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/* Copyright (C) 2001 Damir Zucic */
/*=============================================================================
extract_c.c
Purpose:
Extract coordinates of the H atom for a given residue.
Input:
(1) Pointer to VectorS structure, where H 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 H coordinates:===============================================*/
int ExtractH_ (VectorS *H_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;
/* H: */
if (strcmp (curr_atomSP->raw_atomS.pure_atom_nameA, "H") == 0)
{
H_vectorSP->x = curr_atomSP->raw_atomS.x[0];
H_vectorSP->y = curr_atomSP->raw_atomS.y;
H_vectorSP->z = curr_atomSP->raw_atomS.z[0];
vectors_extractedN++;
break;
}
}
/* Return the number of extracted vectors: */
return vectors_extractedN;
}
/*===========================================================================*/
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