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/* Copyright (C) 2000 Damir Zucic */
/*=============================================================================
planar_slab.c
Purpose:
Check which atoms of a given macromolecular complex are inside the
planar slab. Planar slab is defined by two parallel planes. It is
always perpendicular to z axis. If you need different planar slab
orientation, write a new function.
Input:
(1) Pointer to MolComplexS structure.
Output:
(1) Slab flag set for each atom. The value one is assigned to
atoms inside the slab, zero to the rest.
(2) Return value.
Return value:
The number of atoms inside the slab.
========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"
/*======apply planar slab:===================================================*/
size_t PlanarSlab_ (MolComplexS *curr_mol_complexSP)
{
size_t atoms_inside_slabN = 0;
size_t atomsN, atomI;
AtomS *curr_atomSP;
double z0, z1;
/* The number of atoms in a complex: */
atomsN = curr_mol_complexSP->atomsN;
/* The z coordinate of the front (near) surface: */
z0 = curr_mol_complexSP->slab_front_relative_position +
curr_mol_complexSP->slab_center_vectorS.z;
/* The z coordinate of the back (far) surface: */
z1 = curr_mol_complexSP->slab_back_relative_position +
curr_mol_complexSP->slab_center_vectorS.z;
/* Set the slab flag for each atom: */
for (atomI = 0; atomI < atomsN; atomI++)
{
/** Pointer to the current atom: **/
curr_atomSP = curr_mol_complexSP->atomSP + atomI;
/** Set the initial values of slab flags to one; this **/
/** will be changed later for atoms outside the slab: **/
curr_atomSP->inside_slabF = 1;
curr_atomSP->inside_projected_slabF = 1;
/** If current atom is closer to the observer than the front **/
/** slab plane, set flag to zero and check the next atom: **/
if (curr_atomSP->raw_atomS.z[0] < z0)
{
curr_atomSP->inside_slabF = 0;
curr_atomSP->inside_projected_slabF = 0;
continue;
}
/** If atom is behind the back plane: **/
if (curr_atomSP->raw_atomS.z[0] > z1)
{
curr_atomSP->inside_slabF = 0;
curr_atomSP->inside_projected_slabF = 0;
continue;
}
/** If this points is reached, current atom is inside the slab: **/
atoms_inside_slabN++;
}
/* Return the number of atoms inside the slab: */
return atoms_inside_slabN;
}
/*===========================================================================*/
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