src/programs/view/view.cpp

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