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58 #include "gromacs/fileio/futil.h"
59 #include "gromacs/fileio/tpxio.h"
60 #include "gromacs/math/utilities.h"
62 static void add_object(t_manager *man, eObject eO, atom_id ai, atom_id aj)
64 srenew(man->obj, ++man->nobj);
65 man->obj[man->nobj-1].eO = eO;
66 man->obj[man->nobj-1].eV = eVNormal;
67 man->obj[man->nobj-1].color = WHITE;
68 man->obj[man->nobj-1].ai = ai;
69 man->obj[man->nobj-1].aj = aj;
70 man->obj[man->nobj-1].z = 0.0;
73 static void add_bonds(t_manager *man, t_functype func[],
74 t_ilist *b, bool bB[])
76 bool *bH = man->bHydro;
78 t_iatom type, ai, aj, ak;
82 fprintf(stderr, "Going to make bonds from an ilist with %d entries\n", b->nr);
85 for (i = 0; (i < b->nr); )
90 delta = interaction_function[ftype].nratoms;
92 if (ftype == F_SETTLE)
96 bB[ai] = bB[aj] = bB[ak] = true;
97 add_object(man, eOHBond, ai, aj);
98 add_object(man, eOHBond, ai, ak);
100 else if (IS_CHEMBOND(ftype))
104 fprintf(stderr, "Adding bond from %d to %d\n", ai, aj);
106 bB[ai] = bB[aj] = true;
107 if (!(bH[ai] == bH[aj]))
109 add_object(man, eOHBond, ai, aj);
111 else if (!bH[ai] && !bH[aj])
113 add_object(man, eOBond, ai, aj);
117 fprintf(stderr, "Type: %5d, delta: %5d\n", type, delta);
124 static void add_bpl(t_manager *man, t_idef *idef, bool bB[])
128 for (ftype = 0; ftype < F_NRE; ftype++)
130 if (IS_CHEMBOND(ftype) || ftype == F_SETTLE)
132 add_bonds(man, idef->functype, &idef->il[ftype], bB);
137 static atom_id which_atom(t_manager *man, int x, int y)
143 for (i = 0; (i < man->natom); i++)
145 if ((abs(ix[i][XX]-x) < DELTA) && (abs(ix[i][YY]-y) < DELTA))
156 static void do_label(t_x11 *x11, t_manager *man, int x, int y, bool bSet)
161 if ((ai = which_atom(man, x, y)) != NO_ATID)
165 if (bSet && !man->bLabel[ai])
168 man->bLabel[ai] = true;
170 else if (!bSet && man->bLabel[ai])
173 man->bLabel[ai] = false;
179 XSetForeground(x11->disp, x11->gc, col);
180 XDrawString(x11->disp, man->molw->wd.self, x11->gc, x+2, y-2, man->szLab[ai],
181 strlen(man->szLab[ai]));
182 XSetForeground(x11->disp, x11->gc, x11->fg);
186 static void show_label(t_x11 *x11, t_manager *man, int x, int y)
188 do_label(x11, man, x, y, true);
191 static void hide_label(t_x11 *x11, t_manager *man, int x, int y)
193 do_label(x11, man, x, y, false);
196 void set_file(t_x11 *x11, t_manager *man, const char *trajectory,
200 char buf[256], quote[256];
206 read_tpxheader(status, &sh, true, NULL, NULL);
207 snew(man->ix, sh.natoms);
208 snew(man->zz, sh.natoms);
209 snew(man->col, sh.natoms);
210 snew(man->size, sh.natoms);
211 snew(man->vdw, sh.natoms);
212 snew(man->bLabel, sh.natoms);
213 snew(man->bVis, sh.natoms);
214 for (i = 0; (i < sh.natoms); i++)
216 man->bVis[i] = false;
221 snew(man->szLab, sh.natoms);
222 snew(man->bHydro, sh.natoms);
224 read_tpx_top(status, NULL, man->box, &man->natom, NULL, NULL, NULL, &man->top);
225 man->gpbc = gmx_rmpbc_init(&man->top.idef, -1, man->natom);
228 read_first_x(man->oenv, &man->status, trajectory, &(man->time), &(man->x),
230 man->trajfile = strdup(trajectory);
231 if (man->natom > man->top.atoms.nr)
233 gmx_fatal(FARGS, "Topology %s (%d atoms) and trajectory %s (%d atoms) "
234 "do not match", status, man->top.atoms.nr,
235 trajectory, man->natom);
238 cool_quote(quote, 255, NULL);
239 sprintf(buf, "%s: %s", *man->top.name, quote);
240 man->title.text = strdup(buf);
241 man->view = init_view(man->box);
242 at = &(man->top.atoms);
243 aps = gmx_atomprop_init();
244 for (i = 0; (i < man->natom); i++)
246 char *aname = *(at->atomname[i]);
