File: count_template_res.c

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/* Copyright (C) 2001 Damir Zucic */

/*=============================================================================

			    count_template_res.c

Purpose:
	Count the template residues.

Input:
	(1) Pointer to RuntimeS structure, with template atoms.

Output:
	(1) Return value.

Return value:
	(1) The number of template residues (positive or zero).

Notes:
	(1) The function which calls this function should check are there
	    any atoms at all. Thus, there should be at least one atom.

	(2) Some hetero atoms may be counted  as separate residues.  This
	    is typical for solvent molecules.

========includes:============================================================*/

#include <stdio.h>

#include <X11/Xlib.h>
#include <X11/Xutil.h>
#include <X11/Xos.h>
#include <X11/Xatom.h>

#include "defines.h"
#include "typedefs.h"

/*======count template residues:=============================================*/

int CountTemplateResidues_ (RuntimeS *runtimeSP)
{
int		template_residuesN = 0;
int		template_atomI, template_atomsN;
RawAtomS	*raw_atomSP;
int		previous_residueI = -9999, current_residueI;
int		previous_insertion_code = '\0', current_insertion_code;

/* Prepare the number of template atoms: */
template_atomsN = runtimeSP->template_atomsN;

/* Scan the template atoms: */
for (template_atomI = 0; template_atomI < template_atomsN; template_atomI++)
	{
	/* Pointer to raw atomic data: */
	raw_atomSP = &(runtimeSP->template_atomSP + template_atomI)->raw_atomS;

	/* Copy the residue sequence number and residue insertion code: */
	current_residueI = raw_atomSP->residue_sequenceI;
	current_insertion_code = raw_atomSP->residue_insertion_code;

	/* Compare the current residue sequence number with the old one */
	/* and  the current residue insertion code  with the  old code: */
	if ((current_residueI == previous_residueI) &&
	    (current_insertion_code == previous_insertion_code)) continue;

	/* If this point is reached,  the current sequence number */
	/* is different from the previous one, or insertion codes */
	/* are different. This means that a new residue is found: */
	template_residuesN++;

	/* Update the residue sequence index and residue insertion code: */
	previous_residueI = current_residueI;
	previous_insertion_code = current_insertion_code;
	}

/* Return the number of residues: */
return template_residuesN;
}

/*===========================================================================*/