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/* Copyright (C) 2000 Damir Zucic */
/*=============================================================================
cylin_fading.c
Purpose:
Prepare the left, middle and right color for each atom in a complex.
The color fading is cylindrical. The cylinder axis is parallel to y
axis (vertical).
Input:
(1) Pointer to MolComplexS structure.
(2) Pointer to GUIS structure.
Output:
(1) left_colorID, middle_colorID and right_colorID members of AtomS
structure initialized for each atom in macromolecular complex.
(2) Return value.
Return value:
(1) On success, the number of atoms which have colors different from
near and far color. These atoms are located in the area between
the front and back surface.
(2) Zero on failure.
Notes:
(1) Do not skip hidden atoms, the color of these atoms may be used
for backbone drawing!
=============================================================================*/
#include <stdio.h>
#include <math.h>
#include <X11/Xlib.h>
#include <X11/Xutil.h>
#include <X11/Xos.h>
#include <X11/Xatom.h>
#include "defines.h"
#include "typedefs.h"
/*======function prototypes:=================================================*/
unsigned long PixelFromRGBS_ (RGBS *, GUIS *);
unsigned long PrepareColor_ (RGBS *, RGBS *, double, GUIS *);
/*======cylindrical fading:==================================================*/
size_t CylinFading_ (MolComplexS *curr_mol_complexSP, GUIS *guiSP)
{
size_t atoms_between_surfacesN = 0;
size_t atomsN, atomI;
AtomS *curr_atomSP;
int surfacesN, surfaceI, inner_surfaceI, outer_surfaceI;
double rho_out, rho_out_squared, rho_in, rho_in_squared;
double x0, z0;
double overall_range, internal_range;
double inverse_internal_range;
double x, z, rho_squared, rho, delta_rho, scale_factor;
int near_surfaceI, far_surfaceI;
/* The radius of the front (outer) surface: */
rho_out = curr_mol_complexSP->fading_front_relative_position;
rho_out_squared = rho_out * rho_out;
/* The radius of the back (inner) surface: */
rho_in = curr_mol_complexSP->fading_back_relative_position;
rho_in_squared = rho_in * rho_in;
/* Check: */
if (rho_in >= rho_out) return 0;
/* The overall range: */
overall_range = rho_out - rho_in;
/* Fading center coordinates: */
x0 = curr_mol_complexSP->fading_center_vectorS.x;
z0 = curr_mol_complexSP->fading_center_vectorS.z;
/* The number of atoms in a complex: */
atomsN = curr_mol_complexSP->atomsN;
/* Assign three colors to each atom: */
for (atomI = 0; atomI < atomsN; atomI++)
{
/** Pointer to the current atom: **/
curr_atomSP = curr_mol_complexSP->atomSP + atomI;
/** Is atom out of slab? **/
if (!curr_atomSP->inside_slabF) continue;
/** Check the number of color fading surfaces: **/
surfacesN = curr_atomSP->surfacesN;
/*** If there is only one, there is no fading: ***/
if (surfacesN == 1)
{
curr_atomSP->left_colorID =
PixelFromRGBS_ (curr_atomSP->left_rgbSA, guiSP);
curr_atomSP->middle_colorID =
PixelFromRGBS_ (curr_atomSP->middle_rgbSA, guiSP);
curr_atomSP->right_colorID =
PixelFromRGBS_ (curr_atomSP->right_rgbSA, guiSP);
continue;
}
/** Distance between the current atom and the fading axis: **/
x = curr_atomSP->raw_atomS.x[0] - x0;
z = curr_atomSP->raw_atomS.z[0] - z0;
rho_squared = x * x + z * z;
/** Atoms which are too far from the fading **/
/** axis should be treated as near atoms: **/
if (rho_squared >= rho_out_squared)
{
curr_atomSP->left_colorID =
PixelFromRGBS_ (curr_atomSP->left_rgbSA, guiSP);
curr_atomSP->middle_colorID =
PixelFromRGBS_ (curr_atomSP->middle_rgbSA, guiSP);
curr_atomSP->right_colorID =
PixelFromRGBS_ (curr_atomSP->right_rgbSA, guiSP);
continue;
}
/** Atoms which are to close to the fading **/
/** axis should be treated as far atoms: **/
if (rho_squared <= rho_in_squared)
{
surfaceI = surfacesN - 1;
curr_atomSP->left_colorID =
PixelFromRGBS_ (curr_atomSP->left_rgbSA + surfaceI,
guiSP);
curr_atomSP->middle_colorID =
PixelFromRGBS_ (curr_atomSP->middle_rgbSA + surfaceI,
guiSP);
curr_atomSP->right_colorID =
PixelFromRGBS_ (curr_atomSP->right_rgbSA + surfaceI,
guiSP);
continue;
}
/** If this point is reached, current atom is in **/
/** the area between two surfaces; colors should **/
/** be calculated weighting near and far colors: **/
/** Prepare auxiliary variables: **/
if (surfacesN > 1)
{
rho = sqrt (rho_squared);
internal_range = overall_range / (double) (surfacesN - 1);
inverse_internal_range = 1.0 / internal_range;
inner_surfaceI = (int) floor ((rho - rho_in) *
inverse_internal_range);
outer_surfaceI = inner_surfaceI + 1;
delta_rho = outer_surfaceI * internal_range + rho_in - rho;
scale_factor = delta_rho * inverse_internal_range;
far_surfaceI = surfacesN - inner_surfaceI - 1;
near_surfaceI = far_surfaceI - 1;
}
else
{
scale_factor = 0.0;
far_surfaceI = 0;
near_surfaceI = 0;
}
/** Left color: **/
curr_atomSP->left_colorID =
PrepareColor_ (curr_atomSP->left_rgbSA + near_surfaceI,
curr_atomSP->left_rgbSA + far_surfaceI,
scale_factor, guiSP);
/** Middle color: **/
curr_atomSP->middle_colorID =
PrepareColor_ (curr_atomSP->middle_rgbSA + near_surfaceI,
curr_atomSP->middle_rgbSA + far_surfaceI,
scale_factor, guiSP);
/** Right color: **/
curr_atomSP->right_colorID =
PrepareColor_ (curr_atomSP->right_rgbSA + near_surfaceI,
curr_atomSP->right_rgbSA + far_surfaceI,
scale_factor, guiSP);
/** Update the number of atoms in the area between two surfaces: **/
atoms_between_surfacesN++;
}
/* Return the number of atoms which have */
/* colors different from near and far colors: */
return atoms_between_surfacesN;
}
/*===========================================================================*/
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