File: select_cis_trans.c

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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;
}

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