src/ngmx/ngmx.c

   1 /*
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   3  *
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   5  * Copyright (c) 2001-2004, The GROMACS development team,
   6  * check out http://www.gromacs.org for more information.
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   8  * David van der Spoel, Berk Hess, Erik Lindahl, and including many
   9  * others, as listed in the AUTHORS file in the top-level source
  10  * directory and at http://www.gromacs.org.
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  38 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <ctype.h>
  43 #include <string.h>
  44
  45 #include "sysstuff.h"
  46 #include "macros.h"
  47 #include "smalloc.h"
  48 #include "gmx_fatal.h"
  49 #include "typedefs.h"
  50 #include "string2.h"
  51 #include "statutil.h"
  52 #include "Xstuff.h"
  53 #include "gromacs.bm"
  54 #include "copyrite.h"
  55 #include "confio.h"
  56 #include "dialogs.h"
  57 #include "writeps.h"
  58 #include "molps.h"
  59 #include "nmol.h"
  60 #include "tpxio.h"
  61
  62 /* Forward declarations: I Don't want all that init shit here */
  63 void init_gmx(t_x11 *x11,char *program,int nfile,t_filenm fnm[],
  64               const output_env_t oenv);
  65
  66 static void dump_xw(char *dispname,Window w,char *fn)
  67 {
  68   char comm[256];
  69   int  rc;
  70
  71   sprintf(comm,"xwd -id %d -display %s > %s",(int)w,dispname,fn);
  72
  73 #ifdef GMX_NO_SYSTEM
  74   printf("Warning-- No calls to system(3) supported on this platform.");
  75   printf("Warning-- Skipping execution of 'system(\"%s\")'.", buf);
  76 #else
  77   rc=system(comm);
  78 #endif
  79 }
  80
  81 static void dump_it(t_manager *man)
  82 {
  83   t_psdata ps;
  84
  85   ps=ps_open("ngmx.ps",0,0,man->molw->wd.width,man->molw->wd.height);
  86   ps_draw_mol(ps,man);
  87   ps_close(ps);
  88 }
  89
  90 static void done_gmx(t_x11 *x11,t_gmx *gmx)
  91 {
  92   done_logo(x11,gmx->logo);
  93   done_pd(x11,gmx->pd);
  94   done_man(x11,gmx->man);
  95   done_dlgs(gmx);
  96   x11->UnRegisterCallback(x11,gmx->wd->self);
  97 }
  98
  99 static void move_gmx(t_x11 *x11,t_gmx *gmx,int width,int height,
 100                      gmx_bool bSizePD)
 101 {
 102   int y0,wl,hl;
 103 #ifdef DEBUG
 104   fprintf(stderr,"Move gmx %dx%d\n",width,height);
 105 #endif
 106   y0=XTextHeight(x11->font);
 107   /* Resize PD-Menu */
 108   if (bSizePD)
 109     XResizeWindow(x11->disp,gmx->pd->wd.self,width,y0);
 110
 111   XMoveWindow(x11->disp,gmx->man->wd.self,0,y0+1);
 112   XResizeWindow(x11->disp,gmx->man->wd.self,width,height-y0-1);
 113
 114   wl=gmx->logo->wd.width;
 115   hl=gmx->logo->wd.height;
 116   XMoveWindow(x11->disp,gmx->logo->wd.self,(width-wl)/2,(height-y0-hl)/2);
 117 }
 118
 119 static gmx_bool HandleClient(t_x11 *x11,int ID,t_gmx *gmx)
 120 {
 121   t_pulldown *pd;
 122
 123   pd=gmx->pd;
 124
 125   switch(ID) {
 126     /* File Menu */
 127   case IDDUMPWIN:
 128     write_gmx(x11,gmx,IDDODUMP);
 129     break;
 130   case IDDODUMP:
 131     if (gmx->man->bAnimate)
 132       hide_but(x11,gmx->man->vbox);
 133     dump_it(gmx->man);
