src/ngmx/ngmx.c

   1 /*
   2  *
   3  *                This source code is part of
   4  *
   5  *                 G   R   O   M   A   C   S
   6  *
   7  *          GROningen MAchine for Chemical Simulations
   8  *
   9  *                        VERSION 3.2.0
  10  * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
  11  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  12  * Copyright (c) 2001-2004, The GROMACS development team,
  13  * check out http://www.gromacs.org for more information.
  14
  15  * This program is free software; you can redistribute it and/or
  16  * modify it under the terms of the GNU General Public License
  17  * as published by the Free Software Foundation; either version 2
  18  * of the License, or (at your option) any later version.
  19  *
  20  * If you want to redistribute modifications, please consider that
  21  * scientific software is very special. Version control is crucial -
  22  * bugs must be traceable. We will be happy to consider code for
  23  * inclusion in the official distribution, but derived work must not
  24  * be called official GROMACS. Details are found in the README & COPYING
  25  * files - if they are missing, get the official version at www.gromacs.org.
  26  *
  27  * To help us fund GROMACS development, we humbly ask that you cite
  28  * the papers on the package - you can find them in the top README file.
  29  *
  30  * For more info, check our website at http://www.gromacs.org
  31  *
  32  * And Hey:
  33  * Gyas ROwers Mature At Cryogenic Speed
  34  */
  35 #ifdef HAVE_CONFIG_H
  36 #include <config.h>
  37 #endif
  38
  39 #include <ctype.h>
  40 #include <string.h>
  41
  42 #include "sysstuff.h"
  43 #include "macros.h"
  44 #include "smalloc.h"
  45 #include "gmx_fatal.h"
  46 #include "typedefs.h"
  47 #include "string2.h"
  48 #include "statutil.h"
  49 #include "Xstuff.h"
  50 #include "gromacs.bm"
  51 #include "copyrite.h"
  52 #include "confio.h"
  53 #include "dialogs.h"
  54 #include "writeps.h"
  55 #include "molps.h"
  56 #include "nmol.h"
  57 #include "tpxio.h"
  58
  59 /* Forward declarations: I Don't want all that init shit here */
  60 void init_gmx(t_x11 *x11,char *program,int nfile,t_filenm fnm[],
  61               const output_env_t oenv);
  62
  63 int EventSignaller(t_manager *man);
  64
  65 static void dump_xw(char *dispname,Window w,char *fn)
  66 {
  67   char comm[256];
  68   int  rc;
  69
  70   sprintf(comm,"xwd -id %d -display %s > %s",(int)w,dispname,fn);
  71
  72 #ifdef GMX_NO_SYSTEM
  73   printf("Warning-- No calls to system(3) supported on this platform.");
  74   printf("Warning-- Skipping execution of 'system(\"%s\")'.", buf);
  75 #else
  76   rc=system(comm);
  77 #endif
  78 }
  79
  80 static void dump_it(t_manager *man)
  81 {
  82   t_psdata ps;
  83
  84   ps=ps_open("ngmx.ps",0,0,man->molw->wd.width,man->molw->wd.height);
  85   ps_draw_mol(ps,man);
  86   ps_close(ps);
  87 }
  88
  89 static void done_gmx(t_x11 *x11,t_gmx *gmx)
  90 {
  91   done_logo(x11,gmx->logo);
  92   done_pd(x11,gmx->pd);
  93   done_man(x11,gmx->man);
  94   done_dlgs(gmx);
  95   x11->UnRegisterCallback(x11,gmx->wd->self);
  96 }
  97
  98 static void move_gmx(t_x11 *x11,t_gmx *gmx,int width,int height,
  99                      gmx_bool bSizePD)
 100 {
 101   int y0,wl,hl;
 102 #ifdef DEBUG
 103   fprintf(stderr,"Move gmx %dx%d\n",width,height);
 104 #endif
