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45 #include "gromacs/pbcutil/pbc.h"
47 #include "gromacs/math/vec.h"
48 #include "gromacs/utility/fatalerror.h"
49 #include "gromacs/utility/smalloc.h"
59 static bool MWCallBack(t_x11 *x11, XEvent *event, Window /*w*/, void *data)
65 mw = (t_molwin *)data;
67 letter.type = ClientMessage;
68 letter.xclient.display = x11->disp;
69 letter.xclient.window = To;
70 letter.xclient.message_type = 0;
71 letter.xclient.format = 32;
75 /* Do Not draw anything, but signal parent instead, he will
78 letter.xclient.data.l[0] = IDDRAWMOL;
79 letter.xclient.data.l[1] = Button1;
80 XSendEvent(x11->disp, To, True, 0, &letter);
84 printf("Molwindow: Buttonpress\n");
86 letter.xclient.data.l[0] = IDLABEL;
87 letter.xclient.data.l[1] = (long)event->xbutton.button;
88 letter.xclient.data.l[2] = event->xbutton.x;
89 letter.xclient.data.l[3] = event->xbutton.y;
90 XSendEvent(x11->disp, To, True, 0, &letter);
93 mw->wd.width = event->xconfigure.width;
94 mw->wd.height = event->xconfigure.height;
102 void set_def (t_molwin *mw, int ePBC, matrix box)
104 mw->bShowHydrogen = true;
105 mw->bond_type = eBFat;
107 mw->boxtype = esbRect;
108 mw->realbox = TRICLINIC(box) ? esbTri : esbRect;
111 t_molwin *init_mw(t_x11 *x11, Window Parent,
112 int x, int y, int width, int height,
113 unsigned long fg, unsigned long bg,
114 int ePBC, matrix box)
119 set_def(mw, ePBC, box);
121 InitWin(&mw->wd, x, y, width, height, 1, "Mol Window");
123 mw->wd.Parent = Parent;
124 mw->wd.self = XCreateSimpleWindow(x11->disp, Parent, x, y, width, height, 1, fg, bg);
125 x11->RegisterCallback(x11, mw->wd.self, Parent, MWCallBack, mw);
126 x11->SetInputMask(x11, mw->wd.self,
127 ExposureMask | StructureNotifyMask |
132 void map_mw(t_x11 *x11, t_molwin *mw)
134 XMapWindow(x11->disp, mw->wd.self);
137 bool toggle_hydrogen(t_x11 *x11, t_molwin *mw)
139 mw->bShowHydrogen = !mw->bShowHydrogen;
140 ExposeWin(x11->disp, mw->wd.self);
142 return mw->bShowHydrogen;
145 void set_bond_type(t_x11 *x11, t_molwin *mw, int bt)
147 if (bt != mw->bond_type)
150 ExposeWin(x11->disp, mw->wd.self);
154 void set_box_type (t_x11 *x11, t_molwin *mw, int bt)
157 fprintf(stderr, "mw->boxtype = %d, bt = %d\n", mw->boxtype, bt);
159 if (bt != mw->boxtype)
161 if ((bt == esbTrunc && mw->realbox == esbTri) || bt == esbTri || bt == esbNone)
164 ExposeWin(x11->disp, mw->wd.self);
168 fprintf(stderr, "Can not change rectangular box to truncated octahedron\n");
173 void done_mw(t_x11 *x11, t_molwin *mw)
175 x11->UnRegisterCallback(x11, mw->wd.self);
179 static void draw_atom(Display *disp, Window w, GC gc,
180 atom_id ai, iv2 vec2[], unsigned long col[], int size[],
181 bool bBall, bool bPlus)
187 XSetForeground(disp, gc, col[ai]);
190 XFillCircle(disp, w, gc, xi, yi, size[ai]-1);
191 XSetForeground(disp, gc, BLACK);
192 XDrawCircle(disp, w, gc, xi, yi, size[ai]);
