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51 #include <unistd.h> // for usleep()
54 #include "gromacs/fileio/tpxio.h"
55 #include "gromacs/math/utilities.h"
56 #include "gromacs/math/vec.h"
57 #include "gromacs/mdtypes/md_enums.h"
58 #include "gromacs/pbcutil/pbc.h"
59 #include "gromacs/topology/atomprop.h"
60 #include "gromacs/topology/ifunc.h"
61 #include "gromacs/utility/coolstuff.h"
62 #include "gromacs/utility/cstringutil.h"
63 #include "gromacs/utility/fatalerror.h"
64 #include "gromacs/utility/futil.h"
65 #include "gromacs/utility/smalloc.h"
66 #include "gromacs/utility/stringutil.h"
71 static void add_object(t_manager *man, eObject eO, int ai, int aj)
73 srenew(man->obj, ++man->nobj);
74 man->obj[man->nobj-1].eO = eO;
75 man->obj[man->nobj-1].eV = eVNormal;
76 man->obj[man->nobj-1].color = WHITE;
77 man->obj[man->nobj-1].ai = ai;
78 man->obj[man->nobj-1].aj = aj;
79 man->obj[man->nobj-1].z = 0.0;
82 static void add_bonds(t_manager *man, t_functype func[],
83 t_ilist *b, bool bB[])
85 bool *bH = man->bHydro;
87 t_iatom type, ai, aj, ak;
91 std::fprintf(stderr, "Going to make bonds from an ilist with %d entries\n", b->nr);
94 for (i = 0; (i < b->nr); )
99 delta = interaction_function[ftype].nratoms;
101 if (ftype == F_SETTLE)
105 bB[ai] = bB[aj] = bB[ak] = true;
106 add_object(man, eOHBond, ai, aj);
107 add_object(man, eOHBond, ai, ak);
109 else if (IS_CHEMBOND(ftype))
113 std::fprintf(stderr, "Adding bond from %d to %d\n", ai, aj);
115 bB[ai] = bB[aj] = true;
116 if (!(bH[ai] == bH[aj]))
118 add_object(man, eOHBond, ai, aj);
120 else if (!bH[ai] && !bH[aj])
122 add_object(man, eOBond, ai, aj);
126 std::fprintf(stderr, "Type: %5d, delta: %5d\n", type, delta);
133 static void add_bpl(t_manager *man, t_idef *idef, bool bB[])
137 for (ftype = 0; ftype < F_NRE; ftype++)
139 if (IS_CHEMBOND(ftype) || ftype == F_SETTLE)
141 add_bonds(man, idef->functype, &idef->il[ftype], bB);
146 static int which_atom(t_manager *man, int x, int y)
152 for (i = 0; (i < man->natom); i++)
154 if ((std::abs(ix[i][XX]-x) < DELTA) && (std::abs(ix[i][YY]-y) < DELTA))
165 static void do_label(t_x11 *x11, t_manager *man, int x, int y, bool bSet)
170 if ((ai = which_atom(man, x, y)) != -1)
174 if (bSet && !man->bLabel[ai])
177 man->bLabel[ai] = true;
179 else if (!bSet && man->bLabel[ai])
182 man->bLabel[ai] = false;
188 XSetForeground(x11->disp, x11->gc, col);
189 XDrawString(x11->disp, man->molw->wd.self, x11->gc, x+2, y-2, man->szLab[ai],
190 std::strlen(man->szLab[ai]));
191 XSetForeground(x11->disp, x11->gc, x11->fg);
195 static void show_label(t_x11 *x11, t_manager *man, int x, int y)
197 do_label(x11, man, x, y, true);
200 static void hide_label(t_x11 *x11, t_manager *man, int x, int y)
202 do_label(x11, man, x, y, false);
205 void set_file(t_x11 *x11, t_manager *man, const char *trajectory,
214 read_tpxheader(status, &sh, true);
215 snew(man->ix, sh.natoms);
216 snew(man->zz, sh.natoms);
217 snew(man->col, sh.natoms);
218 snew(man->size, sh.natoms);
219 snew(man->vdw, sh.natoms);
220 snew(man->bLabel, sh.natoms);
221 snew(man->bVis, sh.natoms);
222 for (i = 0; (i < sh.natoms); i++)
224 man->bVis[i] = false;
229 snew(man->szLab, sh.natoms);
230 snew(man->bHydro, sh.natoms);
232 read_tpx_top(status, NULL, man->box, &man->natom, NULL, NULL, &man->top);
233 man->gpbc = gmx_rmpbc_init(&man->top.idef, -1, man->natom);
236 read_first_x(man->oenv, &man->status, trajectory, &(man->time), &(man->x),
238 man->trajfile = gmx_strdup(trajectory);
239 if (man->natom > man->top.atoms.nr)
241 gmx_fatal(FARGS, "Topology %s (%d atoms) and trajectory %s (%d atoms) "
242 "do not match", status, man->top.atoms.nr,
243 trajectory, man->natom);
