1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400
|
/* Copyright (C) 2000 Damir Zucic */
/*=============================================================================
balls.c
Purpose:
Draw atoms as balls (ball style).
Input:
(1) Pointer to MolComplexS structure.
(2) Number of macromolecular complexes.
(3) Pointer to ConfigS structure, with configuration data.
(4) Pointer to GUIS structure.
(5) Pointer to NearestAtomS structure, with information about the
atom occupying the given pixel.
(6) The number of pixels in the main window free area.
(7) The refreshI, used to check the NearestAtomS associated with
a given pixel.
Output:
(1) Spheres drawn to the hidden pixmap.
(2) Return value.
Return value:
(1) Positive always (trivial).
Notes:
(1) Indentation is exceptionally 4 spaces.
=============================================================================*/
#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 SpacefillColor_ (AtomS *, GUIS *, double);
/*======draw atoms as balls:=================================================*/
int DrawBalls_ (MolComplexS *mol_complexSP, int mol_complexesN,
ConfigS *configSP, GUIS *guiSP,
NearestAtomS *nearest_atomSP, size_t pixelsN,
unsigned int refreshI)
{
int imageI, imagesN;
double scale_factor, user_atomic_position;
int left_edge[2], right_edge[2];
int mol_complexI;
MolComplexS *curr_mol_complexSP;
size_t atomsN, atomI;
AtomS *curr_atomSP;
int screen_x0, screen_y0;
double radius, radius_squared;
double denominator, reciprocal_denominator;
int screen_radius;
long screen_radius_squared;
int screen_x1, screen_y1, screen_x2, screen_y2;
int screen_x, screen_y;
long delta_x, delta_y, distance_squared;
double z0, front_z, delta_z, z;
size_t pixelI;
NearestAtomS *curr_pixelSP;
double denominator2, reciprocal_denominator2;
double rho_squared;
VectorS vectorS;
double abs_value, abs_value_squared;
double scalar_product, cos_angle;
unsigned long colorID;
/* Number of images: */
if (configSP->stereoF) imagesN = 2;
else imagesN = 1;
scale_factor = configSP->user_screen_atomic_distance *
configSP->atomic_to_screen_scale_x;
/* Prepare the user position in atomic coordinates: */
user_atomic_position = configSP->user_atomic_position;
/* Left and right image edge (in stereo mode there are two images): */
left_edge[0] = configSP->image_screen_x0[0];
right_edge[0] = configSP->image_screen_x1[0];
left_edge[1] = configSP->image_screen_x0[1];
right_edge[1] = configSP->image_screen_x1[1];
/* Atomic radius, in atomic units: */
radius = configSP->ball_radius;
/* Squared atomic radius: */
radius_squared = radius * radius;
/*------first pass - fill NearestAtomS array with planar atoms:--------------*/
/* Draw each macromolecular complex: */
for (mol_complexI = 0; mol_complexI < mol_complexesN; mol_complexI++)
{
/* Pointer to current macromolecular complex: */
curr_mol_complexSP = mol_complexSP + mol_complexI;
/* Prepare and check the number of atoms: */
atomsN = curr_mol_complexSP->atomsN;
if (atomsN == 0) continue;
/* Draw atoms which have the given style: */
for (atomI = 0; atomI < atomsN; atomI++)
{
/* Pointer to the current atom: */
curr_atomSP = curr_mol_complexSP->atomSP + atomI;
/* Check style: */
if (curr_atomSP->raw_atomS.atom_styleI != BALL) continue;
/* Check is atom hidden: */
if (curr_atomSP->hiddenF) continue;
/* Check is atom inside slab: */
if (!curr_atomSP->inside_slabF) continue;
/* Check is atom inside window: */
if (!curr_atomSP->inside_windowF) continue;
/* The y coordinate of atomic center, in screen units: */
screen_y0 = curr_atomSP->raw_atomS.screen_y;
/* Prepare one image (mono) or two images (stereo): */
for (imageI = 0; imageI < imagesN; imageI++)
{
/* The z coordinate of atomic center, in atomic units: */
