-/* molecule, Copyright (c) 2001, 2004 Jamie Zawinski <jwz@jwz.org>
+/* molecule, Copyright (c) 2001-2005 Jamie Zawinski <jwz@jwz.org>
* Draws molecules, based on coordinates from PDB (Protein Data Base) files.
*
* Permission to use, copy, modify, distribute, and sell this software and its
#define DEF_TITLES "True"
#define DEF_ATOMS "True"
#define DEF_BONDS "True"
+#define DEF_SHELLS "False"
#define DEF_BBOX "False"
+#define DEF_SHELL_ALPHA "0.3"
#define DEF_MOLECULE "(default)"
+#define DEF_VERBOSE "False"
#define DEFAULTS "*delay: 10000 \n" \
- "*timeout: " DEF_TIMEOUT "\n" \
"*showFPS: False \n" \
"*wireframe: False \n" \
- "*molecule: " DEF_MOLECULE "\n" \
- "*spin: " DEF_SPIN "\n" \
- "*wander: " DEF_WANDER "\n" \
- "*labels: " DEF_LABELS "\n" \
- "*atoms: " DEF_ATOMS "\n" \
- "*bonds: " DEF_BONDS "\n" \
- "*bbox: " DEF_BBOX "\n" \
"*atomFont: -*-times-bold-r-normal-*-240-*\n" \
"*titleFont: -*-times-bold-r-normal-*-180-*\n" \
"*noLabelThreshold: 30 \n" \
#include "colors.h"
#include "sphere.h"
#include "tube.h"
+#include "glxfonts.h"
#include "rotator.h"
#include "gltrackball.h"
#include <sys/time.h>
#include <GL/glu.h>
-#define SPHERE_SLICES 16 /* how densely to render spheres */
-#define SPHERE_STACKS 10
+#define SPHERE_SLICES 24 /* how densely to render spheres */
+#define SPHERE_STACKS 12
#define SMOOTH_TUBE /* whether to have smooth or faceted tubes */
int nmolecules;
molecule *molecules;
+ int mode; /* 0 = normal, 1 = out, 2 = in */
+ int mode_tick;
+
GLuint molecule_dlist;
+ GLuint shell_dlist;
XFontStruct *xfont1, *xfont2;
GLuint font1_dlist, font2_dlist;
+ int polygon_count;
} molecule_configuration;
static Bool do_labels;
static Bool do_atoms;
static Bool do_bonds;
+static Bool do_shells;
static Bool do_bbox;
+static Bool verbose_p;
+static GLfloat shell_alpha;
-static Bool orig_do_labels, orig_do_bonds, orig_wire; /* saved to reset */
+/* saved to reset */
+static Bool orig_do_labels, orig_do_atoms, orig_do_bonds, orig_do_shells,
+ orig_wire;
static XrmOptionDescRec opts[] = {
- { "-molecule", ".molecule", XrmoptionSepArg, 0 },
- { "-timeout",".timeout",XrmoptionSepArg, 0 },
- { "-spin", ".spin", XrmoptionSepArg, 0 },
- { "+spin", ".spin", XrmoptionNoArg, "" },
- { "-wander", ".wander", XrmoptionNoArg, "True" },
- { "+wander", ".wander", XrmoptionNoArg, "False" },
- { "-labels", ".labels", XrmoptionNoArg, "True" },
- { "+labels", ".labels", XrmoptionNoArg, "False" },
- { "-titles", ".titles", XrmoptionNoArg, "True" },
- { "+titles", ".titles", XrmoptionNoArg, "False" },
- { "-atoms", ".atoms", XrmoptionNoArg, "True" },
- { "+atoms", ".atoms", XrmoptionNoArg, "False" },
- { "-bonds", ".bonds", XrmoptionNoArg, "True" },
- { "+bonds", ".bonds", XrmoptionNoArg, "False" },
- { "-bbox", ".bbox", XrmoptionNoArg, "True" },
