MoutputPDB.c

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void outputMolPDB(molecule* mol, char* file_name)
{
 char current_line[80] = ""; char temporary[40] = "";
 char* curLine = current_line; char* temp = temporary;
 char* resName; char* atmName;
 file = myfopen(file_name,"w"); 
 for(i = 0; i < resTot; i++)
 {
  resName = (*((*mol).r+i)).N;
  resNum = (*((*mol).r+i)).n;
  atmTot = (*((*mol).r+i)).na;
  for(j = 0; j < atmTot; j++)
  {
   curAtm = (*((*((*mol).r+i)).a+j));
   atmName = curAtm.N;
   strcpy(curLine,"");
   strcat(curLine,"ATOM");

   sprintf(temp,"%d", curAtm.n);
   //Based on how large the atom # is, depends on the # of spaces
   strcat(curLine,spacing(strlen(temp),7));
   //"ATOM atom# atom_name"
   sprintf(temp,"%d  %s", curAtm.n, atmName);
   strcat(curLine,temp);
   
   //Based on how many char are in the residue name, "   " spaces 
   strcat(curLine,spacing(strlen(atmName),4));
   //"ATOM atom# atom_name res_name"
   strcat(curLine,resName);
   
   sprintf(temp,"%d",resNum);
   //Based on how large the residue # is, "              " spaces
   strcat(curLine,spacing(strlen(temp),6));
   //"ATOM atom# atom_name res_name res#"
   strcat(curLine,temp);
   
   sprintf(temp,"%.3lf",curAtm.x.i);
   //Based on how large the x cordinate is, "            " spaces
   strcat(curLine,spacing(strlen(temp),12));
   //"ATOM atom# atom_name res_name x"
   strcat(curLine,temp);

   sprintf(temp,"%.3lf",curAtm.x.j);
   //Based on how large the y cordinate is, "            " spaces
   strcat(curLine,spacing(strlen(temp),8));
   //"ATOM atom# atom_name res_name x y"
   strcat(curLine,temp);

   sprintf(temp,"%.3lf",curAtm.x.k);
   //Based on how large the z cordinate is, "            " spaces
   strcat(curLine,spacing(strlen(temp),8));
   //"ATOM atom# atom_name res_name x y z 1.00 0.00"
   sprintf(temp,"%.3lf  1.00  0.00",curAtm.x.k);
   strcat(curLine,temp);

   //Output the line to the new .pbd file
   fprintf(file,"%s\n",curLine);
  }
 }
 fclose(file);
}