X-Git-Url: http://git.hungrycats.org/cgi-bin/gitweb.cgi?a=blobdiff_plain;f=hacks%2Fglx%2Fmolecule.c;h=39ad1969e7e8d05693c7b0c63e4c63e094199d4b;hb=6a1da724858673ac40aa13a9612340d8bed8c7b9;hp=954b98101dc03014adca815b485e016d06499597;hpb=585e1a6717d1dd9b90fbb53acaaae82106354d33;p=xscreensaver diff --git a/hacks/glx/molecule.c b/hacks/glx/molecule.c index 954b9810..39ad1969 100644 --- a/hacks/glx/molecule.c +++ b/hacks/glx/molecule.c @@ -16,12 +16,6 @@ Good source of PDB files: http://www.sci.ouc.bc.ca/chem/molecule/molecule.html - - TO DO: - - - I'm not sure the text labels are being done in the best way; - they are sometimes, but not always, occluded by spheres that - pass in front of them. */ #include @@ -30,6 +24,8 @@ #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" @@ -66,10 +62,15 @@ #include "colors.h" #include "sphere.h" #include "tube.h" +#include "rotator.h" +#include "gltrackball.h" #ifdef USE_GL /* whole file */ +#include #include +#include +#include #include #define SPHERE_SLICES 16 /* how densely to render spheres */ @@ -89,6 +90,11 @@ static int scale_down; #define TUBE_FACES_2 3 +# ifdef __GNUC__ + __extension__ /* don't warn about "string length is greater than the length + ISO C89 compilers are required to support" when includng + the following data file... */ +# endif const char * const builtin_pdb_data[] = { # include "molecules.h" }; @@ -142,13 +148,9 @@ typedef struct { typedef struct { GLXContext *glx_context; - - GLfloat rotx, roty, rotz; /* current object rotation */ - GLfloat dx, dy, dz; /* current rotational velocity */ - GLfloat ddx, ddy, ddz; /* current rotational acceleration */ - GLfloat d_max; /* max velocity */ - - Bool spin_x, spin_y, spin_z; + rotator *rot; + trackball_state *trackball; + Bool button_down_p; GLfloat molecule_size; /* max dimension of molecule bounding box */ @@ -546,13 +548,16 @@ ensure_bounding_box_visible (ModeInfo *mi) static void print_title_string (ModeInfo *mi, const char *string, - GLfloat x, GLfloat y, GLfloat line_height) + 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_LIGHTING | GL_DEPTH_TEST); + glPushAttrib (GL_TRANSFORM_BIT | /* for matrix contents */ + GL_ENABLE_BIT); /* for various glDisable calls */ glDisable (GL_LIGHTING); glDisable (GL_DEPTH_TEST); { @@ -565,6 +570,8 @@ print_title_string (ModeInfo *mi, const char *string, glPushMatrix(); { int i; + int x2 = x; + Bool sub_p = False; glLoadIdentity(); gluOrtho2D (0, mi->xgwa.width, 0, mi->xgwa.height); @@ -576,9 +583,27 @@ print_title_string (ModeInfo *mi, const char *string, { char c = string[i]; if (c == '\n') - glRasterPos2f (x, (y -= line_height)); + { + 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)); + { + 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(); @@ -622,19 +647,6 @@ build_molecule (ModeInfo *mi) glEnable(GL_CULL_FACE); } - if (do_labels && !wire) - { - /* This is so all polygons are drawn slightly farther back in the depth - buffer, so that when we render text directly on top of the spheres, - it still shows up. */ - glEnable (GL_POLYGON_OFFSET_FILL); - glPolygonOffset (1.0, (do_bonds ? 10.0 : 35.0)); - } - else - { - glDisable (GL_POLYGON_OFFSET_FILL); - } - if (!wire) set_atom_color (mi, 0, False); @@ -668,7 +680,7 @@ build_molecule (ModeInfo *mi) tube (from->x, from->y, from->z, to->x, to->y, to->z, thickness, cap_size, - faces, smooth, wire); + faces, smooth, False, wire); } } @@ -681,43 +693,13 @@ build_molecule (ModeInfo *mi) sphere (a->x, a->y, a->z, size, wire); } - /* Second pass to draw labels, after all atoms and bonds are in place - */ - if (do_labels) - for (i = 0; i < m->natoms; i++) - { - molecule_atom *a = &m->atoms[i]; - int j; - - glPushAttrib (GL_LIGHTING | GL_DEPTH_TEST); - glDisable (GL_LIGHTING); -/* glDisable (GL_DEPTH_TEST);*/ - - if (!wire) - set_atom_color (mi, a, True); - - glRasterPos3f (a->x, a->y, a->z); - - /* 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, - NULL); - - for (j = 0; j < strlen(a->label); j++) - glCallList (mc->font1_dlist + (int)(a->label[j])); - - glPopAttrib(); - } - if (do_bbox) draw_bounding_box (mi); if (do_titles && m->label && *m->label) print_title_string (mi, m->label, 10, mi->xgwa.height - 10, - mc->xfont2->ascent + mc->xfont2->descent); + mc->xfont2); } @@ -894,7 +876,7 @@ parse_pdb_data (molecule *m, const char *data, const char *filename, int line) else if (!strncmp (s, "CONECT ", 7)) { int atoms[11]; - int i = sscanf (s + 8, " %d %d %d %d %d %d %d %d %d %d %d ", + int i = sscanf (s + 8, " %d %d %d %d %d %d %d %d %d %d %d %d ", &atoms[0], &atoms[1], &atoms[2], &atoms[3], &atoms[4], &atoms[5], &atoms[6], &atoms[7], &atoms[8], &atoms[9], &atoms[10], &atoms[11]); @@ -974,13 +956,36 @@ parse_pdb_file (molecule *m, const char *name) } +typedef struct { char *atom; int count; } atom_and_count; + +/* When listing the components of a molecule, the convention is to put the + carbon atoms first, the hydrogen atoms second, and the other atom types + sorted alphabetically after that (although for some molecules, the usual + order is different: we special-case a few of those.) + */ +static int +cmp_atoms (const void *aa, const void *bb) +{ + const atom_and_count *a = (atom_and_count *) aa; + const atom_and_count *b = (atom_and_count *) bb; + if (!a->atom) return 1; + if (!b->atom) return -1; + if (!strcmp(a->atom, "C")) return -1; + if (!strcmp(b->atom, "C")) return 1; + if (!strcmp(a->atom, "H")) return -1; + if (!strcmp(b->atom, "H")) return 1; + return strcmp (a->atom, b->atom); +} + +static void special_case_formula (char *f); + static void generate_molecule_formula (molecule *m) { char *buf = (char *) malloc (m->natoms * 10); char *s = buf; int i; - struct { char *atom; int count; } counts[200]; + atom_and_count counts[200]; memset (counts, 0, sizeof(counts)); *s = 0; for (i = 0; i < m->natoms; i++) @@ -1001,6 +1006,10 @@ generate_molecule_formula (molecule *m) counts[j].count++; } + i = 0; + while (counts[i].atom) i++; + qsort (counts, i, sizeof(*counts), cmp_atoms); + i = 0; while (counts[i].atom) { @@ -1013,6 +1022,8 @@ generate_molecule_formula (molecule *m) i++; } + special_case_formula (buf); + if (!m->label) m->label = strdup(""); s = (char *) malloc (strlen (m->label) + strlen (buf) + 2); strcpy (s, m->label); @@ -1023,6 +1034,21 @@ generate_molecule_formula (molecule *m) m->label = s; } +/* thanks to Rene Uittenbogaard */ +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)"); + 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)"); +} + + static void insert_vertical_whitespace (char *string) { @@ -1097,15 +1123,13 @@ reshape_molecule (ModeInfo *mi, int width, int height) glMatrixMode(GL_PROJECTION); glLoadIdentity(); - - gluPerspective( 30.0, 1/h, 1.0, 100.0 ); - gluLookAt( 0.0, 0.0, 15.0, - 0.0, 0.0, 0.0, - 0.0, 1.0, 0.0); + gluPerspective (30.0, 1/h, 20.0, 40.0); glMatrixMode(GL_MODELVIEW); glLoadIdentity(); - glTranslatef(0.0, 0.0, -15.0); + gluLookAt( 0.0, 0.0, 30.0, + 0.0, 0.0, 0.0, + 0.0, 1.0, 0.0); glClear(GL_COLOR_BUFFER_BIT); } @@ -1114,8 +1138,14 @@ reshape_molecule (ModeInfo *mi, int width, int height) static void gl_init (ModeInfo *mi) { - static GLfloat pos[4] = {5.0, 5.0, 10.0, 1.0}; + 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}; glLightfv(GL_LIGHT0, GL_POSITION, pos); + 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; @@ -1123,90 +1153,52 @@ gl_init (ModeInfo *mi) } -/* lifted from lament.c */ -#define RAND(n) ((long) ((random() & 0x7fffffff) % ((long) (n)))) -#define RANDSIGN() ((random() & 1) ? 