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44 #include "gromacs/utility/smalloc.h"
47 #include "gromacs/math/3dview.h"
48 #include "gmx_fatal.h"
58 static bool MWCallBack(t_x11 *x11, XEvent *event, Window /*w*/, void *data)
64 mw = (t_molwin *)data;
66 letter.type = ClientMessage;
67 letter.xclient.display = x11->disp;
68 letter.xclient.window = To;
69 letter.xclient.message_type = 0;
70 letter.xclient.format = 32;
74 /* Do Not draw anything, but signal parent instead, he will
77 letter.xclient.data.l[0] = IDDRAWMOL;
78 letter.xclient.data.l[1] = Button1;
79 XSendEvent(x11->disp, To, True, 0, &letter);
83 printf("Molwindow: Buttonpress\n");
85 letter.xclient.data.l[0] = IDLABEL;
86 letter.xclient.data.l[1] = (long)event->xbutton.button;
87 letter.xclient.data.l[2] = event->xbutton.x;
88 letter.xclient.data.l[3] = event->xbutton.y;
89 XSendEvent(x11->disp, To, True, 0, &letter);
92 mw->wd.width = event->xconfigure.width;
93 mw->wd.height = event->xconfigure.height;
101 void set_def (t_molwin *mw, int ePBC, matrix box)
103 mw->bShowHydrogen = true;
104 mw->bond_type = eBFat;
106 mw->boxtype = esbRect;
107 mw->realbox = TRICLINIC(box) ? esbTri : esbRect;
110 t_molwin *init_mw(t_x11 *x11, Window Parent,
111 int x, int y, int width, int height,
112 unsigned long fg, unsigned long bg,
113 int ePBC, matrix box)
118 set_def(mw, ePBC, box);
120 InitWin(&mw->wd, x, y, width, height, 1, "Mol Window");
122 mw->wd.Parent = Parent;
123 mw->wd.self = XCreateSimpleWindow(x11->disp, Parent, x, y, width, height, 1, fg, bg);
124 x11->RegisterCallback(x11, mw->wd.self, Parent, MWCallBack, mw);
125 x11->SetInputMask(x11, mw->wd.self,
126 ExposureMask | StructureNotifyMask |
131 void map_mw(t_x11 *x11, t_molwin *mw)
133 XMapWindow(x11->disp, mw->wd.self);
136 bool toggle_hydrogen(t_x11 *x11, t_molwin *mw)
138 mw->bShowHydrogen = !mw->bShowHydrogen;
139 ExposeWin(x11->disp, mw->wd.self);
141 return mw->bShowHydrogen;
144 void set_bond_type(t_x11 *x11, t_molwin *mw, int bt)
146 if (bt != mw->bond_type)
149 ExposeWin(x11->disp, mw->wd.self);
153 void set_box_type (t_x11 *x11, t_molwin *mw, int bt)
156 fprintf(stderr, "mw->boxtype = %d, bt = %d\n", mw->boxtype, bt);
158 if (bt != mw->boxtype)
160 if ((bt == esbTrunc && mw->realbox == esbTri) || bt == esbTri || bt == esbNone)
163 ExposeWin(x11->disp, mw->wd.self);
167 fprintf(stderr, "Can not change rectangular box to truncated octahedron\n");
172 void done_mw(t_x11 *x11, t_molwin *mw)
174 x11->UnRegisterCallback(x11, mw->wd.self);
178 static void draw_atom(Display *disp, Window w, GC gc,
179 atom_id ai, iv2 vec2[], unsigned long col[], int size[],
180 bool bBall, bool bPlus)
186 XSetForeground(disp, gc, col[ai]);
189 XFillCircle(disp, w, gc, xi, yi, size[ai]-1);
190 XSetForeground(disp, gc, BLACK);
191 XDrawCircle(disp, w, gc, xi, yi, size[ai]);