- { "+bbox", ".bbox", XrmoptionNoArg, "False" },
+ { "-molecule", ".molecule", XrmoptionSepArg, 0 },
+ { "-timeout", ".timeout", XrmoptionSepArg, 0 },
+ { "-spin", ".spin", XrmoptionSepArg, 0 },
+ { "+spin", ".spin", XrmoptionNoArg, "" },
+ { "-wander", ".wander", XrmoptionNoArg, "True" },
+ { "+wander", ".wander", XrmoptionNoArg, "False" },
+ { "-labels", ".labels", XrmoptionNoArg, "True" },
+ { "+labels", ".labels", XrmoptionNoArg, "False" },
+ { "-titles", ".titles", XrmoptionNoArg, "True" },
+ { "+titles", ".titles", XrmoptionNoArg, "False" },
+ { "-atoms", ".atoms", XrmoptionNoArg, "True" },
+ { "+atoms", ".atoms", XrmoptionNoArg, "False" },
+ { "-bonds", ".bonds", XrmoptionNoArg, "True" },
+ { "+bonds", ".bonds", XrmoptionNoArg, "False" },
+ { "-shells", ".eshells", XrmoptionNoArg, "True" },
+ { "+shells", ".eshells", XrmoptionNoArg, "False" },
+ { "-shell-alpha", ".shellAlpha", XrmoptionSepArg, 0 },
+ { "-bbox", ".bbox", XrmoptionNoArg, "True" },
+ { "+bbox", ".bbox", XrmoptionNoArg, "False" },
+ { "-verbose", ".verbose", XrmoptionNoArg, "True" },
};
static argtype vars[] = {
- {&molecule_str, "molecule", "Molecule", DEF_MOLECULE,t_String},
- {&timeout, "timeout","Seconds",DEF_TIMEOUT,t_Int},
- {&do_spin, "spin", "Spin", DEF_SPIN, t_String},
- {&do_wander, "wander", "Wander", DEF_WANDER, t_Bool},
- {&do_labels, "labels", "Labels", DEF_LABELS, t_Bool},
- {&do_titles, "titles", "Titles", DEF_TITLES, t_Bool},
- {&do_atoms, "atoms", "Atoms", DEF_ATOMS, t_Bool},
- {&do_bonds, "bonds", "Bonds", DEF_BONDS, t_Bool},
- {&do_bbox, "bbox", "BBox", DEF_BBOX, t_Bool},
+ {&molecule_str, "molecule", "Molecule", DEF_MOLECULE, t_String},
+ {&timeout, "timeout", "Seconds", DEF_TIMEOUT, t_Int},
+ {&do_spin, "spin", "Spin", DEF_SPIN, t_String},
+ {&do_wander, "wander", "Wander", DEF_WANDER, t_Bool},
+ {&do_atoms, "atoms", "Atoms", DEF_ATOMS, t_Bool},
+ {&do_bonds, "bonds", "Bonds", DEF_BONDS, t_Bool},
+ {&do_shells, "eshells", "EShells", DEF_SHELLS, t_Bool},
+ {&do_labels, "labels", "Labels", DEF_LABELS, t_Bool},
+ {&do_titles, "titles", "Titles", DEF_TITLES, t_Bool},
+ {&do_bbox, "bbox", "BBox", DEF_BBOX, t_Bool},
+ {&shell_alpha, "shellAlpha", "ShellAlpha", DEF_SHELL_ALPHA, t_Float},
+ {&verbose_p, "verbose", "Verbose", DEF_VERBOSE, t_Bool},
};
ModeSpecOpt molecule_opts = {countof(opts), opts, countof(vars), vars, NULL};
\f
/* shapes */
-static void
+static int
sphere (GLfloat x, GLfloat y, GLfloat z, GLfloat diameter, Bool wire)
{
int stacks = (scale_down ? SPHERE_STACKS_2 : SPHERE_STACKS);
glScalef (diameter, diameter, diameter);
unit_sphere (stacks, slices, wire);
glPopMatrix ();
-}
-
-
-static void
-load_font (ModeInfo *mi, char *res, XFontStruct **fontP, GLuint *dlistP)
-{
- const char *font = get_string_resource (res, "Font");