1 : -1) - static void -rotate(GLfloat *pos, GLfloat *v, GLfloat *dv, GLfloat max_v) +startup_blurb (ModeInfo *mi) { - double ppos = *pos; - - /* tick position */ - if (ppos < 0) - ppos = -(ppos + *v); - else - ppos += *v; - - if (ppos > 1.0) - ppos -= 1.0; - else if (ppos < 0) - ppos += 1.0; - - if (ppos < 0) abort(); - if (ppos > 1.0) abort(); - *pos = (*pos > 0 ? ppos : -ppos); + 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); + glFinish(); + glXSwapBuffers(MI_DISPLAY(mi), MI_WINDOW(mi)); +} - /* accelerate */ - *v += *dv; +Bool +molecule_handle_event (ModeInfo *mi, XEvent *event) +{ + molecule_configuration *mc = &mcs[MI_SCREEN(mi)]; - /* clamp velocity */ - if (*v > max_v || *v < -max_v) + if (event->xany.type == ButtonPress && + event->xbutton.button & Button1) { - *dv = -*dv; + mc->button_down_p = True; + gltrackball_start (mc->trackball, + event->xbutton.x, event->xbutton.y, + MI_WIDTH (mi), MI_HEIGHT (mi)); + return True; } - /* If it stops, start it going in the other direction. */ - else if (*v < 0) + else if (event->xany.type == ButtonRelease && + event->xbutton.button & Button1) { - if (random() % 4) - { - *v = 0; - - /* keep going in the same direction */ - if (random() % 2) - *dv = 0; - else if (*dv < 0) - *dv = -*dv; - } - else - { - /* reverse gears */ - *v = -*v; - *dv = -*dv; - *pos = -*pos; - } + mc->button_down_p = False; + return True; } - - /* Alter direction of rotational acceleration randomly. */ - if (! (random() % 120)) - *dv = -*dv; - - /* Change acceleration very occasionally. */ - if (! (random() % 200)) + else if (event->xany.type == MotionNotify && + mc->button_down_p) { - if (*dv == 0) - *dv = 0.00001; - else if (random() & 1) - *dv *= 1.2; - else - *dv *= 0.8; + gltrackball_track (mc->trackball, + event->xmotion.x, event->xmotion.y, + MI_WIDTH (mi), MI_HEIGHT (mi)); + return True; } -} - -static void -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->ascent + mc->xfont2->descent); - glFinish(); - glXSwapBuffers(MI_DISPLAY(mi), MI_WINDOW(mi)); + return False; } + void init_molecule (ModeInfo *mi) { @@ -1234,28 +1226,17 @@ init_molecule (ModeInfo *mi) wire = MI_IS_WIREFRAME(mi); - mc->rotx = frand(1.0) * RANDSIGN(); - mc->roty = frand(1.0) * RANDSIGN(); - mc->rotz = frand(1.0) * RANDSIGN(); - - /* bell curve from 0-6 degrees, avg 3 */ - mc->dx = (frand(1) + frand(1) + frand(1)) / (360/2); - mc->dy = (frand(1) + frand(1) + frand(1)) / (360/2); - mc->dz = (frand(1) + frand(1) + frand(1)) / (360/2); - - mc->d_max = mc->dx * 2; - - mc->ddx = 0.00006 + frand(0.00003); - mc->ddy = 0.00006 + frand(0.00003); - mc->ddz = 0.00006 + frand(0.00003); - { + Bool spinx=False, spiny=False, spinz=False; + double spin_speed = 2.0; + double wander_speed = 0.03; + char *s = do_spin; while (*s) { - if (*s == 'x' || *s == 'X') mc->spin_x = 1; - else if (*s == 'y' || *s == 'Y') mc->spin_y = 1; - else if (*s == 'z' || *s == 'Z') mc->spin_z = 1; + if (*s == 'x' || *s == 'X') spinx = True; + else if (*s == 'y' || *s == 'Y') spiny = True; + else if (*s == 'z' || *s == 'Z') spinz = True; else { fprintf (stderr, @@ -1265,6 +1246,14 @@ init_molecule (ModeInfo *mi) } s++; } + + mc->rot = make_rotator (spinx ? spin_speed : 0, + spiny ? spin_speed : 0, + spinz ? spin_speed : 0, + 1.0, + do_wander ? wander_speed : 0, + (spinx && spiny && spinz)); + mc->trackball = gltrackball_init (); } mc->molecule_dlist = glGenLists(1); @@ -1282,6 +1271,94 @@ init_molecule (ModeInfo *mi) } +/* Put the labels on the atoms. + This can't be a part of the display list because of the games + we play with the translation matrix. + */ +void +draw_labels (ModeInfo *mi) +{ + molecule_configuration *mc = &mcs[MI_SCREEN(mi)]; + int wire = MI_IS_WIREFRAME(mi); + molecule *m = &mc->molecules[mc->which]; + int i, j; + + if (!do_labels) + return; + + if (!wire) + glDisable (GL_LIGHTING); /* don't