File: select_hetero.c

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/* Copyright (C) 2000-2002 Damir Zucic */

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

				select_hetero.c

Purpose:
	Select hetero atoms.

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).

Output:
	(1) The flag selectedF set for  all hetero atoms in all currently
	    caught macromolecular complexes.
	(2) Return value.

Return value:
	(1) The number of selected atoms (zero or positive value).

Notes:
	(1) Indentation is exceptionally four spaces.

	(2) 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 hetero atoms:=================================================*/

long SelectHetero_ (MolComplexS *mol_complexSP, int mol_complexesN,
		    int selection_modeI)
{
long		selected_atomsN = 0;
int		mol_complexI;
MolComplexS	*curr_mol_complexSP;
size_t		atomsN, atomI;
AtomS		*curr_atomSP;
int		heteroF;

/* 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;

	/** Check the heteroF: **/
	heteroF = curr_atomSP->raw_atomS.heteroF;

	/** Set the selection flag for the current atom: **/
	switch (selection_modeI)
	    {
	    /*** Overwrite the previous selection: ***/
	    case 0:
		curr_atomSP->selectedF = heteroF;
		break;

	    /*** Restrict the previous selection: ***/
	    case 1:
		curr_atomSP->selectedF &= heteroF;
		break;

	    /*** Expand the previous selection: ***/
	    case 2:
		curr_atomSP->selectedF |= heteroF;
		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;
}

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