247 t_resinfo *ri = &at->resinfo[at->atom[i].resind];
249 man->col[i] = Type2Color(aname);
250 snew(man->szLab[i], 20);
253 sprintf(man->szLab[i], "%s%d%c, %s", *ri->name, ri->nr, ri->ic, aname);
257 sprintf(man->szLab[i], "%s%d, %s", *ri->name, ri->nr, aname);
259 man->bHydro[i] = (toupper(aname[0]) == 'H');
264 else if (!gmx_atomprop_query(aps, epropVDW, *ri->name, aname, &(man->vdw[i])))
269 gmx_atomprop_destroy(aps);
270 add_bpl(man, &(man->top.idef), bB);
271 for (i = 0; (i < man->natom); i++)
275 add_object(man, eOSingle, (atom_id) i, 0);
280 ExposeWin(x11->disp, man->molw->wd.self);
283 void step_message(t_x11 *x11, t_manager *man)
287 letter.type = ClientMessage;
288 letter.xclient.display = x11->disp;
289 letter.xclient.window = man->wd.self;
290 letter.xclient.message_type = 0;
291 letter.xclient.format = 32;
292 letter.xclient.data.l[0] = IDSTEP;
293 letter.xclient.data.l[1] = Button1;
294 XSendEvent(x11->disp, letter.xclient.window, True, 0, &letter);
297 static void reset_mols(t_block *mols, matrix box, rvec x[])
303 for (i = 0; (i < mols->nr); i++)
306 m1 = mols->index[i+1];
311 for (j = m0; (j < m1); j++)
315 for (m = 0; (m < DIM); m++)
319 for (m = 0; (m < DIM); m++)
325 else if (xcm[m] >= box[m][m])
330 ix = icm[XX], iy = icm[YY], iz = icm[ZZ];
332 if ((ix != 0) || (iy != 0) || (iz != 0))
334 for (j = m0; (j < m1); j++)
344 static bool step_man(t_manager *man, int *nat)
346 static int ncount = 0;
347 static bool bWarn = false;
353 fprintf(stderr, "Not initiated yet!");
356 bEof = read_next_x(man->oenv, man->status, &man->time, man->x, man->box);
358 if (ncount == man->nSkip)
360 switch (man->molw->boxtype)
363 put_atoms_in_triclinic_unitcell(ecenterDEF, man->box, man->natom, man->x);
366 warn = put_atoms_in_compact_unitcell(man->molw->ePBC, ecenterDEF, man->box,
370 fprintf(stderr, "\n%s\n", warn);
381 gmx_rmpbc(man->gpbc, man->natom, man->box, man->x);
382 reset_mols(&(man->top.mols), man->box, man->x);
391 return step_man(man, nat);
398 static void HandleClient(t_x11 *x11, t_manager *man, long data[])
400 int ID, button, x, y;
408 bPos = (button == Button1);
414 rotate_3d(man->view, ID-IDROTX, bPos);
420 fac = 0.8; /* Reduce distance between eye and origin */
427 /* zoom changed to scale by Berk Hess 3-7-96
428 if (zoom_3d(man->view,fac))
429 draw_mol(x11,man); */
430 man->view->sc_x /= fac;
431 man->view->sc_y /= fac;
437 translate_view(man->view, ID-IDTRANSX, bPos);
443 rewind_trj(man->status);
444 read_next_x(man->oenv, man->status, &(man->time), man->x,
455 if (!step_man(man, &nat))
465 usleep(man->nWait*1000);
484 show_label(x11, man, x, y);
487 hide_label(x11, man, x, y);
494 if (man->bAnimate && !man->bEof && !man->bStop)
496 step_message(x11, man);
500 static bool TitleCallBack(t_x11 *x11, XEvent *event, Window /*w*/, void *data)
504 wd = (t_windata *)data;
508 if (wd->text && (wd->width > 10))
510 XSetForeground(x11->disp, x11->gc, WHITE);
511 TextInWin(x11, wd, wd->text, eXCenter, eYCenter);
512 XDrawLine(x11->disp, wd->self, x11->gc, 0, wd->height,
513 wd->width, wd->height);
516 case ConfigureNotify:
517 wd->width = event->xconfigure.width;
518 wd->height = event->xconfigure.height;
524 static bool ManCallBack(t_x11 *x11, XEvent *event, Window /*w*/, void *data)
529 man = (t_manager *)data;
532 case ConfigureNotify:
533 width = event->xconfigure.width;
534 height = event->xconfigure.height;
535 if ((width != man->wd.width) || (height != man->wd.height))
537 move_man(x11, man, width, height);
541 HandleClient(x11, man, event->xclient.data.l);
