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