3 * This source code is part of
7 * GROningen MAchine for Chemical Simulations
10 * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
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33 * Gyas ROwers Mature At Cryogenic Speed
45 #include "gmx_fatal.h"
59 #include "gromacs/commandline/cmdlinemodulemanager.h"
61 /* Forward declarations: I Don't want all that init shit here */
62 void init_gmx(t_x11 *x11, char *program, int nfile, t_filenm fnm[],
63 const output_env_t oenv);
65 static void dump_it(t_manager *man)
69 ps = ps_open("ngmx.ps", 0, 0, man->molw->wd.width, man->molw->wd.height);
74 static void done_gmx(t_x11 *x11, t_gmx *gmx)
76 done_logo(x11, gmx->logo);
77 done_pd(x11, gmx->pd);
78 done_man(x11, gmx->man);
80 x11->UnRegisterCallback(x11, gmx->wd->self);
83 static void move_gmx(t_x11 *x11, t_gmx *gmx, int width, int height,
88 fprintf(stderr, "Move gmx %dx%d\n", width, height);
90 y0 = XTextHeight(x11->font);
94 XResizeWindow(x11->disp, gmx->pd->wd.self, width, y0);
97 XMoveWindow(x11->disp, gmx->man->wd.self, 0, y0+1);
98 XResizeWindow(x11->disp, gmx->man->wd.self, width, height-y0-1);
100 wl = gmx->logo->wd.width;
101 hl = gmx->logo->wd.height;
102 XMoveWindow(x11->disp, gmx->logo->wd.self, (width-wl)/2, (height-y0-hl)/2);
105 static gmx_bool HandleClient(t_x11 *x11, int ID, t_gmx *gmx)
115 write_gmx(x11, gmx, IDDODUMP);
118 if (gmx->man->bAnimate)
120 hide_but(x11, gmx->man->vbox);
123 if (gmx->man->bAnimate)
125 show_but(x11, gmx->man->vbox);
131 ShowDlg(gmx->dlgs[edExport]);
134 write_sto_conf(gmx->confout, *gmx->man->top.name,
135 &(gmx->man->top.atoms),
136 gmx->man->x, NULL, gmx->man->molw->ePBC, gmx->man->box);
139 show_mb(gmx, emQuit);
147 edit_file("topol.gmx");
150 edit_file("confin.gmx");
153 edit_file("mdparin.gmx");
160 ShowDlg(gmx->dlgs[edFilter]);
164 do_filter(x11, gmx->man, gmx->filter);
167 check_pd_item(pd, IDANIMATE, toggle_animate(x11, gmx->man));
170 no_labels(x11, gmx->man);
173 reset_view(gmx->man->view);
174 ExposeWin(x11->disp, gmx->man->molw->wd.self);
177 show_mb(gmx, emNotImplemented);
180 ShowDlg(gmx->dlgs[edBonds]);
183 set_bond_type(x11, gmx->man->molw, eBThin);
186 set_bond_type(x11, gmx->man->molw, eBFat);
189 set_bond_type(x11, gmx->man->molw, eBVeryFat);
192 set_bond_type(x11, gmx->man->molw, eBSpheres);
195 set_box_type(x11, gmx->man->molw, esbNone);
198 set_box_type(x11, gmx->man->molw, esbRect);
201 set_box_type(x11, gmx->man->molw, esbTri);
204 set_box_type(x11, gmx->man->molw, esbTrunc);
215 show_mb(gmx, emNotImplemented);
220 show_mb(gmx, emHelp);
223 show_logo(x11, gmx->logo);
232 static gmx_bool MainCallBack(t_x11 *x11, XEvent *event, Window w, void *data)
235 int nsel, width, height;
243 hide_pd(x11, gmx->pd);
245 case ConfigureNotify:
246 width = event->xconfigure.width;
247 height = event->xconfigure.height;
248 if ((width != gmx->wd->width) || (height != gmx->wd->height))
250 move_gmx(x11, gmx, width, height, TRUE);
254 hide_pd(x11, gmx->pd);
255 nsel = event->xclient.data.l[0];
256 result = HandleClient(x11, nsel, gmx);
264 int gmx_ngmx(int argc, char *argv[])
266 const char *desc[] = {
267 "[TT]ngmx[tt] is the GROMACS trajectory viewer. This program reads a",
268 "trajectory file, a run input file and an index file and plots a",
269 "3D structure of your molecule on your standard X Window",
270 "screen. No need for a high end graphics workstation, it even",
271 "works on Monochrome screens.[PAR]",
272 "The following features have been implemented:",
273 "3D view, rotation, translation and scaling of your molecule(s),",
274 "labels on atoms, animation of trajectories,",
275 "hardcopy in PostScript format, user defined atom-filters",
276 "runs on MIT-X (real X), open windows and motif,",
277 "user friendly menus, option to remove periodicity, option to",
278 "show computational box.[PAR]",
279 "Some of the more common X command line options can be used: ",
280 "[TT]-bg[tt], [TT]-fg[tt] change colors, [TT]-font fontname[tt] changes the font."
