src/programs/view/view.cpp

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  37 #include "gmxpre.h"
  38
  39 #include "view.h"
  40
  41 #include "config.h"
  42
  43 #include <cstdio>
  44
  45 #include <string>
  46
  47 #include "gromacs/commandline/pargs.h"
  48 #include "gromacs/fileio/confio.h"
  49 #include "gromacs/fileio/oenv.h"
  50 #include "gromacs/fileio/tpxio.h"
  51 #include "gromacs/trajectory/trajectoryframe.h"
  52 #include "gromacs/utility/arraysize.h"
  53 #include "gromacs/utility/coolstuff.h"
  54 #include "gromacs/utility/fatalerror.h"
  55 #include "gromacs/utility/smalloc.h"
  56
  57 #if GMX_X11
  58
  59 #include "gromacs/fileio/writeps.h"
  60
  61 #include "Xstuff.h"
  62 #include "dialogs.h"
  63 #include "gromacs.bm"
  64 #include "molps.h"
  65 #include "nmol.h"
  66 #include "xutil.h"
  67
  68 static void dump_it(t_manager *man)
  69 {
  70     t_psdata ps;
  71
  72     ps = ps_open("view.ps", 0, 0, man->molw->wd.width, man->molw->wd.height);
  73     ps_draw_mol(ps, man);
  74     ps_close(ps);
  75 }
  76
  77 static void done_gmx(t_x11 *x11, t_gmx *gmx)
  78 {
  79     done_logo(x11, gmx->logo);
  80     done_pd(x11, gmx->pd);
  81     done_man(x11, gmx->man);
  82     done_dlgs(gmx);
  83     x11->UnRegisterCallback(x11, gmx->wd->self);
  84 }
  85
  86 static void move_gmx(t_x11 *x11, t_gmx *gmx, int width, int height,
  87                      bool bSizePD)
  88 {
  89     int y0, wl, hl;
  90 #ifdef DEBUG
  91     std::fprintf(stderr, "Move gmx %dx%d\n", width, height);
  92 #endif
  93     y0 = XTextHeight(x11->font);
  94     /* Resize PD-Menu */
  95     if (bSizePD)
  96     {
  97         XResizeWindow(x11->disp, gmx->pd->wd.self, width, y0);
  98     }
  99
 100     XMoveWindow(x11->disp, gmx->man->wd.self, 0, y0+1);
 101     XResizeWindow(x11->disp, gmx->man->wd.self, width, height-y0-1);
 102
 103     wl = gmx->logo->wd.width;
 104     hl = gmx->logo->wd.height;
 105     XMoveWindow(x11->disp, gmx->logo->wd.self, (width-wl)/2, (height-y0-hl)/2);
 106 }
 107
 108 static bool HandleClient(t_x11 *x11, int ID, t_gmx *gmx)
 109 {
 110     t_pulldown *pd;
 111
 112     pd = gmx->pd;
 113
 114     switch (ID)
 115     {
 116         /* File Menu */
 117         case IDDUMPWIN:
 118             write_gmx(x11, gmx, IDDODUMP);
 119             break;
 120         case IDDODUMP:
 121             if (gmx->man->bAnimate)
 122             {
 123                 hide_but(x11, gmx->man->vbox);
 124             }
 125             dump_it(gmx->man);
 126             if (gmx->man->bAnimate)
 127             {
 128                 show_but(x11, gmx->man->vbox);
 129             }
 130             break;
 131         case IDCLOSE:
 132         case IDIMPORT:
 133         case IDEXPORT:
 134             ShowDlg(gmx->dlgs[edExport]);
 135             break;
 136         case IDDOEXPORT:
 137             write_sto_conf(gmx->confout, *gmx->man->top.name,
 138                            &(gmx->man->top.atoms),
 139                            gmx->man->x, nullptr, gmx->man->molw->ePBC, gmx->man->box);
 140             break;
 141         case IDQUIT:
 142             show_mb(gmx, emQuit);
 143             break;
 144         case IDTERM:
 145             done_gmx(x11, gmx);
 146             return true;
 147
 148         /* Edit Menu */
 149         case IDEDITTOP:
 150             edit_file("topol.gmx");
 151             break;
