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/* Copyright (C) 2000 Damir Zucic */
/*=============================================================================
sphere_slab.c
Purpose:
Check which atoms are inside the spherical slab. Spherical slab is
defined by two concentric spheres. A given atom is inside the slab
if it is outside the inner sphere and inside the outer sphere.
Use this slab type to hide the inner part of a globular protein.
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"
/*======spherical slab:======================================================*/
size_t SphereSlab_ (MolComplexS *curr_mol_complexSP)
{
size_t atoms_inside_slabN = 0;
size_t atomsN, atomI;
AtomS *curr_atomSP;
double x0, y0, z0, r0_squared, r1_squared;
double x, y, z, rho_squared, r_squared;
/* The number of atoms in a complex: */
atomsN = curr_mol_complexSP->atomsN;
/* Copy the slab center coordinates: */
x0 = curr_mol_complexSP->slab_center_vectorS.x;
y0 = curr_mol_complexSP->slab_center_vectorS.y;
z0 = curr_mol_complexSP->slab_center_vectorS.z;
r0_squared = curr_mol_complexSP->slab_back_relative_position;
r0_squared *= r0_squared;
r1_squared = curr_mol_complexSP->slab_front_relative_position;
r1_squared *= r1_squared;
/* 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;
/** Distance between the current atom and the cylinder axis: **/
x = curr_atomSP->raw_atomS.x[0] - x0;
z = curr_atomSP->raw_atomS.z[0] - z0;
rho_squared = x * x + z * z;
/** Distance between the current atom and the slab center: **/
y = curr_atomSP->raw_atomS.y - y0;
r_squared = rho_squared + y * y;
/** First prepare the inside_projected_slabF: */
if (rho_squared < r0_squared) curr_atomSP->inside_projected_slabF = 0;
if (rho_squared > r1_squared) curr_atomSP->inside_projected_slabF = 0;
/** If atom is inside the inner slab sphere, set **/
/** slab flag to zero and check the next atom: **/
if (r_squared < r0_squared)
{
curr_atomSP->inside_slabF = 0;
continue;
}
/** If atom is outside the outer slab sphere: **/
if (r_squared > r1_squared)
{
curr_atomSP->inside_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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