 105   y0=XTextHeight(x11->font);
 106   /* Resize PD-Menu */
 107   if (bSizePD)
 108     XResizeWindow(x11->disp,gmx->pd->wd.self,width,y0);
 109
 110   XMoveWindow(x11->disp,gmx->man->wd.self,0,y0+1);
 111   XResizeWindow(x11->disp,gmx->man->wd.self,width,height-y0-1);
 112
 113   wl=gmx->logo->wd.width;
 114   hl=gmx->logo->wd.height;
 115   XMoveWindow(x11->disp,gmx->logo->wd.self,(width-wl)/2,(height-y0-hl)/2);
 116 }
 117
 118 static gmx_bool HandleClient(t_x11 *x11,int ID,t_gmx *gmx)
 119 {
 120   t_pulldown *pd;
 121
 122   pd=gmx->pd;
 123
 124   switch(ID) {
 125     /* File Menu */
 126   case IDDUMPWIN:
 127     write_gmx(x11,gmx,IDDODUMP);
 128     break;
 129   case IDDODUMP:
 130     if (gmx->man->bAnimate)
 131       hide_but(x11,gmx->man->vbox);
 132     dump_it(gmx->man);
 133     if (gmx->man->bAnimate)
 134       show_but(x11,gmx->man->vbox);
 135     break;
 136   case IDCLOSE:
 137   case IDIMPORT:
 138   case IDEXPORT:
 139     ShowDlg(gmx->dlgs[edExport]);
 140     break;
 141   case IDDOEXPORT:
 142     write_sto_conf(gmx->confout,*gmx->man->top.name,
 143                    &(gmx->man->top.atoms),
 144                    gmx->man->x,NULL,gmx->man->molw->ePBC,gmx->man->box);
 145     break;
 146   case IDQUIT:
 147     show_mb(gmx,emQuit);
 148     break;
 149   case IDTERM:
 150     done_gmx(x11,gmx);
 151     return TRUE;
 152
 153     /* Edit Menu */
 154   case IDEDITTOP:
 155     edit_file("topol.gmx");
 156     break;
 157   case IDEDITCOORDS:
 158     edit_file("confin.gmx");
 159     break;
 160   case IDEDITPARAMS:
 161     edit_file("mdparin.gmx");
 162     break;
 163
 164     /* Display Menu */
 165   case IDFILTER:
 166     if (gmx->filter)
 167       ShowDlg(gmx->dlgs[edFilter]);
 168     break;
 169   case IDDOFILTER:
 170     do_filter(x11,gmx->man,gmx->filter);
 171     break;
 172   case IDANIMATE:
 173     check_pd_item(pd,IDANIMATE,toggle_animate(x11,gmx->man));
 174     break;
 175   case IDLABELSOFF:
 176     no_labels(x11,gmx->man);
 177     break;
 178   case IDRESETVIEW:
 179     reset_view(gmx->man->view);
 180     ExposeWin(x11->disp,gmx->man->molw->wd.self);
 181     break;
 182   case IDPHOTO:
 183     show_mb(gmx,emNotImplemented);
 184     break;
 185   case IDBONDOPTS:
 186     ShowDlg(gmx->dlgs[edBonds]);
 187     break;
 188   case IDTHIN:
 189     set_bond_type(x11,gmx->man->molw,eBThin);
 190     break;
 191   case IDFAT:
 192     set_bond_type(x11,gmx->man->molw,eBFat);
 193     break;
 194   case IDVERYFAT:
 195     set_bond_type(x11,gmx->man->molw,eBVeryFat);
 196     break;
 197   case IDBALLS:
 198     set_bond_type(x11,gmx->man->molw,eBSpheres);
 199     break;
 200   case IDNOBOX:
 201     set_box_type(x11,gmx->man->molw,esbNone);
 202     break;
 203   case IDRECTBOX:
 204     set_box_type(x11,gmx->man->molw,esbRect);
 205     break;
 206   case IDTRIBOX:
 207     set_box_type(x11,gmx->man->molw,esbTri);
 208     break;
 209   case IDTOBOX:
 210     set_box_type(x11,gmx->man->molw,esbTrunc);
 211     break;
 212
 213     /* Analysis Menu */
 214   case IDBOND:
 215   case IDANGLE:
 216   case IDDIH:
 217   case IDRMS:
 218   case IDRDF:
 219   case IDENERGIES:
 220   case IDCORR:
 221     show_mb(gmx,emNotImplemented);
 222     break;
 223
 224     /* Help Menu */
 225   case IDHELP:
 226     show_mb(gmx,emHelp);
 227     break;
 228   case IDABOUT:
 229     show_logo(x11,gmx->logo);
 230     break;
 231
 232   default:
 233     break;
 234   }
 235   return FALSE;
 236 }
 237
 238 static gmx_bool MainCallBack(t_x11 *x11,XEvent *event, Window w, void *data)
 239 {
 240   t_gmx *gmx;
 241   int   nsel,width,height;
 242   gmx_bool  result;
 243
 244   result = FALSE;
 245   gmx=(t_gmx *)data;
 246   switch(event->type) {
 247   case ButtonRelease:
 248     hide_pd(x11,gmx->pd);
 249     break;
 250   case ConfigureNotify:
 251     width=event->xconfigure.width;
 252     height=event->xconfigure.height;
 253     if ((width!=gmx->wd->width) || (height!=gmx->wd->height))
 254       move_gmx(x11,gmx,width,height,TRUE);
 255     break;
 256   case ClientMessage:
 257     hide_pd(x11,gmx->pd);
 258     nsel=event->xclient.data.l[0];
 259     result = HandleClient(x11,nsel,gmx);
 260     break;
 261   default:
 262     break;
 263   }
 264   return result;
 265 }
 266
 267 int main(int argc, char *argv[])
 268 {
 269   const char *desc[] = {
 270     "[TT]ngmx[tt] is the GROMACS trajectory viewer. This program reads a",
 271     "trajectory file, a run input file and an index file and plots a",
 272     "3D structure of your molecule on your standard X Window",
 273     "screen. No need for a high end graphics workstation, it even",
 274     "works on Monochrome screens.[PAR]",
 275     "The following features have been implemented:",
 276     "3D view, rotation, translation and scaling of your molecule(s),",
 277     "labels on atoms, animation of trajectories,",
 278     "hardcopy in PostScript format, user defined atom-filters",
 279     "runs on MIT-X (real X), open windows and motif,",
 280     "user friendly menus, option to remove periodicity, option to",
 281     "show computational box.[PAR]",
 282     "Some of the more common X command line options can be used: ",
 283     "[TT]-bg[tt], [TT]-fg[tt] change colors, [TT]-font fontname[tt] changes the font."
 284   };
 285   const char *bugs[] = {
 286     "Balls option does not work",
 287     "Some times dumps core without a good reason"
 288   };
 289
 290   output_env_t oenv;
 291   t_x11 *x11;
 292   t_filenm fnm[] = {
 293     { efTRX, "-f", NULL, ffREAD },
 294     { efTPX, NULL, NULL, ffREAD },
 295     { efNDX, NULL, NULL, ffOPTRD }
 296   };
 297 #define NFILE asize(fnm)
 298
 299   CopyRight(stdout,argv[0]);
 300   parse_common_args(&argc,argv,PCA_CAN_TIME,NFILE,fnm,
 301                     0,NULL,asize(desc),desc,asize(bugs),bugs,&oenv);
 302
 303   if ((x11=GetX11(&argc,argv))==NULL) {
 304     fprintf(stderr,"Can't connect to X Server.\n"
 305             "Check your DISPLAY environment variable\n");
 306     exit(1);
 307   }
 308   init_gmx(x11,argv[0],NFILE,fnm,oenv);
 309
 310   x11->MainLoop(x11);
 311   x11->CleanUp(x11);
 312
 313   thanx(stderr);
 314
 315   return 0;
 316 }
 317
 318 static t_mentry FileMenu[] = {
 319   { 0,  IDEXPORT,       FALSE,  "Export..." },
 320   { 0,  IDDUMPWIN,      FALSE,  "Print"     },
 321   { 0,  IDQUIT,         FALSE,  "Quit"      }
 322 };
 323
 324 static t_mentry DispMenu[] = {
 325   { 0,  IDFILTER,       FALSE,  "Filter..." },
 326   { 0,  IDANIMATE,      FALSE,  "Animate"   },
 327   { 0,  IDLABELSOFF,    FALSE,  "Labels Off"},
 328   { 0,  IDRESETVIEW,    FALSE,  "Reset View"},
 329   { 0,  IDBONDOPTS,     FALSE,  "Options..."}
 330 };
 331
 332 static t_mentry HelpMenu[] = {
 333   { 0,  IDHELP,         FALSE,  "Help"             },
 334   { 0,  IDABOUT,        FALSE,  "About Gromacs..." }
