File: draw_top.c

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/* Copyright (C) 2000 Damir Zucic */

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

				draw_top.c

Purpose:
        Draw the exposed polar residues at the surface of  the top complex.
	This complex  is colored  red.  Hydrogen bond  donors  are shown as
	crosses, acceptors as circles and residues which may be both donors
	and acceptors are shown as combined crosses and circles.

Input:
	(1) Pointer to GUIS structure.
	(2) Pointer to RuntimeS structure.

Output:
	(1) Symbols drawn to docking window.
	(2) Return value.

Return value:
	The number of symbols.

========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"

/*======draw exposed polar residues of the top complex:======================*/

int DrawTop_ (GUIS *guiSP, RuntimeS *runtimeSP)
{
int			symbolsN = 0;
int			exposed_polarN, exposed_polarI;
MolComplexS		*curr_mol_complexSP;
int			*exposed_atomIP;
ExposedResidueS		*exposed_polarSP;
int			geom_returnF;
Window			root_windowID;
int			x0, y0;
unsigned int		width, height, border_width, bpp;
int			square_width, half_square_width;
int			screen_center_x0, screen_center_y0;
int			screen_x0, screen_y0, screen_x1, screen_y1;
int			screen_delta_x, screen_delta_y;
double			docking_area_width;
double			scale_factor;
int			atom_screen_radius;
double			plane_center_x, plane_center_z;
ExposedResidueS		*curr_exposedSP;
AtomS			*curr_atomSP;
double			x, z;
double			relative_x, relative_z;
double			d;
int			screen_x, screen_y;
int			donorI;

/* Copy pointers: */
exposed_polarN = runtimeSP->exposed_polar2N;
curr_mol_complexSP = runtimeSP->mol_complex2SP;
exposed_atomIP = runtimeSP->exposed_atom2IP;
exposed_polarSP = runtimeSP->exposed_polar2SP;

/* Docking window geometry: */
geom_returnF = XGetGeometry(guiSP->displaySP,
			    guiSP->docking_winS.ID,
			    &root_windowID,
                            &x0, &y0, &width, &height,
			    &border_width, &bpp);

/* Prepare some geometric parameters: */
square_width = (int) width - 8 * (int) guiSP->docking_winS.border_width;
if (height < width) square_width = (int) height -
				   8 * (int) guiSP->docking_winS.border_width;
half_square_width = square_width / 2;
screen_center_x0 = width  / 2;
screen_center_y0 = height / 2;
screen_x0 = screen_center_x0 - half_square_width;
screen_y0 = screen_center_y0 - half_square_width;
screen_x1 = screen_center_x0 + half_square_width;
screen_y1 = screen_center_y0 + half_square_width;
screen_delta_x = screen_x1 - screen_x0;
screen_delta_y = screen_y1 - screen_y0;
docking_area_width = runtimeSP->docking_area_width;
if (docking_area_width != 0.0)
	{
	scale_factor = square_width / docking_area_width;
	}
else scale_factor = 0.0;
atom_screen_radius = (int) (scale_factor * 2.0);

/* Copy the plane center position (plane belongs to bottom complex): */
plane_center_x = runtimeSP->mol_complex1SP->planeS.center_x[0];
plane_center_z = runtimeSP->mol_complex1SP->planeS.center_z[0];

/* Prepare the red color: */
XSetForeground (guiSP->displaySP, guiSP->theGCA[0], guiSP->red_colorID);

/* Scan the list of exposed polar residues: */
for (exposed_polarI = 0; exposed_polarI < exposed_polarN; exposed_polarI++)
	{
	/* Pointer to the current exposed polar residue: */
	curr_exposedSP = exposed_polarSP + exposed_polarI;

	/* If this residue is excluded check the next one: */
	if (curr_exposedSP->excludedF) continue;

	/* Pointer to the representative atom: */
	curr_atomSP = curr_mol_complexSP->atomSP +
	curr_exposedSP->representative_atomI;

	/* Copy the atomic coordinates: */
	x = curr_atomSP->raw_atomS.x[0];
	z = curr_atomSP->raw_atomS.z[0];

	/* Position of the atom relative to the plane center: */
	relative_x = x - plane_center_x;
	relative_z = z - plane_center_z;

	/* Atomic coordinates in screen units: */
	d = scale_factor * relative_z + screen_center_x0;
	screen_x = (int) d;
	d = scale_factor * relative_x + screen_center_y0;
	screen_y = (int) d;

	/* Check the screen coordinates: */
	if ((screen_x < screen_x0) || (screen_x > screen_x1)) continue;
	if ((screen_y < screen_y0) || (screen_y > screen_y1)) continue;

	/* Prepare the color index: */
	donorI = (int) curr_exposedSP->donorI;

	/* If the current residue is hydrogen bond donor, draw cross: */
	if ((donorI == 1) || (donorI == 2))
		{
		XDrawLine (guiSP->displaySP,
			   guiSP->docking_winS.ID,
			   guiSP->theGCA[0],
			   screen_x, screen_y + atom_screen_radius,
			   screen_x, screen_y - atom_screen_radius);
		XDrawLine (guiSP->displaySP,
			   guiSP->docking_winS.ID,
			   guiSP->theGCA[0],
			   screen_x - 1, screen_y + atom_screen_radius,
			   screen_x - 1, screen_y - atom_screen_radius);
		XDrawLine (guiSP->displaySP,
			   guiSP->docking_winS.ID,
			   guiSP->theGCA[0],
			   screen_x + 1, screen_y + atom_screen_radius,
			   screen_x + 1, screen_y - atom_screen_radius);
		XDrawLine (guiSP->displaySP,
			   guiSP->docking_winS.ID,
			   guiSP->theGCA[0],
			   screen_x - atom_screen_radius, screen_y,
			   screen_x + atom_screen_radius, screen_y);
		XDrawLine (guiSP->displaySP,
			   guiSP->docking_winS.ID,
			   guiSP->theGCA[0],
			   screen_x - atom_screen_radius, screen_y - 1,
			   screen_x + atom_screen_radius, screen_y - 1);
		XDrawLine (guiSP->displaySP,
			   guiSP->docking_winS.ID,
			   guiSP->theGCA[0],
			   screen_x - atom_screen_radius, screen_y + 1,
			   screen_x + atom_screen_radius, screen_y + 1);
		}
	
	/* If the current residue is hydrogen bond acceptor, draw circle: */
	if ((donorI == 0) || (donorI == 2))
		{
		XDrawArc (guiSP->displaySP,
			  guiSP->docking_winS.ID,
			  guiSP->theGCA[0],
			  screen_x - atom_screen_radius,
			  screen_y - atom_screen_radius,
			  (unsigned int) (2 * atom_screen_radius),
			  (unsigned int) (2 * atom_screen_radius),
			  0, 23040);
		XDrawArc (guiSP->displaySP,
			  guiSP->docking_winS.ID,
			  guiSP->theGCA[0],
			  screen_x - atom_screen_radius - 1,
			  screen_y - atom_screen_radius - 1,
			  (unsigned int) (2 * atom_screen_radius + 2),
			  (unsigned int) (2 * atom_screen_radius + 2),
			  0, 23040);
		}

	/* Increment the counter: */
	symbolsN++;
	}

/* Return the number of symbols drawn: */
return symbolsN;
}

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