 134     if (gmx->man->bAnimate)
 135       show_but(x11,gmx->man->vbox);
 136     break;
 137   case IDCLOSE:
 138   case IDIMPORT:
 139   case IDEXPORT:
 140     ShowDlg(gmx->dlgs[edExport]);
 141     break;
 142   case IDDOEXPORT:
 143     write_sto_conf(gmx->confout,*gmx->man->top.name,
 144                    &(gmx->man->top.atoms),
 145                    gmx->man->x,NULL,gmx->man->molw->ePBC,gmx->man->box);
 146     break;
 147   case IDQUIT:
 148     show_mb(gmx,emQuit);
 149     break;
 150   case IDTERM:
 151     done_gmx(x11,gmx);
 152     return TRUE;
 153
 154     /* Edit Menu */
 155   case IDEDITTOP:
 156     edit_file("topol.gmx");
 157     break;
 158   case IDEDITCOORDS:
 159     edit_file("confin.gmx");
 160     break;
 161   case IDEDITPARAMS:
 162     edit_file("mdparin.gmx");
 163     break;
 164
 165     /* Display Menu */
 166   case IDFILTER:
 167     if (gmx->filter)
 168       ShowDlg(gmx->dlgs[edFilter]);
 169     break;
 170   case IDDOFILTER:
 171     do_filter(x11,gmx->man,gmx->filter);
 172     break;
 173   case IDANIMATE:
 174     check_pd_item(pd,IDANIMATE,toggle_animate(x11,gmx->man));
 175     break;
 176   case IDLABELSOFF:
 177     no_labels(x11,gmx->man);
 178     break;
 179   case IDRESETVIEW:
 180     reset_view(gmx->man->view);
 181     ExposeWin(x11->disp,gmx->man->molw->wd.self);
 182     break;
 183   case IDPHOTO:
 184     show_mb(gmx,emNotImplemented);
 185     break;
 186   case IDBONDOPTS:
 187     ShowDlg(gmx->dlgs[edBonds]);
 188     break;
 189   case IDTHIN:
 190     set_bond_type(x11,gmx->man->molw,eBThin);
 191     break;
 192   case IDFAT:
 193     set_bond_type(x11,gmx->man->molw,eBFat);
 194     break;
 195   case IDVERYFAT:
 196     set_bond_type(x11,gmx->man->molw,eBVeryFat);
 197     break;
 198   case IDBALLS:
 199     set_bond_type(x11,gmx->man->molw,eBSpheres);
 200     break;
 201   case IDNOBOX:
 202     set_box_type(x11,gmx->man->molw,esbNone);
 203     break;
 204   case IDRECTBOX:
 205     set_box_type(x11,gmx->man->molw,esbRect);
 206     break;
 207   case IDTRIBOX:
 208     set_box_type(x11,gmx->man->molw,esbTri);
 209     break;
 210   case IDTOBOX:
 211     set_box_type(x11,gmx->man->molw,esbTrunc);
 212     break;
 213
 214     /* Analysis Menu */
 215   case IDBOND:
 216   case IDANGLE:
 217   case IDDIH:
 218   case IDRMS:
 219   case IDRDF:
 220   case IDENERGIES:
 221   case IDCORR:
 222     show_mb(gmx,emNotImplemented);
 223     break;
 224
 225     /* Help Menu */
 226   case IDHELP:
 227     show_mb(gmx,emHelp);
 228     break;
 229   case IDABOUT:
 230     show_logo(x11,gmx->logo);
 231     break;
 232
 233   default:
 234     break;
 235   }
 236   return FALSE;
 237 }
 238
 239 static gmx_bool MainCallBack(t_x11 *x11,XEvent *event, Window w, void *data)
 240 {
 241   t_gmx *gmx;
 242   int   nsel,width,height;
 243   gmx_bool  result;
 244
 245   result = FALSE;
 246   gmx=(t_gmx *)data;
 247   switch(event->type) {
 248   case ButtonRelease:
 249     hide_pd(x11,gmx->pd);
 250     break;
 251   case ConfigureNotify:
 252     width=event->xconfigure.width;
 253     height=event->xconfigure.height;
 254     if ((width!=gmx->wd->width) || (height!=gmx->wd->height))