282 const char *bugs[] = {
283 "Balls option does not work",
284 "Some times dumps core without a good reason"
290 { efTRX, "-f", NULL, ffREAD },
291 { efTPX, NULL, NULL, ffREAD },
292 { efNDX, NULL, NULL, ffOPTRD }
294 #define NFILE asize(fnm)
296 if (!parse_common_args(&argc, argv, PCA_CAN_TIME, NFILE, fnm,
297 0, NULL, asize(desc), desc, asize(bugs), bugs, &oenv))
302 if ((x11 = GetX11(&argc, argv)) == NULL)
304 fprintf(stderr, "Can't connect to X Server.\n"
305 "Check your DISPLAY environment variable\n");
308 init_gmx(x11, argv[0], NFILE, fnm, oenv);
316 int main(int argc, char *argv[])
318 return gmx::CommandLineModuleManager::runAsMainCMain(argc, argv, &gmx_ngmx);
321 static t_mentry FileMenu[] = {
322 { 0, IDEXPORT, FALSE, "Export..." },
323 { 0, IDDUMPWIN, FALSE, "Print" },
324 { 0, IDQUIT, FALSE, "Quit" }
327 static t_mentry DispMenu[] = {
328 { 0, IDFILTER, FALSE, "Filter..." },
329 { 0, IDANIMATE, FALSE, "Animate" },
330 { 0, IDLABELSOFF, FALSE, "Labels Off"},
331 { 0, IDRESETVIEW, FALSE, "Reset View"},
332 { 0, IDBONDOPTS, FALSE, "Options..."}
335 static t_mentry HelpMenu[] = {
336 { 0, IDHELP, FALSE, "Help" },
337 { 0, IDABOUT, FALSE, "About Gromacs..." }
340 static t_mentry *gmx_pd[] = { FileMenu, DispMenu, HelpMenu };
342 #define MSIZE asize(gmx_pd)
344 static int gmx_pd_size[MSIZE] = {
345 asize(FileMenu), asize(DispMenu), asize(HelpMenu)
348 static const char *MenuTitle[MSIZE] = {
349 "File", "Display", "Help"
352 void init_gmx(t_x11 *x11, char *program, int nfile, t_filenm fnm[],
353 const output_env_t oenv)
359 int natom, natom_trx;
370 ePBC = read_tpx_top(ftp2fn(efTPX, nfile, fnm),
371 NULL, box, &natom, NULL, NULL, NULL, &top);
373 read_first_frame(oenv, &status, ftp2fn(efTRX, nfile, fnm), &fr, TRX_DONT_SKIP);
375 natom_trx = fr.natoms;
377 /* Creates a simple window */
378 w0 = DisplayWidth(x11->disp, x11->screen)-132;
379 h0 = DisplayHeight(x11->disp, x11->screen)-140;
381 InitWin(gmx->wd, 0, 0, w0, h0, 3, quote);
382 gmx->wd->self = XCreateSimpleWindow(x11->disp, x11->root,
383 gmx->wd->x, gmx->wd->y,
384 gmx->wd->width, gmx->wd->height,
385 gmx->wd->bwidth, WHITE, BLACK);
386 pm = XCreatePixmapFromBitmapData(x11->disp, x11->root,
387 (char *)gromacs_bits, gromacs_width,
390 hints.flags = PMinSize;
391 hints.min_width = 2*EWIDTH+40;
392 hints.min_height = EHEIGHT+LDHEIGHT+LEGHEIGHT+40;
393 XSetStandardProperties(x11->disp, gmx->wd->self, gmx->wd->text, program,
394 pm, NULL, 0, &hints);
396 x11->RegisterCallback(x11, gmx->wd->self, x11->root, MainCallBack, gmx);
397 x11->SetInputMask(x11, gmx->wd->self,
398 ButtonPressMask | ButtonReleaseMask |
399 OwnerGrabButtonMask | ExposureMask |
400 StructureNotifyMask);
402 /* The order of creating windows is important here! */
404 gmx->man = init_man(x11, gmx->wd->self, 0, 0, 1, 1, WHITE, BLACK, ePBC, box, oenv);
405 gmx->logo = init_logo(x11, gmx->wd->self, FALSE);
407 /* Now put all windows in the proper place */
408 move_gmx(x11, gmx, w0, h0, FALSE);
410 XMapWindow(x11->disp, gmx->wd->self);
411 map_man(x11, gmx->man);
414 gmx->pd = init_pd(x11, gmx->wd->self, gmx->wd->width,
415 XTextHeight(x11->font), x11->fg, x11->bg,
416 MSIZE, gmx_pd_size, gmx_pd, MenuTitle);
418 /* Dialogs & Filters */
420 gmx->filter = init_filter(&(top.atoms), ftp2fn_null(efNDX, nfile, fnm),
425 /* Now do file shit */
426 set_file(x11, gmx->man, ftp2fn(efTRX, nfile, fnm), ftp2fn(efTPX, nfile, fnm));
428 /*show_logo(x11,gmx->logo);*/
430 ShowDlg(gmx->dlgs[edFilter]);