X-Git-Url: http://git.hungrycats.org/cgi-bin/gitweb.cgi?a=blobdiff_plain;f=hacks%2Fglx%2Fmolecule.c;h=a68302860965508aa7908dcd5950db40cc792732;hb=0d6b320def9180cf907ceaed56b23a972a11b757;hp=85c6317396e6f081bb3d5a5440d941c20b4f98be;hpb=e4fa2ac140f7bc56571373a7b7eb585fa4500e38;p=xscreensaver diff --git a/hacks/glx/molecule.c b/hacks/glx/molecule.c index 85c63173..a6830286 100644 --- a/hacks/glx/molecule.c +++ b/hacks/glx/molecule.c @@ -1,4 +1,4 @@ -/* molecule, Copyright (c) 2001, 2004 Jamie Zawinski +/* molecule, Copyright (c) 2001-2005 Jamie Zawinski * Draws molecules, based on coordinates from PDB (Protein Data Base) files. * * Permission to use, copy, modify, distribute, and sell this software and its @@ -39,20 +39,15 @@ #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" \ @@ -66,6 +61,7 @@ #include "colors.h" #include "sphere.h" #include "tube.h" +#include "glxfonts.h" #include "rotator.h" #include "gltrackball.h" @@ -77,8 +73,8 @@ #include #include -#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 */ @@ -166,10 +162,15 @@ typedef struct { 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; @@ -184,40 +185,52 @@ static Bool do_titles; 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}; @@ -227,7 +240,7 @@ ModeSpecOpt molecule_opts = {countof(opts), opts, countof(vars), vars, NULL}; /* 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); @@ -238,33 +251,8 @@ sphere (GLfloat x, GLfloat y, GLfloat z, GLfloat diameter, Bool wire) 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; } @@ -272,24 +260,8 @@ static void 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); } @@ -320,7 +292,7 @@ get_atom_data (const char *atom_name) 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; @@ -350,11 +322,12 @@ set_atom_color (ModeInfo *mi, molecule_atom *a, Bool font_p) 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); } @@ -441,19 +414,19 @@ molecule_bounding_box (ModeInfo *mi, 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; @@ -551,85 +524,17 @@ ensure_bounding_box_visible (ModeInfo *mi) } -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]; @@ -653,7 +558,7 @@ build_molecule (ModeInfo *mi) } 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++) @@ -668,6 +573,7 @@ build_molecule (ModeInfo *mi) glVertex3f(from->x, from->y, from->z); glVertex3f(to->x, to->y, to->z); glEnd(); + polys++; } else { @@ -685,7 +591,8 @@ build_molecule (ModeInfo *mi) 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; } } @@ -694,17 +601,17 @@ build_molecule (ModeInfo *mi) { 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; } @@ -758,6 +665,14 @@ push_bond (molecule *m, int from, int to) } +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. */ @@ -842,7 +757,8 @@ parse_pdb_data (molecule *m, const char *data, const char *filename, int 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++; @@ -855,7 +771,9 @@ parse_pdb_data (molecule *m, const char *data, const char *filename, int line) *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, @@ -869,14 +787,16 @@ parse_pdb_data (molecule *m, const char *data, const char *filename, int 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, @@ -921,7 +841,7 @@ parse_pdb_data (molecule *m, const char *data, const char *filename, int line) } -static void +static int parse_pdb_file (molecule *m, const char *name) { FILE *in; @@ -935,7 +855,7 @@ parse_pdb_file (molecule *m, const char *name) 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); @@ -955,7 +875,7 @@ parse_pdb_file (molecule *m, const char *name) { fprintf (stderr, "%s: file %s contains no atomic coordinates!\n", progname, name); - exit (1); + return -1; } if (!m->nbonds && do_bonds) @@ -964,6 +884,8 @@ parse_pdb_file (molecule *m, const char *name) progname, name); do_bonds = 0; } + + return 0; } @@ -1028,7 +950,7 @@ generate_molecule_formula (molecule *m) 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++; } @@ -1049,14 +971,14 @@ generate_molecule_formula (molecule *m) 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]"); } @@ -1083,23 +1005,11 @@ load_molecules (ModeInfo *mi) { 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, "", 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. @@ -1108,6 +1018,7 @@ load_molecules (ModeInfo *mi) int nfiles = 0; int list_size = 0; char **files = 0; + int molecule_ctr; if (!stat (molecule_str, &st) && S_ISDIR (st.st_mode)) @@ -1164,11 +1075,8 @@ load_molecules (ModeInfo *mi) 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 { @@ -1181,30 +1089,46 @@ load_molecules (ModeInfo *mi) 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, "", 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++) @@ -1227,7 +1151,7 @@ reshape_molecule (ModeInfo *mi, int width, int height) 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(); @@ -1250,10 +1174,6 @@ gl_init (ModeInfo *mi) 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); } @@ -1262,10 +1182,10 @@ startup_blurb (ModeInfo *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)); } @@ -1276,7 +1196,7 @@ molecule_handle_event (ModeInfo *mi, XEvent *event) 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, @@ -1285,11 +1205,33 @@ molecule_handle_event (ModeInfo *mi, XEvent *event) 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) { @@ -1332,8 +1274,9 @@ init_molecule (ModeInfo *mi) { 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) @@ -1354,13 +1297,21 @@ init_molecule (ModeInfo *mi) 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; @@ -1369,6 +1320,7 @@ init_molecule (ModeInfo *mi) "NoLabelThreshold"); mc->wireframe_threshold = get_float_resource ("wireframeThreshold", "WireframeThreshold"); + mc->mode = 0; if (wire) do_bonds = 1; @@ -1402,7 +1354,7 @@ draw_labels (ModeInfo *mi) 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. @@ -1463,11 +1415,94 @@ draw_labels (ModeInfo *mi) } +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); @@ -1476,48 +1511,48 @@ draw_molecule (ModeInfo *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); @@ -1538,11 +1573,59 @@ draw_molecule (ModeInfo *mi) } 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();