- XFontStruct *f;
- Font id;
- int first, last;
-
- if (!font) font = "-*-times-bold-r-normal-*-180-*";
-
- f = XLoadQueryFont(mi->dpy, font);
- if (!f) f = XLoadQueryFont(mi->dpy, "fixed");
-
- id = f->fid;
- first = f->min_char_or_byte2;
- last = f->max_char_or_byte2;
-
- clear_gl_error ();
- *dlistP = glGenLists ((GLuint) last+1);
- check_gl_error ("glGenLists");
- glXUseXFont(id, first, last-first+1, *dlistP + first);
- check_gl_error ("glXUseXFont");
- *fontP = f;
+ return stacks * slices;
}
load_fonts (ModeInfo *mi)
{
molecule_configuration *mc = &mcs[MI_SCREEN(mi)];
- load_font (mi, "atomFont", &mc->xfont1, &mc->font1_dlist);
- load_font (mi, "titleFont", &mc->xfont2, &mc->font2_dlist);
-}
-
-
-static int
-string_width (XFontStruct *f, const char *c)
-{
- int w = 0;
- while (*c)
- {
- int cc = *((unsigned char *) c);
- w += (f->per_char
- ? f->per_char[cc-f->min_char_or_byte2].rbearing
- : f->min_bounds.rbearing);
- c++;
- }
- return w;
+ load_font (mi->dpy, "atomFont", &mc->xfont1, &mc->font1_dlist);
+ load_font (mi->dpy, "titleFont", &mc->xfont2, &mc->font2_dlist);
}
static void
-set_atom_color (ModeInfo *mi, molecule_atom *a, Bool font_p)
+set_atom_color (ModeInfo *mi, molecule_atom *a, Bool font_p, GLfloat alpha)
{
atom_data *d;
GLfloat *gl_color;
gl_color[0] = xcolor.red / 65536.0;
gl_color[1] = xcolor.green / 65536.0;
gl_color[2] = xcolor.blue / 65536.0;
- gl_color[3] = 1.0;
}
+ gl_color[3] = alpha;
+
if (font_p)
- glColor3f (gl_color[0], gl_color[1], gl_color[2]);
+ glColor4f (gl_color[0], gl_color[1], gl_color[2], gl_color[3]);
else
glMaterialfv (GL_FRONT, GL_AMBIENT_AND_DIFFUSE, gl_color);
}
if (m->atoms[i].z > *z2) *z2 = m->atoms[i].z;
}
- *x1 -= 1;
- *y1 -= 1;
- *z1 -= 1;
- *x2 += 1;
- *y2 += 1;
- *z2 += 1;
+ *x1 -= 1.5;
+ *y1 -= 1.5;
+ *z1 -= 1.5;
+ *x2 += 1.5;
+ *y2 += 1.5;
+ *z2 += 1.5;
}
static void
draw_bounding_box (ModeInfo *mi)
{
- static GLfloat c1[4] = { 0.2, 0.2, 0.6, 1.0 };
+ static GLfloat c1[4] = { 0.2, 0.2, 0.4, 1.0 };
static GLfloat c2[4] = { 1.0, 0.0, 0.0, 1.0 };
int wire = MI_IS_WIREFRAME(mi);
GLfloat x1, y1, z1, x2, y2, z2;
}
-static void
-print_title_string (ModeInfo *mi, const char *string,
- GLfloat x, GLfloat y, XFontStruct *font)
-{
- molecule_configuration *mc = &mcs[MI_SCREEN(mi)];
- GLfloat line_height = font->ascent + font->descent;
- GLfloat sub_shift = (line_height * 0.3);
-
- y -= line_height;
-
- glPushAttrib (GL_TRANSFORM_BIT | /* for matrix contents */
- GL_ENABLE_BIT); /* for various glDisable calls */
- glDisable (GL_LIGHTING);
- glDisable (GL_DEPTH_TEST);
- {
- glMatrixMode(GL_PROJECTION);
- glPushMatrix();
- {
- glLoadIdentity();
-
- glMatrixMode(GL_MODELVIEW);
- glPushMatrix();
- {
- int i;
- int x2 = x;
- Bool sub_p = False;
- glLoadIdentity();
