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46 #include <unistd.h> // for usleep()
49 #include "gromacs/utility/smalloc.h"
58 #include "gromacs/math/vec.h"
59 #include "gromacs/utility/cstringutil.h"
61 #include "gromacs/utility/futil.h"
62 #include "gromacs/fileio/tpxio.h"
63 #include "gromacs/math/utilities.h"
65 static void add_object(t_manager *man, eObject eO, atom_id ai, atom_id aj)
67 srenew(man->obj, ++man->nobj);
68 man->obj[man->nobj-1].eO = eO;
69 man->obj[man->nobj-1].eV = eVNormal;
70 man->obj[man->nobj-1].color = WHITE;
71 man->obj[man->nobj-1].ai = ai;
72 man->obj[man->nobj-1].aj = aj;
73 man->obj[man->nobj-1].z = 0.0;
76 static void add_bonds(t_manager *man, t_functype func[],
77 t_ilist *b, bool bB[])
79 bool *bH = man->bHydro;
81 t_iatom type, ai, aj, ak;
85 fprintf(stderr, "Going to make bonds from an ilist with %d entries\n", b->nr);
88 for (i = 0; (i < b->nr); )
93 delta = interaction_function[ftype].nratoms;
95 if (ftype == F_SETTLE)
99 bB[ai] = bB[aj] = bB[ak] = true;
100 add_object(man, eOHBond, ai, aj);
101 add_object(man, eOHBond, ai, ak);
103 else if (IS_CHEMBOND(ftype))
107 fprintf(stderr, "Adding bond from %d to %d\n", ai, aj);
109 bB[ai] = bB[aj] = true;
110 if (!(bH[ai] == bH[aj]))
112 add_object(man, eOHBond, ai, aj);
114 else if (!bH[ai] && !bH[aj])
116 add_object(man, eOBond, ai, aj);
120 fprintf(stderr, "Type: %5d, delta: %5d\n", type, delta);
127 static void add_bpl(t_manager *man, t_idef *idef, bool bB[])
131 for (ftype = 0; ftype < F_NRE; ftype++)
133 if (IS_CHEMBOND(ftype) || ftype == F_SETTLE)
135 add_bonds(man, idef->functype, &idef->il[ftype], bB);
140 static atom_id which_atom(t_manager *man, int x, int y)
146 for (i = 0; (i < man->natom); i++)
148 if ((abs(ix[i][XX]-x) < DELTA) && (abs(ix[i][YY]-y) < DELTA))
159 static void do_label(t_x11 *x11, t_manager *man, int x, int y, bool bSet)
164 if ((ai = which_atom(man, x, y)) != NO_ATID)
168 if (bSet && !man->bLabel[ai])
171 man->bLabel[ai] = true;
173 else if (!bSet && man->bLabel[ai])
176 man->bLabel[ai] = false;
182 XSetForeground(x11->disp, x11->gc, col);
183 XDrawString(x11->disp, man->molw->wd.self, x11->gc, x+2, y-2, man->szLab[ai],
184 strlen(man->szLab[ai]));
185 XSetForeground(x11->disp, x11->gc, x11->fg);
189 static void show_label(t_x11 *x11, t_manager *man, int x, int y)
191 do_label(x11, man, x, y, true);
194 static void hide_label(t_x11 *x11, t_manager *man, int x, int y)
196 do_label(x11, man, x, y, false);
199 void set_file(t_x11 *x11, t_manager *man, const char *trajectory,
203 char buf[256], quote[256];
209 read_tpxheader(status, &sh, true, NULL, NULL);
210 snew(man->ix, sh.natoms);
211 snew(man->zz, sh.natoms);
212 snew(man->col, sh.natoms);
213 snew(man->size, sh.natoms);
214 snew(man->vdw, sh.natoms);
215 snew(man->bLabel, sh.natoms);
216 snew(man->bVis, sh.natoms);
217 for (i = 0; (i < sh.natoms); i++)
219 man->bVis[i] = false;
224 snew(man->szLab, sh.natoms);
225 snew(man->bHydro, sh.natoms);
227 read_tpx_top(status, NULL, man->box, &man->natom, NULL, NULL, NULL, &man->top);
228 man->gpbc = gmx_rmpbc_init(&man->top.idef, -1, man->natom);
231 read_first_x(man->oenv, &man->status, trajectory, &(man->time), &(man->x),
233 man->trajfile = strdup(trajectory);
234 if (man->natom > man->top.atoms.nr)
236 gmx_fatal(FARGS, "Topology %s (%d atoms) and trajectory %s (%d atoms) "
237 "do not match", status, man->top.atoms.nr,
238 trajectory, man->natom);
241 cool_quote(quote, 255, NULL);
242 sprintf(buf, "%s: %s", *man->top.name, quote);
243 man->title.text = strdup(buf);
244 man->view = init_view(man->box);
245 at = &(man->top.atoms);
