/** \file pdbformat.c 
 * Output in protein data bank (pdb) format
 \author  Marcel Arndt
   $Id: pdbformat.c,v 1.9 2006/03/30 22:19:52 foo Exp $
*/

#include<stdio.h>
#include<string.h>


#if 0
/** Output lines in PDB format.
 * The PDB line includes:
 * \param id atom serial number
 * \param atomname atom nam
 * \param residuename residue name
 * \param residuenr residue sequence number
 * \param x position X in Angstroem
 * \param y position X in Angstroem
 * \param z position X in Angstroem,
 * \param occupancy occupancy
 * \param tempfact temperature factor
 * \param segid segment identifier
 * \param elementsymbol element symbol
 * \param charge charge 
 */ 
static int WritePDBLine(FILE *f, unsigned id, const char* atomname, const char* residuename,
		 unsigned residuenr, double x, double y, double z,
		 double occupancy, double tempfact, const char* segid,
		 const char* elementsymbol, const char* charge)
{
    char atomname2[5];
    char residuename2[4];
    char segid2[5];
    char elementsymbol2[3];
    char charge2[3];

    if (id > 99999)
	id = 99999;

    if (strlen(atomname)>0 && 
	( ( atomname[0]=='0'                     ) || 
	  ( atomname[0]>='1' && atomname[0]<='9' )    ) ) 
	strncpy(atomname2, atomname, 4);
    else
	{
	atomname2[0] = ' ';
	strncpy(atomname2+1, atomname, 3);
	}
    atomname2[4] = '\0';

    strncpy(residuename2, residuename, 3);
    residuename2[3] = '\0';

    if (residuenr > 9999)
	residuenr = 9999;

    if (x < -999.999)
	x = -999.999;
    if (x > 9999.999)
	x = 9999.999;

    if (y < -999.999)
	y = -999.999;
    if (y > 9999.999)
	y = 9999.999;

    if (z < -999.999)
	z = -999.999;
    if (z > 9999.999)
	z = 9999.999;

    if (occupancy < -99.99)
	occupancy = -99.99;
    if (occupancy > 999.99)
	occupancy = 999.99;

    if (tempfact < -99.99)
	tempfact = -99.99;
    if (tempfact > 999.99)
	tempfact = 999.99;

    strncpy(segid2, segid, 4);
    segid2[4] = '\0';

    strncpy(elementsymbol2, elementsymbol, 2);
    elementsymbol2[2] = '\0';

    strncpy(charge2, charge, 2);
    charge2[2] = '\0';

    return fprintf(f, 
		   "ATOM  %5u %-4s %3s  %4u    %8.3f%8.3f%8.3f%6.2f%6.2f     %4s%2s%2s\n",
		   id,                /*<! atom serial number */
		   atomname2,         /*<! atom name */
		   residuename2,      /*<! residue name */
		   residuenr,         /*<! residue sequence number */
		   x,                 /*<! position X in Angstroem */
		   y,                 /*<! position Y in Angstroem */
		   z,                 /*<! position Z in Angstroem */
		   occupancy,         /*<! occupancy */
		   tempfact,          /*<! temperature factor */
		   segid2,            /*<! segment identifier */
		   elementsymbol2,    /*<! element symbol */
		   charge2);          /*<! charge */
}
#endif