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/* Copyright (C) 2001 Damir Zucic */
/*=============================================================================
ex_template_residues.c
Purpose:
Extract template residues. Remove whitespace from residue names.
In addition, add residue array index to each atom.
Input:
(1) Pointer to RuntimeS structure, which should contain template
atoms.
Output:
(1) An array of ResidueS structures allocated and initialized.
(2) Return value.
Return value:
(1) The number of template residues (positive or zero).
(2) Negative on failure.
========includes:============================================================*/
#include <stdio.h>
#include <stdlib.h>
#include <X11/Xlib.h>
#include <X11/Xutil.h>
#include <X11/Xos.h>
#include <X11/Xatom.h>
#include "defines.h"
#include "typedefs.h"
/*======function prototypes:=================================================*/
int CountTemplateResidues_ (RuntimeS *);
void ErrorMessage_ (char *, char *, char *,
char *, char *, char *, char *);
/*======extract template residues:===========================================*/
int ExtractTemplateResidues_ (RuntimeS *runtimeSP)
{
int template_atomsN, template_atomI;
int template_residuesN, template_residueI = 0;
size_t struct_size, elementsN;
AtomS *curr_atomSP;
int previous_residueI, current_residueI;
int previous_insertion_code, current_insertion_code;
ResidueS *current_residueSP;
ResidueS *previous_residueSP;
/* Initialize the number of template residues: */
runtimeSP->template_residuesN = 0;
/* Check the number of template atoms: */
template_atomsN = runtimeSP->template_atomsN;
if (template_atomsN == 0) return 0;
/* Count the template residues; return negative if there are no residues: */
template_residuesN = CountTemplateResidues_ (runtimeSP);
if (template_residuesN == 0) return -1;
/* Store the number of template residues: */
runtimeSP->template_residuesN = template_residuesN;
/* Allocate the storage for template residues: */
struct_size = sizeof (ResidueS);
elementsN = template_residuesN + 10;
runtimeSP->template_residueSP = (ResidueS *) calloc (elementsN, struct_size);
if (runtimeSP->template_residueSP == NULL)
{
ErrorMessage_ ("garlic", "ExtractTemplateResidues_", "",
"Failed to allocate memory for template residues!\n",
"", "", "");
return -2;
}
/* The first atom has a special treatment: */
curr_atomSP = runtimeSP->template_atomSP;
curr_atomSP->residue_arrayI = 0;
previous_residueI = curr_atomSP->raw_atomS.residue_sequenceI;
previous_insertion_code = curr_atomSP->raw_atomS.residue_insertion_code;
/* Extract residue information, but skip the first atom: */
for (template_atomI = 1; template_atomI < template_atomsN; template_atomI++)
{
/* Pointer to raw atomic data: */
curr_atomSP = runtimeSP->template_atomSP + template_atomI;
/* Copy the residue sequence number and residue insertion code: */
current_residueI = curr_atomSP->raw_atomS.residue_sequenceI;
current_insertion_code = curr_atomSP->raw_atomS.residue_insertion_code;
/* Compare the current residue sequence number with the old one */
/* and the current residue insertion code with the old code. */
/* If this atom belongs to the same residue as the previous */
/* one, set the residue array index and take the next atom: */
if ((current_residueI == previous_residueI) &&
(current_insertion_code == previous_insertion_code))
{
curr_atomSP->residue_arrayI = template_residueI;
continue;
}
/* If this atom does not belong to the same residue as */
/* the previous one, increment the residue array index */
/* by one and assign the incremented value to this atom: */
else
{
template_residueI++;
curr_atomSP->residue_arrayI = template_residueI;
}
/* If this point is reached, a new residue is found. */
/* Prepare the pointer to the current residue: */
current_residueSP = runtimeSP->template_residueSP + template_residueI;
/* The residue start index for the current residue: */
current_residueSP->residue_startI = template_atomI;
/* The initial (dummy) residue end index for the current residue: */
current_residueSP->residue_endI = template_atomI;
/* The residue end index for the previous residue: */
if (template_residueI != 0)
{
previous_residueSP = runtimeSP->template_residueSP +
template_residueI - 1;
if (template_atomI != 0)
{
previous_residueSP->residue_endI = template_atomI - 1;
}
}
/* Copy the residue sequence index and residue insertion code: */
previous_residueI = current_residueI;
previous_insertion_code = current_insertion_code;
}
/* The residue end index for the last residue: */
if (template_residueI != 0)
{
previous_residueSP = runtimeSP->template_residueSP + template_residueI;
if (template_atomI != 0)
{
previous_residueSP->residue_endI = template_atomI - 1;
}
}
/* If this point is reached, return the number of template residues: */
return template_residuesN;
}
/*===========================================================================*/
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