193 /* XSetForeground(disp,gc,WHITE);
194 XFillCircle(disp,w,gc,xi+4,yi-4,4); */
198 XDrawLine(disp, w, gc, xi-MSIZE, yi, xi+MSIZE+1, yi);
199 XDrawLine(disp, w, gc, xi, yi-MSIZE, xi, yi+MSIZE+1);
203 XDrawLine(disp, w, gc, xi-1, yi, xi+1, yi);
208 /* Global variables */
209 static rvec gl_fbox, gl_hbox, gl_mhbox;
211 static void my_init_pbc(matrix box)
215 for (i = 0; (i < DIM); i++)
217 gl_fbox[i] = box[i][i];
218 gl_hbox[i] = gl_fbox[i]*0.5;
219 gl_mhbox[i] = -gl_hbox[i];
223 static bool local_pbc_dx(rvec x1, rvec x2)
228 for (i = 0; (i < DIM); i++)
235 else if (dx <= gl_mhbox[i])
243 static void draw_bond(Display *disp, Window w, GC gc,
244 atom_id ai, atom_id aj, iv2 vec2[],
245 rvec x[], unsigned long col[], int size[], bool bBalls)
247 unsigned long ic, jc;
253 draw_atom(disp, w, gc, ai, vec2, col, size, true, false);
254 draw_atom(disp, w, gc, aj, vec2, col, size, true, false);
258 if (local_pbc_dx(x[ai], x[aj]))
272 XSetForeground(disp, gc, ic);
273 XDrawLine(disp, w, gc, xi, yi, xm, ym);
274 XSetForeground(disp, gc, jc);
275 XDrawLine(disp, w, gc, xm, ym, xj, yj);
279 XSetForeground(disp, gc, ic);
280 XDrawLine(disp, w, gc, xi, yi, xj, yj);
286 int compare_obj(const void *a, const void *b)
310 void z_fill(t_manager *man, real *zz)
315 for (i = 0, obj = man->obj; (i < man->nobj); i++, obj++)
320 obj->z = zz[obj->ai];
324 obj->z = (zz[obj->ai] + zz[obj->aj]) * 0.5;
332 int filter_vis(t_manager *man)
334 int i, nobj, nvis, nhide;
346 for (i = 0; (i < nobj); i++, obj++)
352 if (obj->eO != eOSingle)
354 bAdd = bVis[obj->aj];
359 newobj[nvis++] = *obj;
363 newobj[nhide--] = *obj;
372 void draw_objects(Display *disp, Window w, GC gc, int nobj,
373 t_object objs[], iv2 vec2[], rvec x[],
374 unsigned long col[], int size[], bool bShowHydro, int bond_type,
385 XSetLineAttributes(disp, gc, 1, LineSolid, CapNotLast, JoinRound);
388 XSetLineAttributes(disp, gc, 3, LineSolid, CapNotLast, JoinRound);
391 XSetLineAttributes(disp, gc, 5, LineSolid, CapNotLast, JoinRound);
398 gmx_fatal(FARGS, "Invalid bond_type selected: %d\n", bond_type);
401 for (i = 0; (i < nobj); i++)
407 draw_atom(disp, w, gc, obj->ai, vec2, col, size, bBalls, bPlus);
410 draw_bond(disp, w, gc, obj->ai, obj->aj, vec2, x, col, size, bBalls);
415 draw_bond(disp, w, gc, obj->ai, obj->aj, vec2, x, col, size, bBalls);
422 XSetLineAttributes(disp, gc, 1, LineSolid, CapNotLast, JoinRound);
425 static void v4_to_iv2(vec4 x4, iv2 v2, int x0, int y0, real sx, real sy)
430 v2[XX] = x0+sx*x4[XX]*inv_z;
431 v2[YY] = y0-sy*x4[YY]*inv_z;
434 static void draw_box(t_x11 *x11, Window w, t_3dview *view, matrix box,
435 int x0, int y0, real sx, real sy, int boxtype)
438 { 0, 0, 0 }, { 1, 0, 0 }, { 1, 1, 0 }, { 0, 1, 0 },
439 { 0, 0, 1 }, { 1, 0, 1 }, { 1, 1, 1 }, { 0, 1, 1 }
441 int tr_bonds[12][2] = {
442 { 0, 1 }, { 1, 2 }, { 2, 3 }, { 3, 0 },
443 { 4, 5 }, { 5, 6 }, { 6, 7 }, { 7, 4 },