 255       move_gmx(x11,gmx,width,height,TRUE);
 256     break;
 257   case ClientMessage:
 258     hide_pd(x11,gmx->pd);
 259     nsel=event->xclient.data.l[0];
 260     result = HandleClient(x11,nsel,gmx);
 261     break;
 262   default:
 263     break;
 264   }
 265   return result;
 266 }
 267
 268 int main(int argc, char *argv[])
 269 {
 270   const char *desc[] = {
 271     "[TT]ngmx[tt] is the GROMACS trajectory viewer. This program reads a",
 272     "trajectory file, a run input file and an index file and plots a",
 273     "3D structure of your molecule on your standard X Window",
 274     "screen. No need for a high end graphics workstation, it even",
 275     "works on Monochrome screens.[PAR]",
 276     "The following features have been implemented:",
 277     "3D view, rotation, translation and scaling of your molecule(s),",
 278     "labels on atoms, animation of trajectories,",
 279     "hardcopy in PostScript format, user defined atom-filters",
 280     "runs on MIT-X (real X), open windows and motif,",
 281     "user friendly menus, option to remove periodicity, option to",
 282     "show computational box.[PAR]",
 283     "Some of the more common X command line options can be used: ",
 284     "[TT]-bg[tt], [TT]-fg[tt] change colors, [TT]-font fontname[tt] changes the font."
 285   };
 286   const char *bugs[] = {
 287     "Balls option does not work",
 288     "Some times dumps core without a good reason"
 289   };
 290
 291   output_env_t oenv;
 292   t_x11 *x11;
 293   t_filenm fnm[] = {
 294     { efTRX, "-f", NULL, ffREAD },
 295     { efTPX, NULL, NULL, ffREAD },
 296     { efNDX, NULL, NULL, ffOPTRD }
 297   };
 298 #define NFILE asize(fnm)
 299
 300   CopyRight(stderr,argv[0]);
 301   parse_common_args(&argc,argv,PCA_CAN_TIME,NFILE,fnm,
 302                     0,NULL,asize(desc),desc,asize(bugs),bugs,&oenv);
 303
 304   if ((x11=GetX11(&argc,argv))==NULL) {
 305     fprintf(stderr,"Can't connect to X Server.\n"
 306             "Check your DISPLAY environment variable\n");
 307     exit(1);
 308   }
 309   init_gmx(x11,argv[0],NFILE,fnm,oenv);
 310
 311   x11->MainLoop(x11);
 312   x11->CleanUp(x11);
 313
 314   thanx(stderr);
 315
 316   return 0;
 317 }
 318
 319 static t_mentry FileMenu[] = {
 320   { 0,  IDEXPORT,       FALSE,  "Export..." },
 321   { 0,  IDDUMPWIN,      FALSE,  "Print"     },
 322   { 0,  IDQUIT,         FALSE,  "Quit"      }
 323 };
 324
 325 static t_mentry DispMenu[] = {
 326   { 0,  IDFILTER,       FALSE,  "Filter..." },
 327   { 0,  IDANIMATE,      FALSE,  "Animate"   },
 328   { 0,  IDLABELSOFF,    FALSE,  "Labels Off"},
 329   { 0,  IDRESETVIEW,    FALSE,  "Reset View"},
 330   { 0,  IDBONDOPTS,     FALSE,  "Options..."}
 331 };
 332
 333 static t_mentry HelpMenu[] = {
 334   { 0,  IDHELP,         FALSE,  "Help"             },
 335   { 0,  IDABOUT,        FALSE,  "About Gromacs..." }
 336 };
 337
 338 static t_mentry *gmx_pd[] = { FileMenu, DispMenu, HelpMenu };
 339
 340 #define MSIZE asize(gmx_pd)
 341
 342 static int gmx_pd_size[MSIZE] = {
 343   asize(FileMenu), asize(DispMenu), asize(HelpMenu)
 344 };
 345
 346 static const char *MenuTitle[MSIZE] = {
