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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
dump_it(t_manager * man)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
done_gmx(t_x11 * x11,t_gmx * gmx)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
move_gmx(t_x11 * x11,t_gmx * gmx,int width,int height,bool bSizePD)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
HandleClient(t_x11 * x11,int ID,t_gmx * gmx)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
MainCallBack(t_x11 * x11,XEvent * event,Window,void * data)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
init_gmx(t_x11 * x11,char * program,int nfile,t_filenm fnm[],gmx_output_env_t * oenv)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
gmx_view(int argc,char * argv[])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 }
355