light fonts */ + + for (i = 0; i < m->natoms; i++) + { + molecule_atom *a = &m->atoms[i]; + GLfloat size = atom_size (a); + GLfloat m[4][4]; + + glPushMatrix(); + + if (!wire) + set_atom_color (mi, a, True); + + /* First, we translate the origin to the center of the atom. + + Then we retrieve the prevailing modelview matrix (which + includes any rotation, wandering, and user-trackball-rolling + of the scene. + + We set the top 3x3 cells of that matrix to be the identity + matrix. This removes all rotation from the matrix, while + leaving the translation alone. This has the effect of + leaving the prevailing coordinate system perpendicular to + the camera view: were we to draw a square face, it would + be in the plane of the screen. + + Now we translate by `size' toward the viewer -- so that the + origin is *just in front* of the ball. + + Then we draw the label text, allowing the depth buffer to + do its work: that way, labels on atoms will be occluded + properly when other atoms move in front of them. + + This technique (of neutralizing rotation relative to the + observer, after both rotations and translations have been + applied) is known as "billboarding". + */ + + glTranslatef(a->x, a->y, a->z); /* get matrix */ + glGetFloatv (GL_MODELVIEW_MATRIX, &m[0][0]); /* load rot. identity */ + m[0][0] = 1; m[1][0] = 0; m[2][0] = 0; + m[0][1] = 0; m[1][1] = 1; m[2][1] = 0; + m[0][2] = 0; m[1][2] = 0; m[2][2] = 1; + glLoadIdentity(); /* reset modelview */ + glMultMatrixf (&m[0][0]); /* replace with ours */ + + glTranslatef (0, 0, (size * 1.1)); /* move toward camera */ + + glRasterPos3f (0, 0, 0); /* draw text here */ + + /* 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, + NULL); + + for (j = 0; j < strlen(a->label); j++) + glCallList (mc->font1_dlist + (int)(a->label[j])); + + glPopMatrix(); + } + + /* More efficient to always call glEnable() with correct values + than to call glPushAttrib()/glPopAttrib(), since reading + attributes from GL does a round-trip and stalls the pipeline. + */ + if (!wire) + glEnable (GL_LIGHTING); +} + + void draw_molecule (ModeInfo *mi) { @@ -1295,7 +1372,8 @@ draw_molecule (ModeInfo *mi) if (!mc->glx_context) return; - if (last + timeout <= now) /* randomize molecules every -timeout seconds */ + if (last + timeout <= now && /* randomize molecules every -timeout seconds */ + !mc->button_down_p) { if (mc->nmolecules == 1) { @@ -1341,43 +1419,24 @@ draw_molecule (ModeInfo *mi) glScalef(1.1, 1.1, 1.1); { - GLfloat x, y, z; - - if (do_wander) - { - static int frame = 0; - -# define SINOID(SCALE,SIZE) \ - ((((1 + sin((frame * (SCALE)) / 2 * M_PI)) / 2.0) * (SIZE)) - (SIZE)/2) - - x = SINOID(0.031, 9.0); - y = SINOID(0.023, 9.0); - z = SINOID(0.017, 9.0); - frame++; - glTranslatef(x, y, z); - } - - if (mc->spin_x || mc->spin_y || mc->spin_z) - { - x = mc->rotx; - y = mc->roty; - z = mc->rotz; - if (x < 0) x = 1 - (x + 1); - if (y < 0) y = 1 - (y + 1); - if (z < 0) z = 1 - (z + 1); - - if (mc->spin_x) glRotatef(x * 360, 1.0, 0.0, 0.0); - if (mc->spin_y) glRotatef(y * 360, 0.0, 1.0, 0.0); - if (mc->spin_z) glRotatef(z * 360, 0.0, 0.0, 1.0); - - rotate(&mc->rotx, &mc->dx, &mc->ddx, mc->d_max); - rotate(&mc->roty, &mc->dy, &mc->ddy, mc->d_max); - rotate(&mc->rotz, &mc->dz, &mc->ddz, mc->d_max); - } + double x, y, z; + get_position (mc->rot, &x, &y, &z, !mc->button_down_p); + glTranslatef((x - 0.5) * 9, + (y - 0.5) * 9, + (z - 0.5) * 9); + + gltrackball_rotate (mc->trackball); + + get_rotation (mc->rot, &x, &y, &z, !mc->button_down_p); + glRotatef (x * 360, 1.0, 0.0, 0.0); + glRotatef (y * 360, 0.0, 1.0, 0.0); + glRotatef (z * 360, 0.0, 0.0, 1.0); } glClear(GL_COLOR_BUFFER_BIT | GL_DEPTH_BUFFER_BIT); glCallList (mc->molecule_dlist); + draw_labels (mi); + glPopMatrix (); if (mi->fps_p) do_fps (mi);