X-Git-Url: http://git.hungrycats.org/cgi-bin/gitweb.cgi?a=blobdiff_plain;f=hacks%2Fglx%2Fmolecule.c;h=58be5ceb90b1ea4cb0adc0eaa31a9b25093b4361;hb=50be9bb40dc60130c99ffa568e6677779904ff70;hp=3658ada5218aba371afd9a7c9a7ad8933ead926c;hpb=488f2fa8fbdbc77e91a70da2962d73af49e6cace;p=xscreensaver diff --git a/hacks/glx/molecule.c b/hacks/glx/molecule.c index 3658ada5..58be5ceb 100644 --- a/hacks/glx/molecule.c +++ b/hacks/glx/molecule.c @@ -12,7 +12,10 @@ /* Documentation on the PDB file format: + http://en.wikipedia.org/wiki/Protein_Data_Bank_%28file_format%29 http://www.wwpdb.org/docs.html + http://www.wwpdb.org/documentation/format32/v3.2.html + http://www.wwpdb.org/documentation/format32/sect9.html http://www.rcsb.org/pdb/file_formats/pdb/pdbguide2.2/guide2.2_frame.html Good source of PDB files: @@ -24,8 +27,9 @@ #define DEFAULTS "*delay: 10000 \n" \ "*showFPS: False \n" \ "*wireframe: False \n" \ - "*atomFont: -*-times-bold-r-normal-*-240-*\n" \ - "*titleFont: -*-times-bold-r-normal-*-180-*\n" \ + "*atomFont: -*-helvetica-medium-r-normal-*-180-*\n" \ + "*atomFont2: -*-helvetica-bold-r-normal-*-80-*\n" \ + "*titleFont: -*-helvetica-medium-r-normal-*-180-*\n" \ "*noLabelThreshold: 30 \n" \ "*wireframeThreshold: 150 \n" \ @@ -56,14 +60,14 @@ #define DEF_TITLES "True" #define DEF_ATOMS "True" #define DEF_BONDS "True" -#define DEF_SHELLS "True" +#define DEF_ESHELLS "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 +#define SPHERE_SLICES 48 /* how densely to render spheres */ +#define SPHERE_STACKS 24 #define SMOOTH_TUBE /* whether to have smooth or faceted tubes */ @@ -73,9 +77,9 @@ # define TUBE_FACES 8 #endif -#define SPHERE_SLICES_2 7 -#define SPHERE_STACKS_2 4 -#define TUBE_FACES_2 3 +#define SPHERE_SLICES_2 14 +#define SPHERE_STACKS_2 8 +#define TUBE_FACES_2 6 # ifdef __GNUC__ @@ -101,10 +105,10 @@ typedef struct { and their approximate size in angstroms. */ static const atom_data all_atom_data[] = { - { "H", 1.17, 0.40, "#FFFFFF", "#B3B3B3", { 0, }}, + { "H", 1.17, 0.40, "#FFFFFF", "#000000", { 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, }}, + { "N", 1.55, 0.52, "#A2B5CD", "#EE99FF", { 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, }}, @@ -156,8 +160,8 @@ typedef struct { GLuint molecule_dlist; GLuint shell_dlist; - XFontStruct *xfont1, *xfont2; - GLuint font1_dlist, font2_dlist; + XFontStruct *xfont1, *xfont2, *xfont3; + GLuint font1_dlist, font2_dlist, font3_dlist; int polygon_count; time_t draw_time; @@ -218,7 +222,7 @@ static argtype vars[] = { {&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_shells, "eshells", "EShells", DEF_ESHELLS, 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}, @@ -255,7 +259,8 @@ load_fonts (ModeInfo *mi) { molecule_configuration *mc = &mcs[MI_SCREEN(mi)]; load_font (mi->dpy, "atomFont", &mc->xfont1, &mc->font1_dlist); - load_font (mi->dpy, "titleFont", &mc->xfont2, &mc->font2_dlist); + load_font (mi->dpy, "atomFont2", &mc->xfont2, &mc->font2_dlist); + load_font (mi->dpy, "titleFont", &mc->xfont3, &mc->font3_dlist); } @@ -330,6 +335,16 @@ set_atom_color (ModeInfo *mi, const molecule_atom *a, gl_color[3] = alpha; + /* If we're not drawing atoms, and the color is black, use white instead. + This is a kludge so that H can have black text over its white ball, + but the text still shows up if balls are off. + */ + if (font_p && !do_atoms && + gl_color[0] == 0 && gl_color[1] == 0 && gl_color[2] == 0) + { + gl_color[0] = gl_color[1] = gl_color[2] = 1; + } + if (font_p) glColor4f (gl_color[0], gl_color[1], gl_color[2], gl_color[3]); else @@ -751,13 +766,26 @@ parse_pdb_data (molecule *m, const char *data, const char *filename, int line) else if (!strncmp (s, "ATOM ", 7)) { int id; + const char *end = strchr (s, '\n'); + int L = end - s; char *name = (char *) calloc (1, 4); GLfloat x = -999, y = -999, z = -999; if (1 != sscanf (s+7, " %d ", &id)) parse_error (filename, line, s); + /* Use the "atom name" field if that is all that is available. */ strncpy (name, s+12, 3); + + /* But prefer the "element" field. */ + if (L > 77 && !isspace(s[77])) { + /* fprintf(stderr, " \"%s\" -> ", name); */ + name[0] = s[76]; + name[1] = s[77]; + name[2] = 0; + /* fprintf(stderr, "\"%s\"\n", name); */ + } + while (isspace(*name)) name++; ss = name + strlen(name)-1; while (isspace(*ss) && ss > name) @@ -1179,10 +1207,10 @@ startup_blurb (ModeInfo *mi) { molecule_configuration *mc = &mcs[MI_SCREEN(mi)]; const char *s = "Constructing molecules..."; - print_gl_string (mi->dpy, mc->xfont2, mc->font2_dlist, + print_gl_string (mi->dpy, mc->xfont3, mc->font3_dlist, mi->xgwa.width, mi->xgwa.height, 10, mi->xgwa.height - 10, - s); + s, False); glFinish(); glXSwapBuffers(MI_DISPLAY(mi), MI_WINDOW(mi)); } @@ -1209,7 +1237,9 @@ 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); @@ -1335,6 +1365,8 @@ draw_labels (ModeInfo *mi) molecule_configuration *mc = &mcs[MI_SCREEN(mi)]; int wire = MI_IS_WIREFRAME(mi); molecule *m = &mc->molecules[mc->which]; + XFontStruct *xfont = (mc->scale_down ? mc->xfont2 : mc->xfont1); + GLuint font_dlist = (mc->scale_down ? mc->font2_dlist : mc->font1_dlist); int i, j; if (!do_labels) @@ -1394,13 +1426,13 @@ draw_labels (ModeInfo *mi) /* Before drawing the string, shift the origin to center the text over the origin of the sphere. */ glBitmap (0, 0, 0, 0, - -string_width (mc->xfont1, a->label) / 2, - -mc->xfont1->descent, + -string_width (xfont, a->label, 0) / 2, + -xfont->descent, NULL); for (j = 0; j < strlen(a->label); j++) - glCallList (mc->font1_dlist + (int)(a->label[j])); + glCallList (font_dlist + (int)(a->label[j])); glPopMatrix(); } @@ -1595,10 +1627,10 @@ draw_molecule (ModeInfo *mi) if (do_titles && m->label && *m->label) { set_atom_color (mi, 0, True, 1); - print_gl_string (mi->dpy, mc->xfont2, mc->font2_dlist, + print_gl_string (mi->dpy, mc->xfont3, mc->font3_dlist, mi->xgwa.width, mi->xgwa.height, 10, mi->xgwa.height - 10, - m->label); + m->label, False); } } glPopMatrix();