246 aps = gmx_atomprop_init();
247 for (i = 0; (i < man->natom); i++)
249 char *aname = *(at->atomname[i]);
250 t_resinfo *ri = &at->resinfo[at->atom[i].resind];
252 man->col[i] = Type2Color(aname);
253 snew(man->szLab[i], 20);
256 sprintf(man->szLab[i], "%s%d%c, %s", *ri->name, ri->nr, ri->ic, aname);
260 sprintf(man->szLab[i], "%s%d, %s", *ri->name, ri->nr, aname);
262 man->bHydro[i] = (toupper(aname[0]) == 'H');
267 else if (!gmx_atomprop_query(aps, epropVDW, *ri->name, aname, &(man->vdw[i])))
272 gmx_atomprop_destroy(aps);
273 add_bpl(man, &(man->top.idef), bB);
274 for (i = 0; (i < man->natom); i++)
278 add_object(man, eOSingle, (atom_id) i, 0);
283 ExposeWin(x11->disp, man->molw->wd.self);
286 void step_message(t_x11 *x11, t_manager *man)
290 letter.type = ClientMessage;
291 letter.xclient.display = x11->disp;
292 letter.xclient.window = man->wd.self;
293 letter.xclient.message_type = 0;
294 letter.xclient.format = 32;
295 letter.xclient.data.l[0] = IDSTEP;
296 letter.xclient.data.l[1] = Button1;
297 XSendEvent(x11->disp, letter.xclient.window, True, 0, &letter);
300 static void reset_mols(t_block *mols, matrix box, rvec x[])
306 for (i = 0; (i < mols->nr); i++)
309 m1 = mols->index[i+1];
314 for (j = m0; (j < m1); j++)
318 for (m = 0; (m < DIM); m++)
322 for (m = 0; (m < DIM); m++)
328 else if (xcm[m] >= box[m][m])
333 ix = icm[XX], iy = icm[YY], iz = icm[ZZ];
335 if ((ix != 0) || (iy != 0) || (iz != 0))
337 for (j = m0; (j < m1); j++)
347 static bool step_man(t_manager *man, int *nat)
349 static int ncount = 0;
350 static bool bWarn = false;
356 fprintf(stderr, "Not initiated yet!");
359 bEof = read_next_x(man->oenv, man->status, &man->time, man->x, man->box);
361 if (ncount == man->nSkip)
363 switch (man->molw->boxtype)
366 put_atoms_in_triclinic_unitcell(ecenterDEF, man->box, man->natom, man->x);
369 warn = put_atoms_in_compact_unitcell(man->molw->ePBC, ecenterDEF, man->box,
373 fprintf(stderr, "\n%s\n", warn);
384 gmx_rmpbc(man->gpbc, man->natom, man->box, man->x);
385 reset_mols(&(man->top.mols), man->box, man->x);
394 return step_man(man, nat);
401 static void HandleClient(t_x11 *x11, t_manager *man, long data[])
403 int ID, button, x, y;
411 bPos = (button == Button1);
417 rotate_3d(man->view, ID-IDROTX, bPos);
423 fac = 0.8; /* Reduce distance between eye and origin */
430 /* zoom changed to scale by Berk Hess 3-7-96
431 if (zoom_3d(man->view,fac))
432 draw_mol(x11,man); */
433 man->view->sc_x /= fac;
434 man->view->sc_y /= fac;
440 translate_view(man->view, ID-IDTRANSX, bPos);
446 rewind_trj(man->status);
447 read_next_x(man->oenv, man->status, &(man->time), man->x,
458 if (!step_man(man, &nat))
468 usleep(man->nWait*1000);
487 show_label(x11, man, x, y);
490 hide_label(x11, man, x, y);
497 if (man->bAnimate && !man->bEof && !man->bStop)
499 step_message(x11, man);
503 static bool TitleCallBack(t_x11 *x11, XEvent *event, Window /*w*/, void *data)
507 wd = (t_windata *)data;
511 if (wd->text && (wd->width > 10))
513 XSetForeground(x11->disp, x11->gc, WHITE);
514 TextInWin(x11, wd, wd->text, eXCenter, eYCenter);
515 XDrawLine(x11->disp, wd->self, x11->gc, 0, wd->height,
516 wd->width, wd->height);
519 case ConfigureNotify:
520 wd->width = event->xconfigure.width;
521 wd->height = event->xconfigure.height;
527 static bool ManCallBack(t_x11 *x11, XEvent *event, Window /*w*/, void *data)
532 man = (t_manager *)data;
535 case ConfigureNotify:
536 width = event->xconfigure.width;
537 height = event->xconfigure.height;
538 if ((width != man->wd.width) || (height != man->wd.height))
540 move_man(x11, man, width, height);