246 man->title.text = gmx_strdup(gmx::formatString("%s: %s", *man->top.name, gmx::getCoolQuote().c_str()).c_str());
247 man->view = init_view(man->box);
248 at = &(man->top.atoms);
249 aps = gmx_atomprop_init();
250 for (i = 0; (i < man->natom); i++)
252 char *aname = *(at->atomname[i]);
253 t_resinfo *ri = &at->resinfo[at->atom[i].resind];
255 man->col[i] = Type2Color(aname);
256 snew(man->szLab[i], 20);
259 std::sprintf(man->szLab[i], "%s%d%c, %s", *ri->name, ri->nr, ri->ic, aname);
263 std::sprintf(man->szLab[i], "%s%d, %s", *ri->name, ri->nr, aname);
265 man->bHydro[i] = (toupper(aname[0]) == 'H');
270 else if (!gmx_atomprop_query(aps, epropVDW, *ri->name, aname, &(man->vdw[i])))
275 gmx_atomprop_destroy(aps);
276 add_bpl(man, &(man->top.idef), bB);
277 for (i = 0; (i < man->natom); i++)
281 add_object(man, eOSingle, (int) i, 0);
286 ExposeWin(x11->disp, man->molw->wd.self);
289 void step_message(t_x11 *x11, t_manager *man)
293 letter.type = ClientMessage;
294 letter.xclient.display = x11->disp;
295 letter.xclient.window = man->wd.self;
296 letter.xclient.message_type = 0;
297 letter.xclient.format = 32;
298 letter.xclient.data.l[0] = IDSTEP;
299 letter.xclient.data.l[1] = Button1;
300 XSendEvent(x11->disp, letter.xclient.window, True, 0, &letter);
303 static void reset_mols(t_block *mols, matrix box, rvec x[])
309 for (i = 0; (i < mols->nr); i++)
312 m1 = mols->index[i+1];
317 for (j = m0; (j < m1); j++)
321 for (m = 0; (m < DIM); m++)
325 for (m = 0; (m < DIM); m++)
331 else if (xcm[m] >= box[m][m])
336 ix = icm[XX], iy = icm[YY], iz = icm[ZZ];
338 if ((ix != 0) || (iy != 0) || (iz != 0))
340 for (j = m0; (j < m1); j++)
350 static bool step_man(t_manager *man, int *nat)
352 static int ncount = 0;
357 std::fprintf(stderr, "Not initiated yet!");
360 bEof = read_next_x(man->oenv, man->status, &man->time, man->x, man->box);
362 if (ncount == man->nSkip)
364 switch (man->molw->boxtype)
367 put_atoms_in_triclinic_unitcell(ecenterDEF, man->box, man->natom, man->x);
370 put_atoms_in_compact_unitcell(man->molw->ePBC, ecenterDEF, man->box,
380 gmx_rmpbc(man->gpbc, man->natom, man->box, man->x);
381 reset_mols(&(man->top.mols), man->box, man->x);
390 return step_man(man, nat);
397 static void HandleClient(t_x11 *x11, t_manager *man, long data[])
399 int ID, button, x, y;
407 bPos = (button == Button1);
413 rotate_3d(man->view, ID-IDROTX, bPos);
419 fac = 0.8; /* Reduce distance between eye and origin */
426 /* zoom changed to scale by Berk Hess 3-7-96
427 if (zoom_3d(man->view,fac))
428 draw_mol(x11,man); */
429 man->view->sc_x /= fac;
430 man->view->sc_y /= fac;
436 translate_view(man->view, ID-IDTRANSX, bPos);
442 rewind_trj(man->status);
443 read_next_x(man->oenv, man->status, &(man->time), man->x,
454 if (!step_man(man, &nat))
464 usleep(man->nWait*1000);
483 show_label(x11, man, x, y);
486 hide_label(x11, man, x, y);
493 if (man->bAnimate && !man->bEof && !man->bStop)
495 step_message(x11, man);
499 static bool TitleCallBack(t_x11 *x11, XEvent *event, Window /*w*/, void *data)
503 wd = static_cast<t_windata *>(data);
507 if (wd->text && (wd->width > 10))
509 XSetForeground(x11->disp, x11->gc, WHITE);
510 TextInWin(x11, wd, wd->text, eXCenter, eYCenter);
511 XDrawLine(x11->disp, wd->self, x11->gc, 0, wd->height,
512 wd->width, wd->height);
515 case ConfigureNotify:
516 wd->width = event->xconfigure.width;
517 wd->height = event->xconfigure.height;
523 static bool ManCallBack(t_x11 *x11, XEvent *event, Window /*w*/, void *data)
528 man = static_cast<t_manager *>(data);
531 case ConfigureNotify:
532 width = event->xconfigure.width;
533 height = event->xconfigure.height;
534 if ((width != man->wd.width) || (height != man->wd.height))