 152         case IDEDITCOORDS:
 153             edit_file("confin.gmx");
 154             break;
 155         case IDEDITPARAMS:
 156             edit_file("mdparin.gmx");
 157             break;
 158
 159         /* Display Menu */
 160         case IDFILTER:
 161             if (gmx->filter)
 162             {
 163                 ShowDlg(gmx->dlgs[edFilter]);
 164             }
 165             break;
 166         case IDDOFILTER:
 167             do_filter(x11, gmx->man, gmx->filter);
 168             break;
 169         case IDANIMATE:
 170             check_pd_item(pd, IDANIMATE, toggle_animate(x11, gmx->man));
 171             break;
 172         case IDLABELSOFF:
 173             no_labels(x11, gmx->man);
 174             break;
 175         case IDRESETVIEW:
 176             reset_view(gmx->man->view);
 177             ExposeWin(x11->disp, gmx->man->molw->wd.self);
 178             break;
 179         case IDPHOTO:
 180             show_mb(gmx, emNotImplemented);
 181             break;
 182         case IDBONDOPTS:
 183             ShowDlg(gmx->dlgs[edBonds]);
 184             break;
 185         case IDTHIN:
 186             set_bond_type(x11, gmx->man->molw, eBThin);
 187             break;
 188         case IDFAT:
 189             set_bond_type(x11, gmx->man->molw, eBFat);
 190             break;
 191         case IDVERYFAT:
 192             set_bond_type(x11, gmx->man->molw, eBVeryFat);
 193             break;
 194         case IDBALLS:
 195             set_bond_type(x11, gmx->man->molw, eBSpheres);
 196             break;
 197         case IDNOBOX:
 198             set_box_type(x11, gmx->man->molw, esbNone);
 199             break;
 200         case IDRECTBOX:
 201             set_box_type(x11, gmx->man->molw, esbRect);
 202             break;
 203         case IDTRIBOX:
 204             set_box_type(x11, gmx->man->molw, esbTri);
 205             break;
 206         case IDTOBOX:
 207             set_box_type(x11, gmx->man->molw, esbTrunc);
 208             break;
 209
 210         /* Analysis Menu */
 211         case IDBOND:
 212         case IDANGLE:
 213         case IDDIH:
 214         case IDRMS:
 215         case IDRDF:
 216         case IDENERGIES:
 217         case IDCORR:
 218             show_mb(gmx, emNotImplemented);
 219             break;
 220
 221         /* Help Menu */
 222         case IDHELP:
 223             show_mb(gmx, emHelp);
 224             break;
 225         case IDABOUT:
 226             show_logo(x11, gmx->logo);
 227             break;
 228
 229         default:
 230             break;
 231     }
 232     return false;
 233 }
 234
 235 static bool MainCallBack(t_x11 *x11, XEvent *event, Window /*w*/, void *data)
 236 {
 237     t_gmx    *gmx;
 238     int       nsel, width, height;
 239     bool      result;
 240
 241     result = false;
 242     gmx    = (t_gmx *)data;
 243     switch (event->type)
 244     {
 245         case ButtonRelease:
 246             hide_pd(x11, gmx->pd);
 247             break;
 248         case ConfigureNotify:
 249             width  = event->xconfigure.width;
 250             height = event->xconfigure.height;
 251             if ((width != gmx->wd->width) || (height != gmx->wd->height))
 252             {
 253                 move_gmx(x11, gmx, width, height, true);
 254             }
 255             break;
 256         case ClientMessage:
 257             hide_pd(x11, gmx->pd);
 258             nsel   = event->xclient.data.l[0];
 259             result = HandleClient(x11, nsel, gmx);
 260             break;
 261         default:
 262             break;
 263     }
 264     return result;
 265 }
 266
 267 static t_mentry  FileMenu[] = {
 268     { 0,  IDEXPORT,   false,  "Export..." },
 269     { 0,  IDDUMPWIN,  false,  "Print"     },
 270     { 0,  IDQUIT,     false,  "Quit"      }
 271 };
 272
 273 static t_mentry  DispMenu[] = {
 274     { 0,  IDFILTER,   false,  "Filter..." },
 275     { 0,  IDANIMATE,  false,  "Animate"   },
 276     { 0,  IDLABELSOFF,    false,  "Labels Off"},
 277     { 0,  IDRESETVIEW,    false,  "Reset View"},
 278     { 0,  IDBONDOPTS,     false,  "Options..."}
 279 };
 280
 281 static t_mentry  HelpMenu[] = {
 282     { 0,  IDHELP,     false,  "Help"             },
 283     { 0,  IDABOUT,    false,  "About GROMACS..." }
 284 };
 285
 286 static t_mentry *gmx_pd[] = { FileMenu, DispMenu, HelpMenu };
 287
 288 #define MSIZE asize(gmx_pd)
 289
 290 static int         gmx_pd_size[MSIZE] = {
 291     asize(FileMenu), asize(DispMenu), asize(HelpMenu)
 292 };
 293
 294 static const char *MenuTitle[MSIZE] = {
 295     "File", "Display", "Help"
 296 };
 297
 298 static void init_gmx(t_x11 *x11, char *program, int nfile, t_filenm fnm[],
 299                      gmx_output_env_t *oenv)
 300 {
 301     Pixmap                pm;
 302     t_gmx                *gmx;
 303     XSizeHints            hints;
 304     int                   w0, h0;
 305     int                   natom, natom_trx;
 306     t_topology            top;
 307     int                   ePBC;
 308     matrix                box;
 309     t_trxframe            fr;
 310     t_trxstatus          *status;
 311
 312     snew(gmx, 1);
 313     snew(gmx->wd, 1);
 314
 315     ePBC = read_tpx_top(ftp2fn(efTPR, nfile, fnm),
 316                         nullptr, box, &natom, nullptr, nullptr, &top);
 317
 318     read_first_frame(oenv, &status, ftp2fn(efTRX, nfile, fnm), &fr, TRX_DONT_SKIP);
 319     close_trx(status);
 320     natom_trx = fr.natoms;
 321
 322     /* Creates a simple window */
 323     w0 = DisplayWidth(x11->disp, x11->screen)-132;
 324     h0 = DisplayHeight(x11->disp, x11->screen)-140;
 325     InitWin(gmx->wd, 0, 0, w0, h0, 3, gmx::bromacs().c_str());
 326     gmx->wd->self = XCreateSimpleWindow(x11->disp, x11->root,
 327                                         gmx->wd->x, gmx->wd->y,
 328                                         gmx->wd->width, gmx->wd->height,
 329                                         gmx->wd->bwidth, WHITE, BLACK);
 330     pm = XCreatePixmapFromBitmapData(x11->disp, x11->root,
 331                                      (char *)gromacs_bits, gromacs_width,
 332                                      gromacs_height,
 333                                      WHITE, BLACK, 1);
 334     hints.flags      = PMinSize;
 335     hints.min_width  = 2*EWIDTH+40;
 336     hints.min_height = EHEIGHT+LDHEIGHT+LEGHEIGHT+40;
 337     XSetStandardProperties(x11->disp, gmx->wd->self, gmx->wd->text, program,
 338                            pm, nullptr, 0, &hints);
 339
 340     x11->RegisterCallback(x11, gmx->wd->self, x11->root, MainCallBack, gmx);
 341     x11->SetInputMask(x11, gmx->wd->self,
 342                       ButtonPressMask     | ButtonReleaseMask |
 343                       OwnerGrabButtonMask | ExposureMask      |