192 /* XSetForeground(disp,gc,WHITE);
193 XFillCircle(disp,w,gc,xi+4,yi-4,4); */
197 XDrawLine(disp, w, gc, xi-MSIZE, yi, xi+MSIZE+1, yi);
198 XDrawLine(disp, w, gc, xi, yi-MSIZE, xi, yi+MSIZE+1);
202 XDrawLine(disp, w, gc, xi-1, yi, xi+1, yi);
207 /* Global variables */
208 static rvec gl_fbox, gl_hbox, gl_mhbox;
210 static void my_init_pbc(matrix box)
214 for (i = 0; (i < DIM); i++)
216 gl_fbox[i] = box[i][i];
217 gl_hbox[i] = gl_fbox[i]*0.5;
218 gl_mhbox[i] = -gl_hbox[i];
222 static bool local_pbc_dx(rvec x1, rvec x2)
227 for (i = 0; (i < DIM); i++)
234 else if (dx <= gl_mhbox[i])
242 static void draw_bond(Display *disp, Window w, GC gc,
243 atom_id ai, atom_id aj, iv2 vec2[],
244 rvec x[], unsigned long col[], int size[], bool bBalls)
246 unsigned long ic, jc;
252 draw_atom(disp, w, gc, ai, vec2, col, size, true, false);
253 draw_atom(disp, w, gc, aj, vec2, col, size, true, false);
257 if (local_pbc_dx(x[ai], x[aj]))
271 XSetForeground(disp, gc, ic);
272 XDrawLine(disp, w, gc, xi, yi, xm, ym);
273 XSetForeground(disp, gc, jc);
274 XDrawLine(disp, w, gc, xm, ym, xj, yj);
278 XSetForeground(disp, gc, ic);
279 XDrawLine(disp, w, gc, xi, yi, xj, yj);
285 int compare_obj(const void *a, const void *b)
309 void z_fill(t_manager *man, real *zz)
314 for (i = 0, obj = man->obj; (i < man->nobj); i++, obj++)
319 obj->z = zz[obj->ai];
323 obj->z = (zz[obj->ai] + zz[obj->aj]) * 0.5;
331 int filter_vis(t_manager *man)
333 int i, nobj, nvis, nhide;
345 for (i = 0; (i < nobj); i++, obj++)
351 if (obj->eO != eOSingle)
353 bAdd = bVis[obj->aj];
358 newobj[nvis++] = *obj;
362 newobj[nhide--] = *obj;
371 void draw_objects(Display *disp, Window w, GC gc, int nobj,
372 t_object objs[], iv2 vec2[], rvec x[],
373 unsigned long col[], int size[], bool bShowHydro, int bond_type,
384 XSetLineAttributes(disp, gc, 1, LineSolid, CapNotLast, JoinRound);
387 XSetLineAttributes(disp, gc, 3, LineSolid, CapNotLast, JoinRound);
390 XSetLineAttributes(disp, gc, 5, LineSolid, CapNotLast, JoinRound);
397 gmx_fatal(FARGS, "Invalid bond_type selected: %d\n", bond_type);
400 for (i = 0; (i < nobj); i++)
406 draw_atom(disp, w, gc, obj->ai, vec2, col, size, bBalls, bPlus);
409 draw_bond(disp, w, gc, obj->ai, obj->aj, vec2, x, col, size, bBalls);
414 draw_bond(disp, w, gc, obj->ai, obj->aj, vec2, x, col, size, bBalls);
421 XSetLineAttributes(disp, gc, 1, LineSolid, CapNotLast, JoinRound);
424 static void v4_to_iv2(vec4 x4, iv2 v2, int x0, int y0, real sx, real sy)
429 v2[XX] = x0+sx*x4[XX]*inv_z;
430 v2[YY] = y0-sy*x4[YY]*inv_z;
433 static void draw_box(t_x11 *x11, Window w, t_3dview *view, matrix box,
434 int x0, int y0, real sx, real sy, int boxtype)
437 { 0, 0, 0 }, { 1, 0, 0 }, { 1, 1, 0 }, { 0, 1, 0 },
438 { 0, 0, 1 }, { 1, 0, 1 }, { 1, 1, 1 }, { 0, 1, 1 }
440 int tr_bonds[12][2] = {
441 { 0, 1 }, { 1, 2 }, { 2, 3 }, { 3, 0 },
442 { 4, 5 }, { 5, 6 }, { 6, 7 }, { 7, 4 },
