X-Git-Url: http://git.hungrycats.org/cgi-bin/gitweb.cgi?p=xscreensaver;a=blobdiff_plain;f=hacks%2Fglx%2Fmolecule.c;h=5178da62e0940a121ccf1db48fc03f249a039fdf;hp=a787b0117445be7debcd0d59ce67488246c9aef4;hb=6b1c86cf395f59389e4ece4ea8f4bea2c332745b;hpb=447db08c956099b3b183886729108bf5b364c4b8 diff --git a/hacks/glx/molecule.c b/hacks/glx/molecule.c index a787b011..5178da62 100644 --- a/hacks/glx/molecule.c +++ b/hacks/glx/molecule.c @@ -1,4 +1,4 @@ -/* molecule, Copyright (c) 2001-2005 Jamie Zawinski +/* molecule, Copyright (c) 2001-2006 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 @@ -12,39 +12,15 @@ /* Documentation on the PDB file format: - http://www.rcsb.org/pdb/docs/format/pdbguide2.2/guide2.2_frame.html + http://www.wwpdb.org/docs.html + http://www.rcsb.org/pdb/file_formats/pdb/pdbguide2.2/guide2.2_frame.html Good source of PDB files: http://www.sci.ouc.bc.ca/chem/molecule/molecule.html + http://www.umass.edu/microbio/rasmol/whereget.htm + http://www.wwpdb.org/docs.html */ -#include -#include -#include -#include -#include - -#define PROGCLASS "Molecule" -#define HACK_INIT init_molecule -#define HACK_DRAW draw_molecule -#define HACK_RESHAPE reshape_molecule -#define HACK_HANDLE_EVENT molecule_handle_event -#define EVENT_MASK PointerMotionMask -#define molecule_opts xlockmore_opts - -#define DEF_TIMEOUT "20" -#define DEF_SPIN "XYZ" -#define DEF_WANDER "False" -#define DEF_LABELS "True" -#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" \ "*showFPS: False \n" \ "*wireframe: False \n" \ @@ -53,7 +29,8 @@ "*noLabelThreshold: 30 \n" \ "*wireframeThreshold: 150 \n" \ - +# define refresh_molecule 0 +# define release_molecule 0 #undef countof #define countof(x) (sizeof((x))/sizeof((*x))) @@ -67,11 +44,23 @@ #ifdef USE_GL /* whole file */ -#include +#include +#include +#include #include -#include -#include -#include + +#define DEF_TIMEOUT "20" +#define DEF_SPIN "XYZ" +#define DEF_WANDER "False" +#define DEF_LABELS "True" +#define DEF_TITLES "True" +#define DEF_ATOMS "True" +#define DEF_BONDS "True" +#define DEF_SHELLS "True" +#define DEF_BBOX "False" +#define DEF_SHELL_ALPHA "0.3" +#define DEF_MOLECULE "(default)" +#define DEF_VERBOSE "False" #define SPHERE_SLICES 24 /* how densely to render spheres */ #define SPHERE_STACKS 12 @@ -84,7 +73,6 @@ # define TUBE_FACES 8 #endif -static int scale_down; #define SPHERE_SLICES_2 7 #define SPHERE_STACKS_2 4 #define TUBE_FACES_2 3 @@ -112,16 +100,16 @@ typedef struct { /* These are the traditional colors used to render these atoms, and their approximate size in angstroms. */ -static atom_data all_atom_data[] = { - { "H", 1.17, 0, "White", "Grey70", { 0, }}, - { "C", 1.75, 0, "Grey60", "White", { 0, }}, - { "CA", 1.80, 0, "Blue", "LightBlue", { 0, }}, - { "N", 1.55, 0, "LightSteelBlue3", "SlateBlue1", { 0, }}, - { "O", 1.40, 0, "Red", "LightPink", { 0, }}, - { "P", 1.28, 0, "MediumPurple", "PaleVioletRed", { 0, }}, - { "S", 1.80, 0, "Yellow4", "Yellow1", { 0, }}, - { "bond", 0, 0, "Grey70", "Yellow1", { 0, }}, - { "*", 1.40, 0, "Green4", "LightGreen", { 0, }} +static const atom_data all_atom_data[] = { + { "H", 1.17, 0.40, "#FFFFFF", "#B3B3B3", { 0, }}, + { "C", 1.75, 0.58, "#999999", "#FFFFFF", { 0, }}, + { "CA", 1.80, 0.60, "#0000FF", "#ADD8E6", { 0, }}, + { "N", 1.55, 0.52, "#A2B5CD", "#836FFF", { 0, }}, + { "O", 1.40, 0.47, "#FF0000", "#FFB6C1", { 0, }}, + { "P", 1.28, 0.43, "#9370DB", "#DB7093", { 0, }}, + { "S", 1.80, 0.60, "#8B8B00", "#FFFF00", { 