-
- gluOrtho2D (0, mi->xgwa.width, 0, mi->xgwa.height);
-
- set_atom_color (mi, 0, True);
-
- glRasterPos2f (x, y);
- for (i = 0; i < strlen(string); i++)
- {
- char c = string[i];
- if (c == '\n')
- {
- glRasterPos2f (x, (y -= line_height));
- x2 = x;
- }
- else if (c == '(' && (isdigit (string[i+1])))
- {
- sub_p = True;
- glRasterPos2f (x2, (y -= sub_shift));
- }
- else if (c == ')' && sub_p)
- {
- sub_p = False;
- glRasterPos2f (x2, (y += sub_shift));
- }
- else
- {
- glCallList (mc->font2_dlist + (int)(c));
- x2 += (font->per_char
- ? font->per_char[c - font->min_char_or_byte2].width
- : font->min_bounds.width);
- }
- }
- }
- glPopMatrix();
- }
- glMatrixMode(GL_PROJECTION);
- glPopMatrix();
- }
- glPopAttrib();
-
- glMatrixMode(GL_MODELVIEW);
-}
-
/* Constructs the GL shapes of the current molecule
*/
static void
-build_molecule (ModeInfo *mi)
+build_molecule (ModeInfo *mi, Bool transparent_p)
{
molecule_configuration *mc = &mcs[MI_SCREEN(mi)];
int wire = MI_IS_WIREFRAME(mi);
int i;
+ GLfloat alpha = transparent_p ? shell_alpha : 1.0;
+ int polys = 0;
molecule *m = &mc->molecules[mc->which];
}
if (!wire)
- set_atom_color (mi, 0, False);
+ set_atom_color (mi, 0, False, alpha);
if (do_bonds)
for (i = 0; i < m->nbonds; i++)
glVertex3f(from->x, from->y, from->z);
glVertex3f(to->x, to->y, to->z);
glEnd();
+ polys++;
}
else
{
tube (from->x, from->y, from->z,
to->x, to->y, to->z,
thickness, cap_size,
- faces, smooth, False, wire);
+ faces, smooth, (!do_atoms || do_shells), wire);
+ polys += faces;
}
}
{
molecule_atom *a = &m->atoms[i];
GLfloat size = atom_size (a);
- set_atom_color (mi, a, False);
- sphere (a->x, a->y, a->z, size, wire);
+ set_atom_color (mi, a, False, alpha);
+ polys += sphere (a->x, a->y, a->z, size, wire);
}
- if (do_bbox)
- draw_bounding_box (mi);
+ if (do_bbox && !transparent_p)
+ {
+ draw_bounding_box (mi);
+ polys += 4;
+ }
- if (do_titles && m->label && *m->label)
- print_title_string (mi, m->label,
- 10, mi->xgwa.height - 10,
- mc->xfont2);
+ mc->polygon_count += polys;
}
}
+static void
+parse_error (const char *file, int lineno, const char *line)
+{
+ fprintf (stderr, "%s: %s: parse error, line %d: %s\n",
+ progname, file, lineno, line);
+ exit (1);
+}
+
/* This function is crap.
*/
char *name = (char *) calloc (1, 4);
GLfloat x = -999, y = -999, z = -999;
- sscanf (s+7, " %d ", &id);
+ if (1 != sscanf (s+7, " %d ", &id))
+ parse_error (filename, line, s);
strncpy (name, s+12, 3);
while (isspace(*name)) name++;
*ss = tolower(*ss);
ss++;
}
- sscanf (s + 32, " %f %f %f ", &x, &y, &z);
+ if (3 != sscanf (s + 32, " %f %f %f ", &x, &y, &z))
+ parse_error (filename, line, s);
+
/*
fprintf (stderr, "%s: %s: %d: atom: %d \"%s\" %9.4f %9.4f %9.4f\n",
progname, filename, line,
char *name = (char *) calloc (1, 4);