 335 };
 336
 337 static t_mentry *gmx_pd[] = { FileMenu, DispMenu, HelpMenu };
 338
 339 #define MSIZE asize(gmx_pd)
 340
 341 static int gmx_pd_size[MSIZE] = {
 342   asize(FileMenu), asize(DispMenu), asize(HelpMenu)
 343 };
 344
 345 static const char *MenuTitle[MSIZE] = {
 346   "File", "Display", "Help"
 347 };
 348
 349 void init_gmx(t_x11 *x11,char *program,int nfile,t_filenm fnm[],
 350               const output_env_t oenv)
 351 {
 352   Pixmap               pm;
 353   t_gmx                *gmx;
 354   XSizeHints           hints;
 355   int                  w0,h0;
 356   int                  natom,nre,natom_trx;
 357   t_topology           top;
 358   int                  ePBC;
 359   matrix               box;
 360   t_trxframe           fr;
 361   t_trxstatus          *status;
 362   char                 quote[256];
 363
 364   snew(gmx,1);
 365   snew(gmx->wd,1);
 366
 367   ePBC = read_tpx_top(ftp2fn(efTPX,nfile,fnm),
 368                       NULL,box,&natom,NULL,NULL,NULL,&top);
 369
 370   read_first_frame(oenv,&status,ftp2fn(efTRX,nfile,fnm),&fr,TRX_DONT_SKIP);
 371   close_trx(status);
 372   natom_trx = fr.natoms;
 373
 374   /* Creates a simple window */
 375   w0=DisplayWidth(x11->disp,x11->screen)-132;
 376   h0=DisplayHeight(x11->disp,x11->screen)-140;
 377   bromacs(quote,255);
 378   InitWin(gmx->wd,0,0,w0,h0,3,quote);
 379   gmx->wd->self=XCreateSimpleWindow(x11->disp,x11->root,
 380                                     gmx->wd->x, gmx->wd->y,
 381                                     gmx->wd->width,gmx->wd->height,
 382                                     gmx->wd->bwidth,WHITE,BLACK);
 383   pm=XCreatePixmapFromBitmapData(x11->disp,x11->root,
 384                                  (char *)gromacs_bits,gromacs_width,
 385                                  gromacs_height,
 386                                  WHITE,BLACK,1);
 387   hints.flags=PMinSize;
 388   hints.min_width=2*EWIDTH+40;
 389   hints.min_height=EHEIGHT+LDHEIGHT+LEGHEIGHT+40;
 390   XSetStandardProperties(x11->disp,gmx->wd->self,gmx->wd->text,program,
 391                          pm,NULL,0,&hints);
 392
 393   x11->RegisterCallback(x11,gmx->wd->self,x11->root,MainCallBack,gmx);
 394   x11->SetInputMask(x11,gmx->wd->self,
 395                     ButtonPressMask     | ButtonReleaseMask |
 396                     OwnerGrabButtonMask | ExposureMask      |
 397                     StructureNotifyMask);
 398
 399   /* The order of creating windows is important here! */
 400   /* Manager */
 401   gmx->man  = init_man(x11,gmx->wd->self,0,0,1,1,WHITE,BLACK,ePBC,box,oenv);
 402   gmx->logo = init_logo(x11,gmx->wd->self,FALSE);
 403
 404   /* Now put all windows in the proper place */
 405   move_gmx(x11,gmx,w0,h0,FALSE);
 406
 407   XMapWindow(x11->disp,gmx->wd->self);
 408   map_man(x11,gmx->man);
 409
 410   /* Pull Down menu */
 411   gmx->pd=init_pd(x11,gmx->wd->self,gmx->wd->width,
 412                   XTextHeight(x11->font),x11->fg,x11->bg,
 413                   MSIZE,gmx_pd_size,gmx_pd,MenuTitle);
 414
 415   /* Dialogs & Filters */
 416
 417   gmx->filter=init_filter(&(top.atoms),ftp2fn_null(efNDX,nfile,fnm),
 418                           natom_trx);
 419
 420   init_dlgs(x11,gmx);
 421
 422   /* Now do file shit */
 423   set_file(x11,gmx->man,ftp2fn(efTRX,nfile,fnm),ftp2fn(efTPX,nfile,fnm));
 424
 425   /*show_logo(x11,gmx->logo);*/
 426
 427   ShowDlg(gmx->dlgs[edFilter]);
 428 }
 429