549 void no_labels(t_x11 *x11, t_manager *man)
553 for (i = 0; (i < man->natom); i++)
555 man->bLabel[i] = false;
560 void move_man(t_x11 *x11, t_manager *man, int width, int height)
562 int x0, y0, mw, mh, hb;
566 fprintf(stderr, "Move manager %dx%d\n", width, height);
568 man->wd.width = width;
569 man->wd.height = height;
571 /* Move all subwindows, resize only Mol window */
572 x0 = width-EWIDTH-AIR-4*BORDER; /* Starting of ewin etc. */
576 mw = x0-2*AIR-4*BORDER;
577 mh = height-y0-AIR-2*BORDER;
578 XMoveResizeWindow(x11->disp, man->molw->wd.self, AIR, y0, mw, mh);
581 th = XTextHeight(x11->font);
582 XMoveResizeWindow(x11->disp, man->title.self, 0, 0, mw, th+AIR);
585 XMoveResizeWindow(x11->disp, man->legw->wd.self, x0, y0, EWIDTH, LEGHEIGHT);
586 y0 += LEGHEIGHT+AIR+2*BORDER;
590 printf("Error: Windows falling out of main window!\n");
594 hb = height-y0-AIR-2*BORDER;
595 XMoveResizeWindow(x11->disp, man->bbox->wd.self, x0, y0, EWIDTH, hb);
598 x0 = (mw-man->vbox->wd.width)/2;
599 y0 = (mh-2-AIR-man->vbox->wd.height);
600 XMoveWindow(x11->disp, man->vbox->wd.self, x0, y0);
603 void map_man(t_x11 *x11, t_manager *man)
605 XMapWindow(x11->disp, man->wd.self);
606 map_mw(x11, man->molw);
607 XMapWindow(x11->disp, man->title.self);
608 map_legw(x11, man->legw);
609 show_but(x11, man->bbox);
612 bool toggle_animate (t_x11 *x11, t_manager *man)
616 man->bAnimate = !man->bAnimate;
621 show_but(x11, man->vbox);
625 hide_but(x11, man->vbox);
628 return man->bAnimate;
631 bool toggle_pbc (t_manager *man)
633 man->bPbc = !man->bPbc;
639 t_manager *init_man(t_x11 *x11, Window Parent,
640 int x, int y, int width, int height,
641 unsigned long fg, unsigned long bg,
642 int ePBC, matrix box,
643 const output_env_t oenv)
652 InitWin(&(man->wd), x, y, width, height, 0, "Manager");
653 man->wd.self = XCreateSimpleWindow(x11->disp, Parent, man->wd.x, man->wd.y,
654 man->wd.width, man->wd.height,
655 man->wd.bwidth, fg, bg);
656 x11->RegisterCallback(x11, man->wd.self, Parent, ManCallBack, man);
657 x11->SetInputMask(x11, man->wd.self, StructureNotifyMask |
658 ExposureMask | ButtonPressMask);
660 /* The order of creating windows is important for the stacking order */
662 man->molw = init_mw(x11, man->wd.self, 0, 0, 1, 1, WHITE, BLUE, ePBC, box);
665 InitWin(&(man->title), 0, 0, 1, 1, 0, NULL);
666 man->title.self = XCreateSimpleWindow(x11->disp, man->molw->wd.self,
667 man->title.x, man->title.y,
668 man->title.width, man->title.height,
669 man->title.bwidth, WHITE, BLUE);
670 x11->RegisterCallback(x11, man->title.self, man->molw->wd.self,
671 TitleCallBack, &(man->title));
672 x11->SetInputMask(x11, man->title.self, ExposureMask | StructureNotifyMask);
675 man->bbox = init_bbox(x11, man->wd.self, man->wd.self, 1, WHITE, BLUE);
678 man->legw = init_legw(x11, man->wd.self, 0, 0, EWIDTH, LEGHEIGHT, WHITE, BLUE);
681 man->vbox = init_vbox(x11, man->molw->wd.self, man->wd.self, WHITE, BLUE);
686 void done_man(t_x11 *x11, t_manager *man)
688 done_bbox(x11, man->vbox);
689 done_bbox(x11, man->bbox);
690 done_mw(x11, man->molw);
691 done_legw(x11, man->legw);
692 x11->UnRegisterCallback(x11, man->title.self);
693 x11->UnRegisterCallback(x11, man->wd.self);
703 void do_filter(t_x11 *x11, t_manager *man, t_filter *filter)
708 for (i = 0; (i < man->natom); i++)
710 man->bVis[i] = false;
712 for (i = 0; (i < filter->grps->nr); i++)
714 if (filter->bShow[i])
716 for (j = filter->grps->index[i]; (j < filter->grps->index[i+1]); j++)
718 man->bVis[filter->grps->a[j]] = true;
723 ExposeWin(x11->disp, man->wd.self);