536 move_man(x11, man, width, height);
540 HandleClient(x11, man, event->xclient.data.l);
548 void no_labels(t_x11 *x11, t_manager *man)
552 for (i = 0; (i < man->natom); i++)
554 man->bLabel[i] = false;
559 void move_man(t_x11 *x11, t_manager *man, int width, int height)
561 int x0, y0, mw, mh, hb;
565 std::fprintf(stderr, "Move manager %dx%d\n", width, height);
567 man->wd.width = width;
568 man->wd.height = height;
570 /* Move all subwindows, resize only Mol window */
571 x0 = width-EWIDTH-AIR-4*BORDER; /* Starting of ewin etc. */
575 mw = x0-2*AIR-4*BORDER;
576 mh = height-y0-AIR-2*BORDER;
577 XMoveResizeWindow(x11->disp, man->molw->wd.self, AIR, y0, mw, mh);
580 th = XTextHeight(x11->font);
581 XMoveResizeWindow(x11->disp, man->title.self, 0, 0, mw, th+AIR);
584 XMoveResizeWindow(x11->disp, man->legw->wd.self, x0, y0, EWIDTH, LEGHEIGHT);
585 y0 += LEGHEIGHT+AIR+2*BORDER;
589 std::printf("Error: Windows falling out of main window!\n");
593 hb = height-y0-AIR-2*BORDER;
594 XMoveResizeWindow(x11->disp, man->bbox->wd.self, x0, y0, EWIDTH, hb);
597 x0 = (mw-man->vbox->wd.width)/2;
598 y0 = (mh-2-AIR-man->vbox->wd.height);
599 XMoveWindow(x11->disp, man->vbox->wd.self, x0, y0);
602 void map_man(t_x11 *x11, t_manager *man)
604 XMapWindow(x11->disp, man->wd.self);
605 map_mw(x11, man->molw);
606 XMapWindow(x11->disp, man->title.self);
607 map_legw(x11, man->legw);
608 show_but(x11, man->bbox);
611 bool toggle_animate (t_x11 *x11, t_manager *man)
615 man->bAnimate = !man->bAnimate;
620 show_but(x11, man->vbox);
624 hide_but(x11, man->vbox);
627 return man->bAnimate;
630 bool toggle_pbc (t_manager *man)
632 man->bPbc = !man->bPbc;
638 t_manager *init_man(t_x11 *x11, Window Parent,
639 int x, int y, int width, int height,
640 unsigned long fg, unsigned long bg,
641 int ePBC, matrix box,
642 gmx_output_env_t *oenv)
651 InitWin(&(man->wd), x, y, width, height, 0, "Manager");
652 man->wd.self = XCreateSimpleWindow(x11->disp, Parent, man->wd.x, man->wd.y,
653 man->wd.width, man->wd.height,
654 man->wd.bwidth, fg, bg);
655 x11->RegisterCallback(x11, man->wd.self, Parent, ManCallBack, man);
656 x11->SetInputMask(x11, man->wd.self, StructureNotifyMask |
657 ExposureMask | ButtonPressMask);
659 /* The order of creating windows is important for the stacking order */
661 man->molw = init_mw(x11, man->wd.self, 0, 0, 1, 1, WHITE, BLUE, ePBC, box);
664 InitWin(&(man->title), 0, 0, 1, 1, 0, NULL);
665 man->title.self = XCreateSimpleWindow(x11->disp, man->molw->wd.self,
666 man->title.x, man->title.y,
667 man->title.width, man->title.height,
668 man->title.bwidth, WHITE, BLUE);
669 x11->RegisterCallback(x11, man->title.self, man->molw->wd.self,
670 TitleCallBack, &(man->title));
671 x11->SetInputMask(x11, man->title.self, ExposureMask | StructureNotifyMask);
674 man->bbox = init_bbox(x11, man->wd.self, man->wd.self, 1, WHITE, BLUE);
677 man->legw = init_legw(x11, man->wd.self, 0, 0, EWIDTH, LEGHEIGHT, WHITE, BLUE);
680 man->vbox = init_vbox(x11, man->molw->wd.self, man->wd.self, WHITE, BLUE);
685 void done_man(t_x11 *x11, t_manager *man)
687 done_bbox(x11, man->vbox);
688 done_bbox(x11, man->bbox);
689 done_mw(x11, man->molw);
690 done_legw(x11, man->legw);
691 x11->UnRegisterCallback(x11, man->title.self);
692 x11->UnRegisterCallback(x11, man->wd.self);
702 void do_filter(t_x11 *x11, t_manager *man, t_filter *filter)
707 for (i = 0; (i < man->natom); i++)
709 man->bVis[i] = false;
711 for (i = 0; (i < filter->grps->nr); i++)
713 if (filter->bShow[i])
715 for (j = filter->grps->index[i]; (j < filter->grps->index[i+1]); j++)
717 man->bVis[filter->grps->a[j]] = true;
722 ExposeWin(x11->disp, man->wd.self);