443 { 0, 4 }, { 1, 5 }, { 2, 6 }, { 3, 7 }
445 static int *edge = NULL;
447 rvec corner[NCUCEDGE], box_center;
451 calc_box_center(view->ecenter, box, box_center);
452 if (boxtype == esbTrunc)
454 calc_compact_unitcell_vertices(view->ecenter, box, corner);
457 edge = compact_unitcell_edges();
460 for (i = 0; (i < NCUCEDGE); i++)
462 m4_op(view->proj, corner[i], x4);
463 v4_to_iv2(x4, vec2[i], x0, y0, sx, sy);
465 XSetForeground(x11->disp, x11->gc, YELLOW);
466 for (i = 0; i < NCUCEDGE; i++)
470 XDrawLine(x11->disp, w, x11->gc,
471 vec2[i0][XX], vec2[i0][YY], vec2[i1][XX], vec2[i1][YY]);
476 if (boxtype == esbRect)
478 for (j = 0; (j < DIM); j++)
480 box_center[j] -= 0.5*box[j][j];
485 for (i = 0; (i < DIM); i++)
487 for (j = 0; (j < DIM); j++)
489 box_center[j] -= 0.5*box[i][j];
493 for (i = 0; (i < 8); i++)
495 clear_rvec(corner[i]);
496 for (j = 0; (j < DIM); j++)
498 if (boxtype == esbTri)
500 for (k = 0; (k < DIM); k++)
502 corner[i][k] += rect_tri[i][j]*box[j][k];
507 corner[i][j] = rect_tri[i][j]*box[j][j];
510 rvec_inc(corner[i], box_center);
511 m4_op(view->proj, corner[i], x4);
512 v4_to_iv2(x4, vec2[i], x0, y0, sx, sy);
516 pr_rvecs(debug, 0, "box", box, DIM);
517 pr_rvecs(debug, 0, "corner", corner, 8);
519 XSetForeground(x11->disp, x11->gc, YELLOW);
520 for (i = 0; (i < 12); i++)
524 XDrawLine(x11->disp, w, x11->gc,
525 vec2[i0][XX], vec2[i0][YY], vec2[i1][XX], vec2[i1][YY]);
530 void set_sizes(t_manager *man)
532 for (int i = 0; i < man->natom; i++)
536 man->size[i] = 180*man->vdw[i];
541 void draw_mol(t_x11 *x11, t_manager *man)
543 static char tstr[2][20];
544 static int ntime = 0;
566 sx = win->width/2*view->sc_x;
567 sy = win->height/2*view->sc_y;
569 my_init_pbc(man->box);
571 for (i = 0; (i < man->natom); i++)
575 m4_op(view->proj, man->x[i], x4);
577 v4_to_iv2(x4, vec2[i], x0, y0, sx, sy);
582 z_fill (man, man->zz);
585 XClearWindow(x11->disp, win->self);
588 sprintf(tstr[ntime], "Time: %.3f ps", man->time);
589 if (strcmp(tstr[ntime], tstr[1-ntime]) != 0)
591 set_vbtime(x11, man->vbox, tstr[ntime]);
595 if (mw->boxtype != esbNone)
597 draw_box(x11, win->self, view, man->box, x0, y0, sx, sy, mw->boxtype);
600 /* Should sort on Z-Coordinates here! */
601 nvis = filter_vis(man);
602 if (nvis && man->bSort)
604 qsort(man->obj, nvis, sizeof(man->obj[0]), compare_obj);
607 /* Draw the objects */
608 draw_objects(x11->disp, win->self, x11->gc,
609 nvis, man->obj, man->ix, man->x, man->col, man->size,
610 mw->bShowHydrogen, mw->bond_type, man->bPlus);
612 /* Draw the labels */
613 XSetForeground(x11->disp, x11->gc, WHITE);
614 for (i = 0; (i < man->natom); i++)
616 if (man->bLabel[i] && man->bVis[i])
618 XDrawString(x11->disp, win->self, x11->gc, vec2[i][XX]+2, vec2[i][YY]-2,
619 man->szLab[i], strlen(man->szLab[i]));
623 XSetForeground(x11->disp, x11->gc, x11->fg);