444 { 0, 4 }, { 1, 5 }, { 2, 6 }, { 3, 7 }
446 static int *edge = NULL;
448 rvec corner[NCUCEDGE], box_center;
452 calc_box_center(view->ecenter, box, box_center);
453 if (boxtype == esbTrunc)
455 calc_compact_unitcell_vertices(view->ecenter, box, corner);
458 edge = compact_unitcell_edges();
461 for (i = 0; (i < NCUCEDGE); i++)
463 gmx_mat4_transform_point(view->proj, corner[i], x4);
464 v4_to_iv2(x4, vec2[i], x0, y0, sx, sy);
466 XSetForeground(x11->disp, x11->gc, YELLOW);
467 for (i = 0; i < NCUCEDGE; i++)
471 XDrawLine(x11->disp, w, x11->gc,
472 vec2[i0][XX], vec2[i0][YY], vec2[i1][XX], vec2[i1][YY]);
477 if (boxtype == esbRect)
479 for (j = 0; (j < DIM); j++)
481 box_center[j] -= 0.5*box[j][j];
486 for (i = 0; (i < DIM); i++)
488 for (j = 0; (j < DIM); j++)
490 box_center[j] -= 0.5*box[i][j];
494 for (i = 0; (i < 8); i++)
496 clear_rvec(corner[i]);
497 for (j = 0; (j < DIM); j++)
499 if (boxtype == esbTri)
501 for (k = 0; (k < DIM); k++)
503 corner[i][k] += rect_tri[i][j]*box[j][k];
508 corner[i][j] = rect_tri[i][j]*box[j][j];
511 rvec_inc(corner[i], box_center);
512 gmx_mat4_transform_point(view->proj, corner[i], x4);
513 v4_to_iv2(x4, vec2[i], x0, y0, sx, sy);
517 pr_rvecs(debug, 0, "box", box, DIM);
518 pr_rvecs(debug, 0, "corner", corner, 8);
520 XSetForeground(x11->disp, x11->gc, YELLOW);
521 for (i = 0; (i < 12); i++)
525 XDrawLine(x11->disp, w, x11->gc,
526 vec2[i0][XX], vec2[i0][YY], vec2[i1][XX], vec2[i1][YY]);
531 void set_sizes(t_manager *man)
533 for (int i = 0; i < man->natom; i++)
537 man->size[i] = 180*man->vdw[i];
542 void draw_mol(t_x11 *x11, t_manager *man)
544 static char tstr[2][20];
545 static int ntime = 0;
567 sx = win->width/2*view->sc_x;
568 sy = win->height/2*view->sc_y;
570 my_init_pbc(man->box);
572 for (i = 0; (i < man->natom); i++)
576 gmx_mat4_transform_point(view->proj, man->x[i], x4);
578 v4_to_iv2(x4, vec2[i], x0, y0, sx, sy);
583 z_fill (man, man->zz);
586 XClearWindow(x11->disp, win->self);
589 sprintf(tstr[ntime], "Time: %.3f ps", man->time);
590 if (strcmp(tstr[ntime], tstr[1-ntime]) != 0)
592 set_vbtime(x11, man->vbox, tstr[ntime]);
596 if (mw->boxtype != esbNone)
598 draw_box(x11, win->self, view, man->box, x0, y0, sx, sy, mw->boxtype);
601 /* Should sort on Z-Coordinates here! */
602 nvis = filter_vis(man);
603 if (nvis && man->bSort)
605 qsort(man->obj, nvis, sizeof(man->obj[0]), compare_obj);
608 /* Draw the objects */
609 draw_objects(x11->disp, win->self, x11->gc,
610 nvis, man->obj, man->ix, man->x, man->col, man->size,
611 mw->bShowHydrogen, mw->bond_type, man->bPlus);
613 /* Draw the labels */
614 XSetForeground(x11->disp, x11->gc, WHITE);
615 for (i = 0; (i < man->natom); i++)
617 if (man->bLabel[i] && man->bVis[i])
619 XDrawString(x11->disp, win->self, x11->gc, vec2[i][XX]+2, vec2[i][YY]-2,
620 man->szLab[i], strlen(man->szLab[i]));
624 XSetForeground(x11->disp, x11->gc, x11->fg);