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Only issue FFT warning messages on changes
[gromacs/AngularHB.git] / src / programs / view / manager.cpp
blobf30af45af66f16644da60993de997a88a15e2926
1 /*
2 * This file is part of the GROMACS molecular simulation package.
3 *
4 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
5 * Copyright (c) 2001-2004, The GROMACS development team.
6 * Copyright (c) 2013,2014,2015,2016,2017, by the GROMACS development team, led by
7 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
8 * and including many others, as listed in the AUTHORS file in the
9 * top-level source directory and at http://www.gromacs.org.
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36 */
37 #include "gmxpre.h"
38
39 #include "manager.h"
40
41 #include "config.h"
42
43 #include <cctype>
44 #include <cstdio>
45 #include <cstdlib>
46 #include <cstring>
47
48 #include <string>
49
50 #ifdef HAVE_UNISTD_H
51 #include <unistd.h> // for usleep()
52 #endif
53
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"
67
68 #include "3dview.h"
69 #include "nmol.h"
70
71 static void add_object(t_manager *man, eObject eO, int ai, int aj)
72 {
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;
80 }
81
82 static void add_bonds(t_manager *man, t_functype func[],
83 t_ilist *b, bool bB[])
84 {
85 bool *bH = man->bHydro;
86 t_iatom *ia;
87 t_iatom type, ai, aj, ak;
88 int i, delta, ftype;
89
90 #ifdef DEBUG
91 std::fprintf(stderr, "Going to make bonds from an ilist with %d entries\n", b->nr);
92 #endif
93 ia = b->iatoms;
94 for (i = 0; (i < b->nr); )
95 {
96 type = ia[0];
97 ai = ia[1];
98 ftype = func[type];
99 delta = interaction_function[ftype].nratoms;
100
101 if (ftype == F_SETTLE)
102 {
103 aj = ia[2];
104 ak = ia[3];
105 bB[ai] = bB[aj] = bB[ak] = true;
106 add_object(man, eOHBond, ai, aj);
107 add_object(man, eOHBond, ai, ak);
108 }
109 else if (IS_CHEMBOND(ftype))
110 {
111 aj = ia[2];
112 #ifdef DEBUG
113 std::fprintf(stderr, "Adding bond from %d to %d\n", ai, aj);
114 #endif
115 bB[ai] = bB[aj] = true;
116 if (!(bH[ai] == bH[aj]))
117 {
118 add_object(man, eOHBond, ai, aj);
119 }
120 else if (!bH[ai] && !bH[aj])
121 {
122 add_object(man, eOBond, ai, aj);
123 }
124 }
125 #ifdef DEBUG
126 std::fprintf(stderr, "Type: %5d, delta: %5d\n", type, delta);
127 #endif
128 ia += delta+1;
129 i += delta+1;
130 }
131 }
132
133 static void add_bpl(t_manager *man, t_idef *idef, bool bB[])
134 {
135 int ftype;
136
137 for (ftype = 0; ftype < F_NRE; ftype++)
138 {
139 if (IS_CHEMBOND(ftype) || ftype == F_SETTLE)
140 {
141 add_bonds(man, idef->functype, &idef->il[ftype], bB);
142 }
143 }
144 }
145
146 static int which_atom(t_manager *man, int x, int y)
147 {
148 #define DELTA 5
149 int i;
150 iv2 *ix = man->ix;
151
152 for (i = 0; (i < man->natom); i++)
153 {
154 if ((std::abs(ix[i][XX]-x) < DELTA) && (std::abs(ix[i][YY]-y) < DELTA))
155 {
156 if (man->bVis[i])
157 {
158 return (int) i;
159 }
160 }
161 }
162 return -1;
163 }
164
165 static void do_label(t_x11 *x11, t_manager *man, int x, int y, bool bSet)
166 {
167 int ai;
168 unsigned long col;
169
170 if ((ai = which_atom(man, x, y)) != -1)
171 {
172 x = man->ix[ai][XX];
173 y = man->ix[ai][YY];
174 if (bSet && !man->bLabel[ai])
175 {
176 col = WHITE;
177 man->bLabel[ai] = true;
178 }
179 else if (!bSet && man->bLabel[ai])
180 {
181 col = BLUE;
182 man->bLabel[ai] = false;
183 }
184 else
185 {