0, }}, + { "bond", 0, 0, "#B3B3B3", "#FFFF00", { 0, }}, + { "*", 1.40, 0.47, "#008B00", "#90EE90", { 0, }} }; @@ -129,7 +117,7 @@ typedef struct { int id; /* sequence number in the PDB file */ const char *label; /* The atom name */ GLfloat x, y, z; /* position in 3-space (angstroms) */ - atom_data *data; /* computed: which style of atom this is */ + const atom_data *data; /* computed: which style of atom this is */ } molecule_atom; typedef struct { @@ -172,6 +160,11 @@ typedef struct { GLuint font1_dlist, font2_dlist; int polygon_count; + time_t draw_time; + int draw_tick; + + int scale_down; + } molecule_configuration; @@ -233,7 +226,7 @@ static argtype vars[] = { {&verbose_p, "verbose", "Verbose", DEF_VERBOSE, t_Bool}, }; -ModeSpecOpt molecule_opts = {countof(opts), opts, countof(vars), vars, NULL}; +ENTRYPOINT ModeSpecOpt molecule_opts = {countof(opts), opts, countof(vars), vars, NULL}; @@ -241,10 +234,11 @@ ModeSpecOpt molecule_opts = {countof(opts), opts, countof(vars), vars, NULL}; /* shapes */ static int -sphere (GLfloat x, GLfloat y, GLfloat z, GLfloat diameter, Bool wire) +sphere (molecule_configuration *mc, + GLfloat x, GLfloat y, GLfloat z, GLfloat diameter, Bool wire) { - int stacks = (scale_down ? SPHERE_STACKS_2 : SPHERE_STACKS); - int slices = (scale_down ? SPHERE_SLICES_2 : SPHERE_SLICES); + int stacks = (mc->scale_down ? SPHERE_STACKS_2 : SPHERE_STACKS); + int slices = (mc->scale_down ? SPHERE_SLICES_2 : SPHERE_SLICES); glPushMatrix (); glTranslatef (x, y, z); @@ -265,11 +259,11 @@ load_fonts (ModeInfo *mi) } -static atom_data * +static const atom_data * get_atom_data (const char *atom_name) { int i; - atom_data *d = 0; + const atom_data *d = 0; char *n = strdup (atom_name); char *n2 = n; int L; @@ -292,21 +286,31 @@ get_atom_data (const char *atom_name) static void -set_atom_color (ModeInfo *mi, molecule_atom *a, Bool font_p, GLfloat alpha) +set_atom_color (ModeInfo *mi, const molecule_atom *a, + Bool font_p, GLfloat alpha) { - atom_data *d; - GLfloat *gl_color; + const atom_data *d; + GLfloat gl_color[4]; if (a) d = a->data; else + d = get_atom_data ("bond"); + + if (font_p) { - static atom_data *def_data = 0; - if (!def_data) def_data = get_atom_data ("bond"); - d = def_data; + gl_color[0] = d->gl_color[4]; + gl_color[1] = d->gl_color[5]; + gl_color[2] = d->gl_color[6]; + gl_color[3] = d->gl_color[7]; + } + else + { + gl_color[0] = d->gl_color[0]; + gl_color[1] = d->gl_color[1]; + gl_color[2] = d->gl_color[2]; + gl_color[3] = d->gl_color[3]; } - - gl_color = (!font_p ? d->gl_color : (d->gl_color + 4)); if (gl_color[3] == 0) { @@ -334,25 +338,10 @@ set_atom_color (ModeInfo *mi, molecule_atom *a, Bool font_p, GLfloat alpha) static GLfloat -atom_size (molecule_atom *a) +atom_size (const molecule_atom *a) { if (do_bonds) - { - if (a->data->size2 == 0) - { - /* let the molecules have the same relative sizes, but scale - them to a smaller range, so that the bond-tubes are - actually visible... - */ - GLfloat bot = 0.4; - GLfloat top = 0.6; - GLfloat min = 1.17; - GLfloat max = 1.80; - GLfloat ratio = (a->data->size - min) / (max - min); - a->data->size2 = bot + (ratio * (top - bot)); - } - return a->data->size2; - } + return a->data->size2; else return a->data->size; } @@ -426,8 +415,8 @@ molecule_bounding_box (ModeInfo *mi, static void draw_bounding_box (ModeInfo *mi) { - static GLfloat c1[4] = { 0.2, 0.2, 0.4, 1.0 }; - static GLfloat c2[4] = { 1.0, 0.0, 0.0, 1.0 }; + static const GLfloat c1[4] = { 0.2, 0.2, 0.4, 1.0 }; + static const GLfloat c2[4] = { 1.0, 0.0, 0.0, 1.0 }; int wire = MI_IS_WIREFRAME(mi); GLfloat x1, y1, z1, x2, y2, z2; molecule_bounding_box (mi, &x1, &y1, &z1, &x2, &y2, &z2); @@ -508,14 +497,14 @@ ensure_bounding_box_visible (ModeInfo *mi) mc->molecule_size = size; - scale_down = 0; + mc->scale_down = 0; if (size > max_size) { GLfloat scale = max_size / size; glScalef (scale, scale, scale); - scale_down = scale < 0.3; + mc->scale_down = scale < 0.3; } glTranslatef (-(x1 + w/2), @@ -563,9 +552,9 @@ build_molecule (ModeInfo *mi, Bool transparent_p) if (do_bonds) for (i = 0; i < m->nbonds; i++) { - molecule_bond *b = &m->bonds[i]; - molecule_atom *from = get_atom (m->atoms, m->natoms, b->from); - molecule_atom *to = get_atom (m->atoms, m->natoms, b->to); + const molecule_bond *b = &m->bonds[i]; + const molecule_atom *from = get_atom (m->atoms, m->natoms, b->from); + const molecule_atom *to = get_atom (m->atoms, m->natoms, b->to); if (wire) { @@ -577,7 +566,7 @@ build_molecule (ModeInfo *mi, Bool transparent_p) } else { - int faces = (scale_down ? TUBE_FACES_2 : TUBE_FACES); + int faces = (mc->scale_down ? TUBE_FACES_2 : TUBE_FACES); # ifdef SMOOTH_TUBE int smooth = True; # else @@ -588,21 +577,20 @@ build_molecule (ModeInfo *mi, Bool transparent_p) if (thickness > 0.3) thickness = 0.3; - tube (from->x, from->y, from->z, - to->x, to->y, to->z, - thickness, cap_size, - faces, smooth, (!do_atoms || do_shells), wire); - polys += faces; + polys += tube (from->x, from->y, from->z, + to->x, to->y, to->z, + thickness, cap_size, + faces, smooth, (!do_atoms || do_shells), wire); } } if (!wire && do_atoms) for (i = 0; i < m->natoms; i++) { - molecule_atom *a = &m->atoms[i]; + const molecule_atom *a = &m->atoms[i]; GLfloat size = atom_size (a); set_atom_color (mi, a, False, alpha); - polys += sphere (a->x, a->y, a->z, size, wire); + polys += sphere (mc, a->x, a->y, a->z, size, wire); } if (do_bbox && !transparent_p) @@ -665,6 +653,14 @@ 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. */ @@ -735,6 +731,15 @@ parse_pdb_data (molecule *m, const char *data, const char *filename, int line) !strncmp (s, "MTRIX3", 6) || !strncmp (s, "SHEET ", 6) || !strncmp (s, "CISPEP", 6) || +/* + !strncmp (s, "SEQADV", 6) || + !strncmp (s, "SITE ", 5) || + !strncmp (s, "FTNOTE", 6) || + !strncmp (s, "MODEL ", 5) || + !strncmp (s, "ENDMDL", 6) || + !strncmp (s, "SPRSDE", 6) || + !strncmp (s, "MODRES", 6) || + */ !strncmp (s, "GENERATED BY", 12) || !strncmp (s, "TER ", 4) || !strncmp (s, "END ", 4) || @@ -749,7 +754,8 @@ 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++; @@ -762,7 +768,9 @@ 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, @@ -776,14 +784,16 @@ 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, @@ -1129,7 +1139,7 @@ load_molecules (ModeInfo *mi) /* Window management, etc */ -void +ENTRYPOINT void reshape_molecule (ModeInfo *mi, int width, int height) { GLfloat h = (GLfloat) height / (GLfloat) width; @@ -1153,10 +1163,10 @@ reshape_molecule (ModeInfo *mi, int width, int height) static void gl_init (ModeInfo *mi) { - static GLfloat pos[4] = {1.0, 0.4, 0.9, 0.0}; - static GLfloat amb[4] = {0.0, 0.0, 0.0, 1.0}; - static GLfloat dif[4] = {0.8, 0.8, 0.8, 1.0}; - static GLfloat spc[4] = {1.0, 1.0, 1.0, 1.0}; + static const GLfloat pos[4] = {1.0, 0.4, 0.9, 0.0}; + static const GLfloat amb[4] = {0.0, 0.0, 0.0, 1.0}; + static const GLfloat