 347   "File", "Display", "Help"
 348 };
 349
 350 void init_gmx(t_x11 *x11,char *program,int nfile,t_filenm fnm[],
 351               const output_env_t oenv)
 352 {
 353   Pixmap               pm;
 354   t_gmx                *gmx;
 355   XSizeHints           hints;
 356   int                  w0,h0;
 357   int                  natom,nre,natom_trx;
 358   t_topology           top;
 359   int                  ePBC;
 360   matrix               box;
 361   t_trxframe           fr;
 362   t_trxstatus          *status;
 363   char                 quote[256];
 364
 365   snew(gmx,1);
 366   snew(gmx->wd,1);
 367
 368   ePBC = read_tpx_top(ftp2fn(efTPX,nfile,fnm),
 369                       NULL,box,&natom,NULL,NULL,NULL,&top);
 370
 371   read_first_frame(oenv,&status,ftp2fn(efTRX,nfile,fnm),&fr,TRX_DONT_SKIP);
 372   close_trx(status);
 373   natom_trx = fr.natoms;
 374
 375   /* Creates a simple window */
 376   w0=DisplayWidth(x11->disp,x11->screen)-132;
 377   h0=DisplayHeight(x11->disp,x11->screen)-140;
 378   bromacs(quote,255);
 379   InitWin(gmx->wd,0,0,w0,h0,3,quote);
 380   gmx->wd->self=XCreateSimpleWindow(x11->disp,x11->root,
 381                                     gmx->wd->x, gmx->wd->y,
 382                                     gmx->wd->width,gmx->wd->height,
 383                                     gmx->wd->bwidth,WHITE,BLACK);
 384   pm=XCreatePixmapFromBitmapData(x11->disp,x11->root,
 385                                  (char *)gromacs_bits,gromacs_width,
 386                                  gromacs_height,
 387                                  WHITE,BLACK,1);
 388   hints.flags=PMinSize;
 389   hints.min_width=2*EWIDTH+40;
 390   hints.min_height=EHEIGHT+LDHEIGHT+LEGHEIGHT+40;
 391   XSetStandardProperties(x11->disp,gmx->wd->self,gmx->wd->text,program,
 392                          pm,NULL,0,&hints);
 393
 394   x11->RegisterCallback(x11,gmx->wd->self,x11->root,MainCallBack,gmx);
 395   x11->SetInputMask(x11,gmx->wd->self,
 396                     ButtonPressMask     | ButtonReleaseMask |
 397                     OwnerGrabButtonMask | ExposureMask      |
 398                     StructureNotifyMask);
 399
 400   /* The order of creating windows is important here! */
 401   /* Manager */
 402   gmx->man  = init_man(x11,gmx->wd->self,0,0,1,1,WHITE,BLACK,ePBC,box,oenv);
 403   gmx->logo = init_logo(x11,gmx->wd->self,FALSE);
 404
 405   /* Now put all windows in the proper place */
 406   move_gmx(x11,gmx,w0,h0,FALSE);
 407
 408   XMapWindow(x11->disp,gmx->wd->self);
 409   map_man(x11,gmx->man);
 410
 411   /* Pull Down menu */
 412   gmx->pd=init_pd(x11,gmx->wd->self,gmx->wd->width,
 413                   XTextHeight(x11->font),x11->fg,x11->bg,
 414                   MSIZE,gmx_pd_size,gmx_pd,MenuTitle);
 415
 416   /* Dialogs & Filters */
 417
 418   gmx->filter=init_filter(&(top.atoms),ftp2fn_null(efNDX,nfile,fnm),
 419                           natom_trx);
 420
 421   init_dlgs(x11,gmx);
 422
 423   /* Now do file shit */
 424   set_file(x11,gmx->man,ftp2fn(efTRX,nfile,fnm),ftp2fn(efTPX,nfile,fnm));
 425
 426   /*show_logo(x11,gmx->logo);*/
 427
 428   ShowDlg(gmx->dlgs[edFilter]);
 429 }
 430