GLfloat x = -999, y = -999, z = -999;
- sscanf (s+7, " %d ", &id);
+ if (1 != sscanf (s+7, " %d ", &id))
+ parse_error (filename, line, s);
strncpy (name, s+12, 3);
while (isspace(*name)) name++;
ss = name + strlen(name)-1;
while (isspace(*ss) && ss > name)
*ss-- = 0;
- sscanf (s + 30, " %f %f %f ", &x, &y, &z);
+ if (3 != sscanf (s + 30, " %f %f %f ", &x, &y, &z))
+ parse_error (filename, line, s);
/*
fprintf (stderr, "%s: %s: %d: atom: %d \"%s\" %9.4f %9.4f %9.4f\n",
progname, filename, line,
}
-static void
+static int
parse_pdb_file (molecule *m, const char *name)
{
FILE *in;
char *buf = (char *) malloc(1024 + strlen(name));
sprintf(buf, "%s: error reading \"%s\"", progname, name);
perror(buf);
- exit (1);
+ return -1;
}
buf = (char *) malloc (buf_size);
{
fprintf (stderr, "%s: file %s contains no atomic coordinates!\n",
progname, name);
- exit (1);
+ return -1;
}
if (!m->nbonds && do_bonds)
progname, name);
do_bonds = 0;
}
+
+ return 0;
}
free (counts[i].atom);
s += strlen (s);
if (counts[i].count > 1)
- sprintf (s, "(%d)", counts[i].count);
+ sprintf (s, "[%d]", counts[i].count); /* use [] to get subscripts */
s += strlen (s);
i++;
}
static void
special_case_formula (char *f)
{
- if (!strcmp(f, "H(2)Be")) strcpy(f, "BeH(2)");
- else if (!strcmp(f, "H(3)B")) strcpy(f, "BH(3)");
- else if (!strcmp(f, "H(3)N")) strcpy(f, "NH(3)");
+ if (!strcmp(f, "H[2]Be")) strcpy(f, "BeH[2]");
+ else if (!strcmp(f, "H[3]B")) strcpy(f, "BH[3]");
+ else if (!strcmp(f, "H[3]N")) strcpy(f, "NH[3]");
else if (!strcmp(f, "CHN")) strcpy(f, "HCN");
else if (!strcmp(f, "CKN")) strcpy(f, "KCN");
- else if (!strcmp(f, "H(4)N(2)")) strcpy(f, "N(2)H(4)");
- else if (!strcmp(f, "Cl(3)P")) strcpy(f, "PCl(3)");
- else if (!strcmp(f, "Cl(5)P")) strcpy(f, "PCl(5)");
+ else if (!strcmp(f, "H[4]N[2]")) strcpy(f, "N[2]H[4]");
+ else if (!strcmp(f, "Cl[3]P")) strcpy(f, "PCl[3]");
+ else if (!strcmp(f, "Cl[5]P")) strcpy(f, "PCl[5]");
}
{
molecule_configuration *mc = &mcs[MI_SCREEN(mi)];
int wire = MI_IS_WIREFRAME(mi);
- Bool verbose_p = False;
int i;
- if (!molecule_str || !*molecule_str ||
- !strcmp(molecule_str, "(default)")) /* do the builtins */
- {
- mc->nmolecules = countof(builtin_pdb_data);
- mc->molecules = (molecule *) calloc (sizeof (molecule), mc->nmolecules);
- for (i = 0; i < mc->nmolecules; i++)
- {
- char name[100];
- sprintf (name, "<builtin-%d>", i);
- if (verbose_p) fprintf (stderr, "%s: reading %s\n", progname, name);
- parse_pdb_data (&mc->molecules[i], builtin_pdb_data[i], name, 1);
- }
- }
- else /* Load a file */
+ mc->nmolecules = 0;
+ if (molecule_str && *molecule_str &&
+ strcmp(molecule_str, "(default)")) /* try external PDB files */
{
/* The -molecule option can point to a .pdb file, or to
a directory of them.