z0 = curr_atomSP->raw_atomS.z[imageI];
/* Prepare the factor required for projection of atomic radius: */
denominator = z0 - user_atomic_position;
if (denominator == 0.0) continue;
reciprocal_denominator = 1.0 / denominator;
/* Atomic radius in screen units: */
screen_radius = (int) (radius *
scale_factor *
reciprocal_denominator +
0.5);
/* Screen radius squared (used to improve speed): */
screen_radius_squared = (long) screen_radius *
(long) screen_radius;
/* The x coordinate of atomic center, in screen units: */
screen_x0 = curr_atomSP->raw_atomS.screen_x[imageI];
/* Define the bounding rectangle: */
screen_x1 = screen_x0 - screen_radius;
screen_y1 = screen_y0 - screen_radius;
screen_x2 = screen_x0 + screen_radius;
screen_y2 = screen_y0 + screen_radius;
/* Horizontal scan: */
for (screen_x = screen_x1; screen_x <= screen_x2; screen_x++)
{
/* Check horizontal position: */
if (screen_x < left_edge[imageI]) continue;
if (screen_x > right_edge[imageI]) continue;
/* Vertical scan: */
for (screen_y = screen_y1; screen_y <= screen_y2; screen_y++)
{
/* Check vertical position: */
if (screen_y < 0) continue;
if (screen_y >= guiSP->main_win_free_area_height) continue;
/* Check distance from the circle center: */
delta_x = (long) (screen_x - screen_x0);
delta_y = (long) (screen_y - screen_y0);
distance_squared = delta_x * delta_x + delta_y * delta_y;
if (distance_squared > screen_radius_squared) continue;
/* Prepare index to the array */
/* of NearestAtomS structures: */
pixelI = guiSP->main_win_free_area_width * screen_y +
screen_x;
/* Check the pixel index: */
if (pixelI >= pixelsN) continue;
/* Pointer to NearestAtomS struct. */
/* assigned to current coordinates: */
curr_pixelSP = nearest_atomSP + pixelI;
/* Check was this pixel used already in */
/* this drawing step; if it was, compare */
/* the z value of the current atom with z */
/* value previously stored to this pixel: */
if (refreshI == curr_pixelSP->last_refreshI)
{
if (z0 > curr_pixelSP->z) continue;
}
/* Refresh the content of NearestAtomS */
/* array associated with this pixel: */
curr_pixelSP->styleI = BALL;
curr_pixelSP->last_refreshI = refreshI;
curr_pixelSP->mol_complexI = mol_complexI;
curr_pixelSP->atomI = atomI;
curr_pixelSP->z = z0;
}
}
} /* imageI loop */
} /* atomI loop */
} /* mol_complexI loop */
/*------second pass - draw spherical atoms:----------------------------------*/
/* Draw each macromolecular complex: */
for (mol_complexI = 0; mol_complexI < mol_complexesN; mol_complexI++)
{
/* Pointer to current macromolecular complex: */
curr_mol_complexSP = mol_complexSP + mol_complexI;
/* Prepare and check the number of atoms: */
atomsN = curr_mol_complexSP->atomsN;
if (atomsN == 0) continue;
/* Draw atoms which have the given style: */
for (atomI = 0; atomI < atomsN; atomI++)
{
/* Pointer to the current atom: */
curr_atomSP = curr_mol_complexSP->atomSP + atomI;
/* Check style: */
if (curr_atomSP->raw_atomS.atom_styleI != BALL) continue;
/* Check is atom hidden: */
if (curr_atomSP->hiddenF) continue;
/* Check is atom inside slab: */
if (!curr_atomSP->inside_slabF) continue;
/* Check is atom inside window: */
if (!curr_atomSP->inside_windowF) continue;
/* The y coordinate of atomic center, in screen units: */
screen_y0 = curr_atomSP->raw_atomS.screen_y;
/* Prepare one image (mono) or two images (stereo): */
for (imageI = 0; imageI < imagesN; imageI++)
{
/* The z coordinate of atomic center, in atomic units: */
z0 = curr_atomSP->raw_atomS.z[imageI];
/* The z coordinate of the nearest */
/* point of a given atom (sphere): */
front_z = z0 - radius;
/* Prepare the factor required for projection of atomic radius: */
denominator = z0 - user_atomic_position;
if (denominator == 0.0) continue;
