File: extract_o.c

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/* Copyright (C) 2001 Damir Zucic */

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

				extract_o.c

Purpose:
	Extract coordinates of the O atom for a given residue.

Input:
	(1) Pointer to VectorS structure,  where O coord. will be stored.
	(2) Pointer to AtomS structure,  pointing to the first element of
	    the atomic array.
	(3) Index of the first atom of a given residue.
	(4) Index of the last atom of a given residue.

Output:
	(1) VectorS structure filled with data.
	(2) Return value.

Return value:
	(1) The number of  successfully extracted vectors  (zero or one).

Notes:
	(1) Some files contain more than one entry for some atoms. Garlic
	    uses only the first entry and  discards other entries for the
	    same atom.

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

#include <stdio.h>

#include <string.h>

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

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

/*======extract O coordinates:===============================================*/

int ExtractO_ (VectorS *O_vectorSP,
	       AtomS *atomSP, size_t atom_startI, size_t atom_endI)
{
int		vectors_extractedN = 0;
size_t		atomI;
AtomS		*curr_atomSP;

/* Scan the given residue: */
for (atomI = atom_startI; atomI <= atom_endI; atomI++)
	{
	/* Pointer to the current atom: */
	curr_atomSP = atomSP + atomI;

	/* O: */
	if (strcmp (curr_atomSP->raw_atomS.pure_atom_nameA, "O") == 0)
		{
		O_vectorSP->x = curr_atomSP->raw_atomS.x[0];
		O_vectorSP->y = curr_atomSP->raw_atomS.y;
		O_vectorSP->z = curr_atomSP->raw_atomS.z[0];
		vectors_extractedN++;
		break;
		}
	}

/* Return the number of extracted vectors: */
return vectors_extractedN;
}

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