186 return;
187 }
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);
192 }
193 }
194
195 static void show_label(t_x11 *x11, t_manager *man, int x, int y)
196 {
197 do_label(x11, man, x, y, true);
198 }
199
200 static void hide_label(t_x11 *x11, t_manager *man, int x, int y)
201 {
202 do_label(x11, man, x, y, false);
203 }
204
205 void set_file(t_x11 *x11, t_manager *man, const char *trajectory,
206 const char *status)
207 {
208 gmx_atomprop_t aps;
209 t_tpxheader sh;
210 t_atoms *at;
211 bool *bB;
212 int i;
213
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++)
223 {
224 man->bVis[i] = false;
225 }
226
227 man->bPbc = false;
228
229 snew(man->szLab, sh.natoms);
230 snew(man->bHydro, sh.natoms);
231 snew(bB, sh.natoms);
232 read_tpx_top(status, nullptr, man->box, &man->natom, nullptr, nullptr, &man->top);
233 man->gpbc = gmx_rmpbc_init(&man->top.idef, -1, man->natom);
234
235 man->natom =
236 read_first_x(man->oenv, &man->status, trajectory, &(man->time), &(man->x),
237 man->box);
238 man->trajfile = gmx_strdup(trajectory);
239 if (man->natom > man->top.atoms.nr)
240 {
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);
244 }
245
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++)
251 {
252 char *aname = *(at->atomname[i]);
253 t_resinfo *ri = &at->resinfo[at->atom[i].resind];
254
255 man->col[i] = Type2Color(aname);
256 snew(man->szLab[i], 20);
257 if (ri->ic != ' ')
258 {
259 std::sprintf(man->szLab[i], "%s%d%c, %s", *ri->name, ri->nr, ri->ic, aname);
260 }
261 else
262 {
263 std::sprintf(man->szLab[i], "%s%d, %s", *ri->name, ri->nr, aname);
264 }
265 man->bHydro[i] = (toupper(aname[0]) == 'H');
266 if (man->bHydro[i])
267 {
268 man->vdw[i] = 0;
269 }
270 else if (!gmx_atomprop_query(aps, epropVDW, *ri->name, aname, &(man->vdw[i])))
271 {
272 man->vdw[i] = 0;
273 }
274 }
275 gmx_atomprop_destroy(aps);
276 add_bpl(man, &(man->top.idef), bB);
277 for (i = 0; (i < man->natom); i++)
278 {
279 if (!bB[i])
280 {
281 add_object(man, eOSingle, (int) i, 0);
282 }
283 }
284 sfree(bB);
285
286 ExposeWin(x11->disp, man->molw->wd.self);
287 }
288
289 void step_message(t_x11 *x11, t_manager *man)
290 {
291 XEvent letter;
292
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);
301 }
302
303 static void reset_mols(t_block *mols, matrix box, rvec x[])
304 {
305 int i, m0, m1, j, m;
306 rvec xcm, icm;
307 real ix, iy, iz;
308
309 for (i = 0; (i < mols->nr); i++)
310 {
311 m0 = mols->index[i];
312 m1 = mols->index[i+1];
313
314 clear_rvec(xcm);
315 clear_rvec(icm);
316
317 for (j = m0; (j < m1); j++)
318 {
319 rvec_inc(xcm, x[j]);
320 }
321 for (m = 0; (m < DIM); m++)
322 {
323 xcm[m] /= (m1-m0);
324 }
325 for (m = 0; (m < DIM); m++)
326 {
327 if (xcm[m] < 0)
328 {
329 icm[m] = box[m][m];
330 }
331 else if (xcm[m] >= box[m][m])
332 {
333 icm[m] = -box[m][m];
334 }
335 }
336 ix = icm[XX], iy = icm[YY], iz = icm[ZZ];
337
338 if ((ix != 0) || (iy != 0) || (iz != 0))
339 {
340 for (j = m0; (j < m1); j++)
341 {
342 x[j][XX] += ix;
343 x[j][YY] += iy;
344 x[j][ZZ] += iz;
345 }
346 }
347 }
348 }
349
350 static bool step_man(t_manager *man, int *nat)
351 {
352 static int ncount = 0;
353 bool bEof;
354
355 if (!man->natom)
356 {
357 std::fprintf(stderr, "Not initiated yet!");
358 std::exit(1);
359 }
360 bEof = read_next_x(man->oenv, man->status, &man->time, man->x, man->box);
361 *nat = man->natom;
362 if (ncount == man->nSkip)
363 {
364 switch (man->molw->boxtype)