dif[4] = {0.8, 0.8, 0.8, 1.0}; + static const GLfloat spc[4] = {1.0, 1.0, 1.0, 1.0}; glLightfv(GL_LIGHT0, GL_POSITION, pos); glLightfv(GL_LIGHT0, GL_AMBIENT, amb); glLightfv(GL_LIGHT0, GL_DIFFUSE, dif); @@ -1177,7 +1187,7 @@ startup_blurb (ModeInfo *mi) glXSwapBuffers(MI_DISPLAY(mi), MI_WINDOW(mi)); } -Bool +ENTRYPOINT Bool molecule_handle_event (ModeInfo *mi, XEvent *event) { molecule_configuration *mc = &mcs[MI_SCREEN(mi)]; @@ -1199,7 +1209,9 @@ molecule_handle_event (ModeInfo *mi, XEvent *event) } else if (event->xany.type == ButtonPress && (event->xbutton.button == Button4 || - event->xbutton.button == Button5)) + event->xbutton.button == Button5 || + event->xbutton.button == Button6 || + event->xbutton.button == Button7)) { gltrackball_mousewheel (mc->trackball, event->xbutton.button, 10, !!event->xbutton.state); @@ -1232,7 +1244,7 @@ molecule_handle_event (ModeInfo *mi, XEvent *event) } -void +ENTRYPOINT void init_molecule (ModeInfo *mi) { molecule_configuration *mc; @@ -1271,6 +1283,7 @@ init_molecule (ModeInfo *mi) if (*s == 'x' || *s == 'X') spinx = True; else if (*s == 'y' || *s == 'Y') spiny = True; else if (*s == 'z' || *s == 'Z') spinz = True; + else if (*s == '0') ; else { fprintf (stderr, @@ -1303,9 +1316,9 @@ init_molecule (ModeInfo *mi) load_molecules (mi); mc->which = random() % mc->nmolecules; - mc->no_label_threshold = get_float_resource ("noLabelThreshold", + mc->no_label_threshold = get_float_resource (mi->dpy, "noLabelThreshold", "NoLabelThreshold"); - mc->wireframe_threshold = get_float_resource ("wireframeThreshold", + mc->wireframe_threshold = get_float_resource (mi->dpy, "wireframeThreshold", "WireframeThreshold"); mc->mode = 0; @@ -1318,7 +1331,7 @@ init_molecule (ModeInfo *mi) This can't be a part of the display list because of the games we play with the translation matrix. */ -void +static void draw_labels (ModeInfo *mi) { molecule_configuration *mc = &mcs[MI_SCREEN(mi)]; @@ -1388,6 +1401,7 @@ draw_labels (ModeInfo *mi) NULL); for (j = 0; j < strlen(a->label); j++) + glCallList (mc->font1_dlist + (int)(a->label[j])); glPopMatrix(); @@ -1484,10 +1498,9 @@ pick_new_molecule (ModeInfo *mi, time_t last) } -void +ENTRYPOINT 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 */ @@ -1498,28 +1511,29 @@ draw_molecule (ModeInfo *mi) if (!mc->glx_context) return; - if (last == 0) + glXMakeCurrent(MI_DISPLAY(mi), MI_WINDOW(mi), *(mc->glx_context)); + + if (mc->draw_time == 0) { - pick_new_molecule (mi, last); - last = now; + pick_new_molecule (mi, mc->draw_time); + mc->draw_time = now; } else if (mc->mode == 0) { - static int tick = 0; - if (tick++ > 10) + if (mc->draw_tick++ > 10) { time_t now = time((time_t *) 0); - if (last == 0) last = now; - tick = 0; + if (mc->draw_time == 0) mc->draw_time = now; + mc->draw_tick = 0; if (!mc->button_down_p && mc->nmolecules > 1 && - last + timeout <= now) + mc->draw_time + timeout <= now) { /* randomize molecules every -timeout seconds */ mc->mode = 1; /* go out */ mc->mode_tick = 10 * speed; - last = now; + mc->draw_time = now; } } } @@ -1529,8 +1543,8 @@ draw_molecule (ModeInfo *mi) { mc->mode_tick = 10 * speed; mc->mode = 2; /* go in */ - pick_new_molecule (mi, last); - last = now; + pick_new_molecule (mi, mc->draw_time); + mc->draw_time = now; } } else if (mc->mode == 2) /* in */ @@ -1619,4 +1633,6 @@ draw_molecule (ModeInfo *mi) glXSwapBuffers(dpy, window); } +XSCREENSAVER_MODULE ("Molecule", molecule) + #endif /* USE_GL */