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/* Copyright (C) 2000-2002 Damir Zucic */
/*=============================================================================
select_cis_trans.c
Purpose:
Select cis, trans or bad/undefined peptide groups. More precisely,
only residues which contribute N and CA atom to peptide unit are
selected, though the peptide group belongs to two residues.
Input:
(1) Pointer to MolComplexS structure, with macromol. complexes.
(2) Number of macromolecular complexes.
(3) Selection mode index (0 = overwrite, 1 = restrict, 2 = expand
previous selection).
(4) Peptide unit conformation index (0 = bad, 1 = trans, 2 = cis).
Output:
(1) The flag selectedF set for atoms belonging to residues which
have the specified conformation of the peptide unit. More
precisely, for atoms which belong to residues whose CA and N
atoms are involved in a formation of a peptide unit having
the specified type of conformation.
(2) Return value.
Return value:
(1) The number of selected atoms (zero or positive value).
Notes:
(1) The position_changedF is updated, because some atoms may not
have the proper color.
========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"
/*======select cis, trans or bad residues:===================================*/
long SelectCisTrans_ (MolComplexS *mol_complexSP, int mol_complexesN,
int selection_modeI, int input_cis_transF)
{
long selected_atomsN = 0;
int mol_complexI;
MolComplexS *curr_mol_complexSP;
size_t atomsN, atomI;
AtomS *curr_atomSP;
ResidueS *curr_residueSP;
int curr_cis_transF;
int conformationF;
/* Check every macromolecular complex: */
for (mol_complexI = 0; mol_complexI < mol_complexesN; mol_complexI++)
{
/** Pointer to the current macromolecular complex: **/
curr_mol_complexSP = mol_complexSP + mol_complexI;
/** Check is the current macromolecular complex caught: **/
if (curr_mol_complexSP->catchF == 0) continue;
/** Number of atoms in a macromolecular complex: **/
atomsN = curr_mol_complexSP->atomsN;
/** Scan all atoms in the current complex: **/
for (atomI = 0; atomI < atomsN; atomI++)
{
/** Pointer to the current atom: **/
curr_atomSP = curr_mol_complexSP->atomSP + atomI;
/** Pointer to the current residue: **/
curr_residueSP = mol_complexSP->residueSP +
curr_atomSP->residue_arrayI;
/** Prepare the cis_transF: **/
curr_cis_transF = curr_residueSP->cis_transF;
/** Prepare the conformation flag: **/
conformationF = 0;
if (curr_cis_transF == input_cis_transF) conformationF = 1;
/** Set the selection flag for the current atom: **/
switch (selection_modeI)
{
/*** Overwrite the previous selection: ***/
case 0:
curr_atomSP->selectedF = conformationF;
break;
/*** Restrict the previous selection: ***/
case 1:
curr_atomSP->selectedF &= conformationF;
break;
/*** Expand the previous selection: ***/
case 2:
curr_atomSP->selectedF |= conformationF;
break;
default:
;
}
/** Check the selection flag; increase **/
/** the count if flag is equal to one: **/
if (curr_atomSP->selectedF) selected_atomsN++;
}
/** Update the position_changedF (some atoms may have bad color): **/
curr_mol_complexSP->position_changedF = 1;
}
/* Return the number of selected atoms: */
return selected_atomsN;
}
/*===========================================================================*/
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