365 {
366 case esbTri:
367 put_atoms_in_triclinic_unitcell(ecenterDEF, man->box, man->natom, man->x);
368 break;
369 case esbTrunc:
370 put_atoms_in_compact_unitcell(man->molw->ePBC, ecenterDEF, man->box,
371 man->natom, man->x);
372 break;
373 case esbRect:
374 case esbNone:
375 default:
376 break;
377 }
378 if (man->bPbc)
379 {
380 gmx_rmpbc(man->gpbc, man->natom, man->box, man->x);
381 reset_mols(&(man->top.mols), man->box, man->x);
382 }
383 ncount = 0;
384 }
385 else
386 {
387 if (man->nSkip > 0)
388 {
389 ncount++;
390 return step_man(man, nat);
391 }
392 }
393
394 return bEof;
395 }
396
397 static void HandleClient(t_x11 *x11, t_manager *man, long data[])
398 {
399 int ID, button, x, y;
400 bool bPos;
401 real fac;
402
403 ID = data[0];
404 button = data[1];
405 x = data[2];
406 y = data[3];
407 bPos = (button == Button1);
408 switch (ID)
409 {
410 case IDROTX:
411 case IDROTY:
412 case IDROTZ:
413 rotate_3d(man->view, ID-IDROTX, bPos);
414 draw_mol(x11, man);
415 break;
416 case IDZOOM:
417 if (bPos)
418 {
419 fac = 0.8; /* Reduce distance between eye and origin */
420 }
421 else
422 {
423 fac = 1.25;
424 }
425
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;
431 draw_mol(x11, man);
432 break;
433 case IDTRANSX:
434 case IDTRANSY:
435 case IDTRANSZ:
436 translate_view(man->view, ID-IDTRANSX, bPos);
437 draw_mol(x11, man);
438 break;
439 case IDREWIND:
440 if (man->status)
441 {
442 rewind_trj(man->status);
443 read_next_x(man->oenv, man->status, &(man->time), man->x,
444 man->box);
445 man->bEof = false;
446 draw_mol(x11, man);
447 }
448 break;
449 case IDSTEP:
450 {
451 int nat;
452
453 nat = 0;
454 if (!step_man(man, &nat))
455 {
456 man->bEof = true;
457 man->bStop = true;
458 }
459 else
460 {
461 if (nat > 0)
462 {
463 draw_mol(x11, man);
464 usleep(man->nWait*1000);
465 }
466 }
467 break;
468 }
469 case IDFF:
470 man->bStop = false;
471 break;
472 case IDSTOP_ANI:
473 man->bStop = true;
474 break;
475 case IDDRAWMOL:
476 draw_mol(x11, man);
477 break;
478 case IDLABEL:
479 switch (button)
480 {
481 case Button1:
482 case Button2:
483 show_label(x11, man, x, y);
484 break;
485 case Button3:
486 hide_label(x11, man, x, y);
487 break;
488 }
489 break;
490 default:
491 break;
492 }
493 if (man->bAnimate && !man->bEof && !man->bStop)
494 {
495 step_message(x11, man);
496 }
497 }
498
499 static bool TitleCallBack(t_x11 *x11, XEvent *event, Window /*w*/, void *data)
500 {
501 t_windata *wd;
502
503 wd = static_cast<t_windata *>(data);
504 switch (event->type)
505 {
506 case Expose:
507 if (wd->text && (wd->width > 10))
508 {
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);
513 }
514 break;
515 case ConfigureNotify:
516 wd->width = event->xconfigure.width;
517 wd->height = event->xconfigure.height;
518 break;
519 }
520 return false;
521 }
522
523 static bool ManCallBack(t_x11 *x11, XEvent *event, Window /*w*/, void *data)
524 {
525 t_manager *man;
526 int width, height;
527
528 man = static_cast<t_manager *>(data);
529 switch (event->type)
530 {
531 case ConfigureNotify:
532 width = event->xconfigure.width;
533 height = event->xconfigure.height;
534 if ((width != man->wd.width) || (height != man->wd.height))
535 {
536 move_man(x11, man, width, height);
537 }
538 break;
539 case ClientMessage:
540 HandleClient(x11, man, event->xclient.data.l);
541 break;
542 default:
543 break;
544 }
545 return false;
546 }
547