544 HandleClient(x11, man, event->xclient.data.l);
552 void no_labels(t_x11 *x11, t_manager *man)
556 for (i = 0; (i < man->natom); i++)
558 man->bLabel[i] = false;
563 void move_man(t_x11 *x11, t_manager *man, int width, int height)
565 int x0, y0, mw, mh, hb;
569 fprintf(stderr, "Move manager %dx%d\n", width, height);
571 man->wd.width = width;
572 man->wd.height = height;
574 /* Move all subwindows, resize only Mol window */
575 x0 = width-EWIDTH-AIR-4*BORDER; /* Starting of ewin etc. */
579 mw = x0-2*AIR-4*BORDER;
580 mh = height-y0-AIR-2*BORDER;
581 XMoveResizeWindow(x11->disp, man->molw->wd.self, AIR, y0, mw, mh);
584 th = XTextHeight(x11->font);
585 XMoveResizeWindow(x11->disp, man->title.self, 0, 0, mw, th+AIR);
588 XMoveResizeWindow(x11->disp, man->legw->wd.self, x0, y0, EWIDTH, LEGHEIGHT);
589 y0 += LEGHEIGHT+AIR+2*BORDER;
593 printf("Error: Windows falling out of main window!\n");
597 hb = height-y0-AIR-2*BORDER;
598 XMoveResizeWindow(x11->disp, man->bbox->wd.self, x0, y0, EWIDTH, hb);
601 x0 = (mw-man->vbox->wd.width)/2;
602 y0 = (mh-2-AIR-man->vbox->wd.height);
603 XMoveWindow(x11->disp, man->vbox->wd.self, x0, y0);
606 void map_man(t_x11 *x11, t_manager *man)
608 XMapWindow(x11->disp, man->wd.self);
609 map_mw(x11, man->molw);
610 XMapWindow(x11->disp, man->title.self);
611 map_legw(x11, man->legw);
612 show_but(x11, man->bbox);
615 bool toggle_animate (t_x11 *x11, t_manager *man)
619 man->bAnimate = !man->bAnimate;
624 show_but(x11, man->vbox);
628 hide_but(x11, man->vbox);
631 return man->bAnimate;
634 bool toggle_pbc (t_manager *man)
636 man->bPbc = !man->bPbc;
642 t_manager *init_man(t_x11 *x11, Window Parent,
643 int x, int y, int width, int height,
644 unsigned long fg, unsigned long bg,
645 int ePBC, matrix box,
646 const output_env_t oenv)
655 InitWin(&(man->wd), x, y, width, height, 0, "Manager");
656 man->wd.self = XCreateSimpleWindow(x11->disp, Parent, man->wd.x, man->wd.y,
657 man->wd.width, man->wd.height,
658 man->wd.bwidth, fg, bg);
659 x11->RegisterCallback(x11, man->wd.self, Parent, ManCallBack, man);
660 x11->SetInputMask(x11, man->wd.self, StructureNotifyMask |
661 ExposureMask | ButtonPressMask);
663 /* The order of creating windows is important for the stacking order */
665 man->molw = init_mw(x11, man->wd.self, 0, 0, 1, 1, WHITE, BLUE, ePBC, box);
668 InitWin(&(man->title), 0, 0, 1, 1, 0, NULL);
669 man->title.self = XCreateSimpleWindow(x11->disp, man->molw->wd.self,
670 man->title.x, man->title.y,
671 man->title.width, man->title.height,
672 man->title.bwidth, WHITE, BLUE);
673 x11->RegisterCallback(x11, man->title.self, man->molw->wd.self,
674 TitleCallBack, &(man->title));
675 x11->SetInputMask(x11, man->title.self, ExposureMask | StructureNotifyMask);
678 man->bbox = init_bbox(x11, man->wd.self, man->wd.self, 1, WHITE, BLUE);
681 man->legw = init_legw(x11, man->wd.self, 0, 0, EWIDTH, LEGHEIGHT, WHITE, BLUE);
684 man->vbox = init_vbox(x11, man->molw->wd.self, man->wd.self, WHITE, BLUE);
689 void done_man(t_x11 *x11, t_manager *man)
691 done_bbox(x11, man->vbox);
692 done_bbox(x11, man->bbox);
693 done_mw(x11, man->molw);
694 done_legw(x11, man->legw);
695 x11->UnRegisterCallback(x11, man->title.self);
696 x11->UnRegisterCallback(x11, man->wd.self);
706 void do_filter(t_x11 *x11, t_manager *man, t_filter *filter)
711 for (i = 0; (i < man->natom); i++)
713 man->bVis[i] = false;
715 for (i = 0; (i < filter->grps->nr); i++)
717 if (filter->bShow[i])
719 for (j = filter->grps->index[i]; (j < filter->grps->index[i+1]); j++)
721 man->bVis[filter->grps->a[j]] = true;
726 ExposeWin(x11->disp, man->wd.self);