int nfiles = 0;
int list_size = 0;
char **files = 0;
+ int molecule_ctr;
if (!stat (molecule_str, &st) &&
S_ISDIR (st.st_mode))
closedir (pdb_dir);
if (nfiles == 0)
- {
- fprintf (stderr, "%s: no .pdb files in directory %s\n",
- progname, molecule_str);
- exit (1);
- }
+ fprintf (stderr, "%s: no .pdb files in directory %s\n",
+ progname, molecule_str);
}
else
{
mc->nmolecules = nfiles;
mc->molecules = (molecule *) calloc (sizeof (molecule), mc->nmolecules);
+ molecule_ctr = 0;
for (i = 0; i < mc->nmolecules; i++)
{
if (verbose_p)
fprintf (stderr, "%s: reading %s\n", progname, files[i]);
- parse_pdb_file (&mc->molecules[i], files[i]);
-
- if ((wire || !do_atoms) &&
- !do_labels &&
- mc->molecules[i].nbonds == 0)
+ if (!parse_pdb_file (&mc->molecules[molecule_ctr], files[i]))
{
- /* If we're not drawing atoms (e.g., wireframe mode), and
- there is no bond info, then make sure labels are turned on,
- or we'll be looking at a black screen... */
- fprintf (stderr, "%s: %s: no bonds: turning -label on.\n",
- progname, files[i]);
- do_labels = 1;
- }
-
- free (files[i]);
- files[i] = 0;
+ if ((wire || !do_atoms) &&
+ !do_labels &&
+ mc->molecules[molecule_ctr].nbonds == 0)
+ {
+ /* If we're not drawing atoms (e.g., wireframe mode), and
+ there is no bond info, then make sure labels are turned
+ on, or we'll be looking at a black screen... */
+ fprintf (stderr, "%s: %s: no bonds: turning -label on.\n",
+ progname, files[i]);
+ do_labels = 1;
+ }
+ free (files[i]);
+ files[i] = 0;
+ molecule_ctr++;
+ }
}
free (files);
files = 0;
+ mc->nmolecules = molecule_ctr;
+ }
+
+ if (mc->nmolecules == 0) /* do the builtins if no files */
+ {
+ mc->nmolecules = countof(builtin_pdb_data);
+ mc->molecules = (molecule *) calloc (sizeof (molecule), mc->nmolecules);
+ for (i = 0; i < mc->nmolecules; i++)
+ {
+ char name[100];
+ sprintf (name, "<builtin-%d>", i);
+ if (verbose_p) fprintf (stderr, "%s: reading %s\n", progname, name);
+ parse_pdb_data (&mc->molecules[i], builtin_pdb_data[i], name, 1);
+ }
}
for (i = 0; i < mc->nmolecules; i++)
glMatrixMode(GL_PROJECTION);
glLoadIdentity();
- gluPerspective (30.0, 1/h, 20.0, 40.0);
+ gluPerspective (30.0, 1/h, 20.0, 100.0);
glMatrixMode(GL_MODELVIEW);
glLoadIdentity();
glLightfv(GL_LIGHT0, GL_AMBIENT, amb);
glLightfv(GL_LIGHT0, GL_DIFFUSE, dif);
glLightfv(GL_LIGHT0, GL_SPECULAR, spc);
-
- orig_do_labels = do_labels;
- orig_do_bonds = do_bonds;
- orig_wire = MI_IS_WIREFRAME(mi);
}
{
molecule_configuration *mc = &mcs[MI_SCREEN(mi)];
const char *s = "Constructing molecules...";
- print_title_string (mi, s,
- mi->xgwa.width - (string_width (mc->xfont2, s) + 40),
- 10 + mc->xfont2->ascent + mc->xfont2->descent,
- mc->xfont2);
+ print_gl_string (mi->dpy, mc->xfont2, mc->font2_dlist,
+ mi->xgwa.width, mi->xgwa.height,
+ 10, mi->xgwa.height - 10,
+ s);
glFinish();
glXSwapBuffers(MI_DISPLAY(mi), MI_WINDOW(mi));
}
molecule_configuration *mc = &mcs[MI_SCREEN(mi)];
if (event->xany.type == ButtonPress &&
- event->xbutton.button & Button1)
+ event->xbutton.button == Button1)
{
mc->button_down_p = True;
gltrackball_start (mc->trackball,
return True;
}
else if (event->xany.type == ButtonRelease &&
- event->xbutton.button & Button1)