548 void no_labels(t_x11 *x11, t_manager *man)
549 {
550 int i;
551
552 for (i = 0; (i < man->natom); i++)
553 {
554 man->bLabel[i] = false;
555 }
556 draw_mol(x11, man);
557 }
558
559 void move_man(t_x11 *x11, t_manager *man, int width, int height)
560 {
561 int x0, y0, mw, mh, hb;
562 int th;
563
564 #ifdef DEBUG
565 std::fprintf(stderr, "Move manager %dx%d\n", width, height);
566 #endif
567 man->wd.width = width;
568 man->wd.height = height;
569
570 /* Move all subwindows, resize only Mol window */
571 x0 = width-EWIDTH-AIR-4*BORDER; /* Starting of ewin etc. */
572 y0 = AIR;
573
574 /* Mol Window */
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);
578
579 /* Title Window */
580 th = XTextHeight(x11->font);
581 XMoveResizeWindow(x11->disp, man->title.self, 0, 0, mw, th+AIR);
582
583 /* Legend Window */
584 XMoveResizeWindow(x11->disp, man->legw->wd.self, x0, y0, EWIDTH, LEGHEIGHT);
585 y0 += LEGHEIGHT+AIR+2*BORDER;
586
587 if (y0 > height)
588 {
589 std::printf("Error: Windows falling out of main window!\n");
590 }
591
592 /* Button Box */
593 hb = height-y0-AIR-2*BORDER;
594 XMoveResizeWindow(x11->disp, man->bbox->wd.self, x0, y0, EWIDTH, hb);
595
596 /* Video Box */
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);
600 }
601
602 void map_man(t_x11 *x11, t_manager *man)
603 {
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);
609 }
610
611 bool toggle_animate (t_x11 *x11, t_manager *man)
612 {
613 if (man->status)
614 {
615 man->bAnimate = !man->bAnimate;
616 man->bStop = true;
617 man->bEof = false;
618 if (man->bAnimate)
619 {
620 show_but(x11, man->vbox);
621 }
622 else
623 {
624 hide_but(x11, man->vbox);
625 }
626 }
627 return man->bAnimate;
628 }
629
630 bool toggle_pbc (t_manager *man)
631 {
632 man->bPbc = !man->bPbc;
633
634 return man->bPbc;
635 }
636
637
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)
643 {
644 t_manager *man;
645
646 snew(man, 1);
647 man->status = nullptr;
648 man->bPlus = true;
649 man->bSort = true;
650 man->oenv = 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);
658
659 /* The order of creating windows is important for the stacking order */
660 /* Mol Window */
661 man->molw = init_mw(x11, man->wd.self, 0, 0, 1, 1, WHITE, BLUE, ePBC, box);
662
663 /* Title Window */
664 InitWin(&(man->title), 0, 0, 1, 1, 0, nullptr);
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);
672
673 /* Button box */
674 man->bbox = init_bbox(x11, man->wd.self, man->wd.self, 1, WHITE, BLUE);
675
676 /* Legend Window */
677 man->legw = init_legw(x11, man->wd.self, 0, 0, EWIDTH, LEGHEIGHT, WHITE, BLUE);
678
679 /* Video Box */
680 man->vbox = init_vbox(x11, man->molw->wd.self, man->wd.self, WHITE, BLUE);
681
682 return man;
683 }
684
685 void done_man(t_x11 *x11, t_manager *man)
686 {
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);
693 sfree(man->x);
694 sfree(man->obj);
695 sfree(man->bHydro);
696 sfree(man->bLabel);
697 sfree(man->szLab);
698 sfree(man->col);
699 sfree(man);
700 }
701
702 void do_filter(t_x11 *x11, t_manager *man, t_filter *filter)
703 {
704 int i;
705 int j;
706
707 for (i = 0; (i < man->natom); i++)
708 {
709 man->bVis[i] = false;
710 }
711 for (i = 0; (i < filter->grps->nr); i++)
712 {
713 if (filter->bShow[i])
714 {
715 for (j = filter->grps->index[i]; (j < filter->grps->index[i+1]); j++)
716 {
717 man->bVis[filter->grps->a[j]] = true;
718 }
719 }
720 }
721
722 ExposeWin(x11->disp, man->wd.self);
723 }