscanf(buffer+39,"%7c",dumm);
	  sscanf(dumm,"%f",y+j+1);strcpy(dumm,blank);
	  sscanf(buffer+46,"%7c",dumm);
	  sscanf(dumm,"%f",z+j+1);strcpy(dumm,blank);
	  sscanf(buffer+54,"%5c",nomat+j+2);
	  sscanf(buffer+59,"%7c",dumm);
	  sscanf(dumm,"%f",x+j+2);strcpy(dumm,blank);
	  sscanf(buffer+66,"%7c",dumm);
	  sscanf(dumm,"%f",y+j+2);strcpy(dumm,blank);
	  sscanf(buffer+73,"%7c",dumm);
	  sscanf(dumm,"%f",z+j+2);strcpy(dumm,blank);
	}
    }
    else
      {
      k= (nbat / 3);
      for (i=0;i < k;i++)
	{

	  j= 3*i;
	  fgets(buffer,100,inp);
	  sscanf(buffer,"%5c",nomat+j);
	  sscanf(buffer+5,"%7c",dumm);
	  sscanf(dumm,"%f",x+j);strcpy(dumm,blank);
	  sscanf(buffer+12,"%7c",dumm);
	  sscanf(dumm,"%f",y+j);strcpy(dumm,blank);
	  sscanf(buffer+19,"%7c",dumm);
	  sscanf(dumm,"%f",z+j);strcpy(dumm,blank);
	  sscanf(buffer+27,"%5c",nomat+j+1);
	  sscanf(buffer+32,"%7c",dumm);
	  sscanf(dumm,"%f",x+j+1);strcpy(dumm,blank);
	  sscanf(buffer+39,"%7c",dumm);
	  sscanf(dumm,"%f",y+j+1);strcpy(dumm,blank);
	  sscanf(buffer+46,"%7c",dumm);
	  sscanf(dumm,"%f",z+j+1);strcpy(dumm,blank);
	  sscanf(buffer+54,"%5c",nomat+j+2);
	  sscanf(buffer+59,"%7c",dumm);
	  sscanf(dumm,"%f",x+j+2);strcpy(dumm,blank);
	  sscanf(buffer+66,"%7c",dumm);
	  sscanf(dumm,"%f",y+j+2);strcpy(dumm,blank);
	  sscanf(buffer+73,"%7c",dumm);
	  sscanf(dumm,"%f",z+j+2);strcpy(dumm,blank);


	}
    }
    ortho(x,y,z,cella,cellb,cellc,cellA,cellB,cellC,nbat);
    writepdb(nomat ,x,y,z,refcode);
  }
  }
  fclose(inp);
}

void ortho(float x[100],float y[100],float z[100],long cella,long cellb,
	      long cellc,long cellA,long cellB,long cellC, long nbat)
{
  register int i;
  float alp,bet,gam,cosa,cosb,cosg,sing,q,p,degrad,precaf,precbf,preccf;

  degrad = 1/57.29578;
  alp = cellA*exp(precA*log(10)*-1)*degrad;
  bet = cellB*degrad*exp(precB*log(10)*-1);
  gam = cellC*degrad*exp(precC*log(10)*-1);
  cosa = cos(alp);
  cosb = cos(bet);
  cosg = cos(gam);
  sing = sin(gam);
  q = (cosa-cosb*cosg) / sing;
  p = sqrt(1.-cosb*cosb-q*q);
  precaf=exp(preca*(-1*log(10)));
  precbf=exp(precb*(-1*log(10)));
  preccf=exp(precc*(-1*log(10)));
  for (i=0;i<nbat;i++)
    {
    x[i] = x[i]*1e-5*cella*precaf;
    y[i] = y[i]*1e-5*cellb*precbf;
    z[i] = z[i]*1e-5*cellc*preccf;
    x[i] += y[i]*cosg + z[i]*cosb;
    y[i] = y[i]*sing + z[i]*q;
    z[i] *= p;
  }
  return;
}


void writepdb(char nomat[100][6],float x[100],float y[100],
	            float z[100], char refcode[9])
{
  FILE *out;
  char blank[21];
  char file[11],nom[5],nom1[5];
  register int i,inom;
  strcpy(blank,"                   ");
  strncpy(file,blank,11);
  strncpy(file,refcode,6);
  strcpy(file+6,"\0");
  strcat(file,".pdb");
  out=open_file(file,"w");
  fprintf(out,"AUTHOR Francois Savary, csdpdb 1993\n");
  for (i=0;i<nbat;i++)
    {
   strncpy(nom,nomat[i],4);
   inom = isalpha(nom[1]);
   if (inom==0)
     {
    strcpy(nom1," \0");
    strncat(nom1,nom,3);
    strcpy(nom,nom1);
  }
   fprintf(out,"ATOM   %4d %4s NUL     0    %8.3f%8.3f%8.3f\n",
	      i,nom,x[i],y[i],z[i]);
 }
  fclose(out);
}


char* get_name(char text[])
{
  char name[101];
  printf("%s",text);
  gets(name);
  return(name);
}

FILE *open_file(char name[101],char type[5])
{
  FILE *Filename;

  if((Filename=fopen(name,type))==NULL) {
    printf("cannot open the file %s\n",name);
    exit(1);
  }
  return(Filename);
}