reciprocal_denominator = 1.0 / denominator;
/* Atomic radius in screen units: */
screen_radius = (int) (radius *
scale_factor *
reciprocal_denominator +
0.5);
/* Square of the atomic radius (in screen units): */
screen_radius_squared = (long) screen_radius *
(long) screen_radius;
/* Reciprocal value will be used to improve performance: */
denominator2 = (double) screen_radius_squared;
if (denominator2 == 0.0) continue;
reciprocal_denominator2 = 1.0 / denominator2;
/* The x coordinate of atomic center, in screen units: */
screen_x0 = curr_atomSP->raw_atomS.screen_x[imageI];
/* Define the bounding rectangle: */
screen_x1 = screen_x0 - screen_radius;
screen_y1 = screen_y0 - screen_radius;
screen_x2 = screen_x0 + screen_radius;
screen_y2 = screen_y0 + screen_radius;
/* Horizontal scan: */
for (screen_x = screen_x1; screen_x <= screen_x2; screen_x++)
{
/* Check horizontal position: */
if (screen_x < left_edge[imageI]) continue;
if (screen_x > right_edge[imageI]) continue;
/* Vertical scan: */
for (screen_y = screen_y1; screen_y <= screen_y2; screen_y++)
{
/* Check vertical position: */
if (screen_y < 0) continue;
if (screen_y >= guiSP->main_win_free_area_height) continue;
/* Check distance from the circle center: */
delta_x = (long) (screen_x - screen_x0);
delta_y = (long) (screen_y - screen_y0);
distance_squared = delta_x * delta_x + delta_y * delta_y;
if (distance_squared > screen_radius_squared) continue;
/* Prepare index to the array */
/* of NearestAtomS structures: */
pixelI = guiSP->main_win_free_area_width * screen_y +
screen_x;
/* Check the pixel index: */
if (pixelI >= pixelsN) continue;
/* Pointer to NearestAtomS struct. */
/* assigned to current coordinates: */
curr_pixelSP = nearest_atomSP + pixelI;
/* Check z value (this is just a quick check): */
if (refreshI == curr_pixelSP->last_refreshI)
{
if (front_z > curr_pixelSP->z) continue;
}
/* Calculate the accurate z value: */
rho_squared = radius_squared *
(double) distance_squared *
reciprocal_denominator2;
delta_z = sqrt (fabs (radius_squared - rho_squared));
z = z0 - delta_z;
/* Check z value (precise check): */
if (refreshI == curr_pixelSP->last_refreshI)
{
if (z > curr_pixelSP->z) continue;
}
/* The vector from sphere center to the current pixel: */
vectorS.x = (double) delta_x;
vectorS.y = (double) delta_y;
vectorS.z = -delta_z * scale_factor *
reciprocal_denominator;
abs_value_squared = vectorS.x * vectorS.x +
vectorS.y * vectorS.y +
vectorS.z * vectorS.z;
abs_value = sqrt (abs_value_squared);
/* The scalar product between this */
/* vector and light source vector: */
scalar_product = vectorS.x * configSP->light_vectorS.x +
vectorS.y * configSP->light_vectorS.y +
vectorS.z * configSP->light_vectorS.z;
/* Cosine of the angle between the vector to the */
/* current pixel and the light source unit vector: */
if (abs_value == 0.0) cos_angle = 0.0;
else cos_angle = scalar_product / abs_value;
/* Prepare color: */
colorID = SpacefillColor_ (curr_atomSP, guiSP, cos_angle);
XSetForeground (guiSP->displaySP,
guiSP->theGCA[0],
colorID);
XDrawPoint (guiSP->displaySP,
guiSP->main_hidden_pixmapID,
guiSP->theGCA[0],
screen_x, screen_y);
/* Refresh the content of NearestAtomS */
/* array associated with this pixel: */
curr_pixelSP->styleI = BALL;
curr_pixelSP->last_refreshI = refreshI;
curr_pixelSP->mol_complexI = mol_complexI;
curr_pixelSP->atomI = atomI;
curr_pixelSP->z = z;
curr_pixelSP->colorID = colorID;
}
}
} /* imageI loop */
} /* atomI loop */
} /* mol_complexI loop */
/*---------------------------------------------------------------------------*/
/* Return positive value (trivial): */
return 1;
}
/*===========================================================================*/
|