 344                       StructureNotifyMask);
 345
 346     /* The order of creating windows is important here! */
 347     /* Manager */
 348     gmx->man  = init_man(x11, gmx->wd->self, 0, 0, 1, 1, WHITE, BLACK, ePBC, box, oenv);
 349     gmx->logo = init_logo(x11, gmx->wd->self, false);
 350
 351     /* Now put all windows in the proper place */
 352     move_gmx(x11, gmx, w0, h0, false);
 353
 354     XMapWindow(x11->disp, gmx->wd->self);
 355     map_man(x11, gmx->man);
 356
 357     /* Pull Down menu */
 358     gmx->pd = init_pd(x11, gmx->wd->self, gmx->wd->width,
 359                       x11->fg, x11->bg,
 360                       MSIZE, gmx_pd_size, gmx_pd, MenuTitle);
 361
 362     /* Dialogs & Filters */
 363
 364     gmx->filter = init_filter(&(top.atoms), ftp2fn_null(efNDX, nfile, fnm),
 365                               natom_trx);
 366
 367     init_dlgs(x11, gmx);
 368
 369     /* Now do file operations */
 370     set_file(x11, gmx->man, ftp2fn(efTRX, nfile, fnm), ftp2fn(efTPR, nfile, fnm));
 371
 372     ShowDlg(gmx->dlgs[edFilter]);
 373 }
 374 #endif
 375
 376 int gmx_view(int argc, char *argv[])
 377 {
 378     const char       *desc[] = {
 379         "[THISMODULE] is the GROMACS trajectory viewer. This program reads a",
 380         "trajectory file, a run input file and an index file and plots a",
 381         "3D structure of your molecule on your standard X Window",
 382         "screen. No need for a high end graphics workstation, it even",
 383         "works on Monochrome screens.[PAR]",
 384         "The following features have been implemented:",
 385         "3D view, rotation, translation and scaling of your molecule(s),",
 386         "labels on atoms, animation of trajectories,",
 387         "hardcopy in PostScript format, user defined atom-filters",
 388         "runs on MIT-X (real X), open windows and motif,",
 389         "user friendly menus, option to remove periodicity, option to",
 390         "show computational box.[PAR]",
 391         "Some of the more common X command line options can be used: ",
 392         "[TT]-bg[tt], [TT]-fg[tt] change colors, [TT]-font fontname[tt] changes the font."
 393     };
 394     const char       *bugs[] = {
 395         "Balls option does not work",
 396         "Some times dumps core without a good reason"
 397     };
 398
 399     gmx_output_env_t *oenv;
 400     t_filenm          fnm[] = {
 401         { efTRX, "-f", nullptr, ffREAD },
 402         { efTPR, nullptr, nullptr, ffREAD },
 403         { efNDX, nullptr, nullptr, ffOPTRD }
 404     };
 405 #define NFILE asize(fnm)
 406
 407     if (parse_common_args(&argc, argv, PCA_CAN_TIME, NFILE, fnm,
 408                           0, nullptr, asize(desc), desc, asize(bugs), bugs, &oenv))
 409     {
 410 #if !GMX_X11
 411         std::fprintf(stderr, "Compiled without X-Windows - can not run viewer.\n");
 412 #else
 413         t_x11 *x11;
 414
 415         if ((x11 = GetX11(&argc, argv)) == nullptr)
 416         {
 417             std::fprintf(stderr, "Can't connect to X Server.\n"
 418                          "Check your DISPLAY environment variable\n");
 419         }
 420         else
 421         {
 422             init_gmx(x11, argv[0], NFILE, fnm, oenv);
 423             x11->MainLoop(x11);
 424             x11->CleanUp(x11);
 425         }
 426 #endif
 427     }
 428     return 0;
 429 }