+ event->xbutton.button == Button1)
{
mc->button_down_p = False;
return True;
}
+ else if (event->xany.type == ButtonPress &&
+ (event->xbutton.button == Button4 ||
+ event->xbutton.button == Button5))
+ {
+ gltrackball_mousewheel (mc->trackball, event->xbutton.button, 10,
+ !!event->xbutton.state);
+ return True;
+ }
+ else if (event->xany.type == KeyPress)
+ {
+ KeySym keysym;
+ char c = 0;
+ XLookupString (&event->xkey, &c, 1, &keysym, 0);
+
+ if (c == ' ' || c == '\t' || c == '\r' || c == '\n')
+ {
+ GLfloat speed = 4.0;
+ mc->mode = 1;
+ mc->mode_tick = 10 * speed;
+ return True;
+ }
+ }
else if (event->xany.type == MotionNotify &&
mc->button_down_p)
{
{
Bool spinx=False, spiny=False, spinz=False;
- double spin_speed = 2.0;
- double wander_speed = 0.03;
+ double spin_speed = 0.5;
+ double spin_accel = 0.3;
+ double wander_speed = 0.01;
char *s = do_spin;
while (*s)
mc->rot = make_rotator (spinx ? spin_speed : 0,
spiny ? spin_speed : 0,
spinz ? spin_speed : 0,
- 1.0,
+ spin_accel,
do_wander ? wander_speed : 0,
(spinx && spiny && spinz));
mc->trackball = gltrackball_init ();
}
+ orig_do_labels = do_labels;
+ orig_do_atoms = do_atoms;
+ orig_do_bonds = do_bonds;
+ orig_do_shells = do_shells;
+ orig_wire = MI_IS_WIREFRAME(mi);
+
mc->molecule_dlist = glGenLists(1);
+ if (do_shells)
+ mc->shell_dlist = glGenLists(1);
load_molecules (mi);
mc->which = random() % mc->nmolecules;
"NoLabelThreshold");
mc->wireframe_threshold = get_float_resource ("wireframeThreshold",
"WireframeThreshold");
+ mc->mode = 0;
if (wire)
do_bonds = 1;
glPushMatrix();
if (!wire)
- set_atom_color (mi, a, True);
+ set_atom_color (mi, a, True, 1);
/* First, we translate the origin to the center of the atom.
}
+static void
+pick_new_molecule (ModeInfo *mi, time_t last)
+{
+ molecule_configuration *mc = &mcs[MI_SCREEN(mi)];
+
+ if (mc->nmolecules == 1)
+ {
+ if (last != 0) return;
+ mc->which = 0;
+ }
+ else if (last == 0)
+ {
+ mc->which = random() % mc->nmolecules;
+ }
+ else
+ {
+ int n = mc->which;
+ while (n == mc->which)
+ n = random() % mc->nmolecules;
+ mc->which = n;
+ }
+
+ if (verbose_p)
+ {
+ char *name = strdup (mc->molecules[mc->which].label);
+ char *s = strpbrk (name, "\r\n");
+ if (s) *s = 0;
+ fprintf (stderr, "%s: drawing %s (%d)\n", progname, name, mc->which);
+ free (name);
+ }
+
+ mc->polygon_count = 0;
+
+ glNewList (mc->molecule_dlist, GL_COMPILE);
+ ensure_bounding_box_visible (mi);
+
+ do_labels = orig_do_labels;
+ do_atoms = orig_do_atoms;
+ do_bonds = orig_do_bonds;
+ do_shells = orig_do_shells;
+ MI_IS_WIREFRAME(mi) = orig_wire;
+
+ if (mc->molecule_size > mc->no_label_threshold)
+ do_labels = 0;
+ if (mc->molecule_size > mc->wireframe_threshold)
+ MI_IS_WIREFRAME(mi) = 1;
+
+ if (MI_IS_WIREFRAME(mi))
+ do_bonds = 1, do_shells = 0;
+
+ if (!do_bonds)
+ do_shells = 0;
+
+ if (! (do_bonds || do_atoms || do_labels))
+ {
+ /* Make sure *something* shows up! */
+ MI_IS_WIREFRAME(mi) = 1;
+ do_bonds = 1;
+ }
+
+ build_molecule (mi, False);
+ glEndList();
+
+ if (do_shells)
+ {
+ glNewList (mc->shell_dlist, GL_COMPILE);
+ ensure_bounding_box_visible (mi);
+
+ do_labels = 0;
+ do_atoms = 1;
+ do_bonds = 0;
+
+ build_molecule (mi, True);
+
+ glEndList();
+ do_bonds = orig_do_bonds;
+ do_atoms = orig_do_atoms;
+ do_labels = orig_do_labels;
+ }
+}
+
+
void
draw_molecule (ModeInfo *mi)
{
static time_t last = 0;
time_t now = time ((time_t *) 0);
+ GLfloat speed = 4.0; /* speed at which the zoom out/in happens */
molecule_configuration *mc = &mcs[MI_SCREEN(mi)];
Display *dpy = MI_DISPLAY(mi);
if (!mc->glx_context)
return;
- if (last + timeout <= now && /* randomize molecules every -timeout seconds */
- !mc->button_down_p)
+ if (last == 0)
{
- if (mc->nmolecules == 1)
- {
- if (last != 0) goto SKIP;
- mc->which = 0;
- }
- else if (last == 0)
+ pick_new_molecule (mi, last);
+ last = now;
+ }
+ else if (mc->mode == 0)
+ {
+ static int tick = 0;
+ if (tick++ > 10)
{
- mc->which = random() % mc->nmolecules;
+ time_t now = time((time_t *) 0);
+ if (last == 0) last = now;
+ tick = 0;
+
+ if (!mc->button_down_p &&
+ mc->nmolecules > 1 &&
+ last + timeout <= now)
+ {
+ /* randomize molecules every -timeout seconds */
+ mc->mode = 1; /* go out */
+ mc->mode_tick = 10 * speed;
+ last = now;
+ }
}
- else
+ }
+ else if (mc->mode == 1) /* out */
+ {
+ if (--mc->mode_tick <= 0)
{
- int n = mc->which;
- while (n == mc->which)
- n = random() % mc->nmolecules;
- mc->which = n;
+ mc->mode_tick = 10 * speed;
+ mc->mode = 2; /* go in */
+ pick_new_molecule (mi, last);
+ last = now;
}
-
- last = now;
-
-
- glNewList (mc->molecule_dlist, GL_COMPILE);
- ensure_bounding_box_visible (mi);
-
- do_labels = orig_do_labels;
- do_bonds = orig_do_bonds;
- MI_IS_WIREFRAME(mi) = orig_wire;
-
- if (mc->molecule_size > mc->no_label_threshold)
- do_labels = 0;
- if (mc->molecule_size > mc->wireframe_threshold)
- MI_IS_WIREFRAME(mi) = 1;
-
- if (MI_IS_WIREFRAME(mi))
- do_bonds = 1;
-
- build_molecule (mi);
- glEndList();
}
- SKIP:
+ else if (mc->mode == 2) /* in */
+ {
+ if (--mc->mode_tick <= 0)
+ mc->mode = 0; /* normal */
+ }
+ else
+ abort();
glPushMatrix ();
glScalef(1.1, 1.1, 1.1);
}
glClear(GL_COLOR_BUFFER_BIT | GL_DEPTH_BUFFER_BIT);
+
+ if (mc->mode != 0)
+ {
+ GLfloat s = (mc->mode == 1
+ ? mc->mode_tick / (10 * speed)
+ : ((10 * speed) - mc->mode_tick + 1) / (10 * speed));
+ glScalef (s, s, s);
+ }
+
+ glPushMatrix();
glCallList (mc->molecule_dlist);
- draw_labels (mi);
+
+ if (mc->mode == 0)
+ {
+ molecule *m = &mc->molecules[mc->which];
+
+ draw_labels (mi);
+
+ /* This can't go in the display list, or the characters are spaced
+ wrongly when the window is resized. */
+ if (do_titles && m->label && *m->label)
+ {
+ set_atom_color (mi, 0, True, 1);
+ print_gl_string (mi->dpy, mc->xfont2, mc->font2_dlist,
+ mi->xgwa.width, mi->xgwa.height,
+ 10, mi->xgwa.height - 10,
+ m->label);
+ }
+ }
+ glPopMatrix();
+
+ if (do_shells)
+ {
+ glColorMask (GL_FALSE, GL_FALSE, GL_FALSE, GL_FALSE);
+ glPushMatrix();
+ glCallList (mc->shell_dlist);
+ glPopMatrix();
+ glColorMask (GL_TRUE, GL_TRUE, GL_TRUE, GL_TRUE);
+
+ glDepthFunc (GL_EQUAL);
+ glEnable (GL_BLEND);
+ glBlendFunc (GL_SRC_ALPHA, GL_ONE_MINUS_SRC_ALPHA);
+ glPushMatrix();
+ glCallList (mc->shell_dlist);
+ glPopMatrix();
+ glDepthFunc (GL_LESS);
+ glDisable (GL_BLEND);
+ }
glPopMatrix ();
+ mi->polygon_count = mc->polygon_count;
+
if (mi->fps_p) do_fps (mi);
glFinish();
projects / xscreensaver / blobdiff