src/ngmx/ngmx.c

   1 /*
   2  * $Id$
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  *          GROningen MAchine for Chemical Simulations
   9  *
  10  *                        VERSION 3.1
  11  * Copyright (c) 1991-2001, University of Groningen, The Netherlands
  12  * This program is free software; you can redistribute it and/or
  13  * modify it under the terms of the GNU General Public License
  14  * as published by the Free Software Foundation; either version 2
  15  * of the License, or (at your option) any later version.
  16  *
  17  * If you want to redistribute modifications, please consider that
  18  * scientific software is very special. Version control is crucial -
  19  * bugs must be traceable. We will be happy to consider code for
  20  * inclusion in the official distribution, but derived work must not
  21  * be called official GROMACS. Details are found in the README & COPYING
  22  * files - if they are missing, get the official version at www.gromacs.org.
  23  *
  24  * To help us fund GROMACS development, we humbly ask that you cite
  25  * the papers on the package - you can find them in the top README file.
  26  *
  27  * For more info, check our website at http://www.gromacs.org
  28  *
  29  * And Hey:
  30  * Glycine aRginine prOline Methionine Alanine Cystine Serine
  31  */
  32
  33 #include <ctype.h>
  34 #include <string.h>
  35
  36 #include "sysstuff.h"
  37 #include "macros.h"
  38 #include "smalloc.h"
  39 #include "fatal.h"
  40 #include "typedefs.h"
  41 #include "string2.h"
  42 #include "statutil.h"
  43 #include "Xstuff.h"
  44 #include "gromacs.bm"
  45 #include "copyrite.h"
  46 #include "confio.h"
  47 #include "dialogs.h"
  48 #include "writeps.h"
  49 #include "molps.h"
  50 #include "nmol.h"
  51 #include "tpxio.h"
  52
  53 /* Forward declarations: I Don't want all that init shit here */
  54 void init_gmx(t_x11 *x11,char *program,int nfile,t_filenm fnm[]);
  55
  56 int EventSignaller(t_manager *man);
  57
  58 static void dump_xw(char *dispname,Window w,char *fn)
  59 {
  60   char comm[256];
  61
  62   sprintf(comm,"xwd -id %d -display %s > %s",(int)w,dispname,fn);
  63   system(comm);
  64 }
  65
  66 static void dump_it(t_manager *man)
  67 {
  68   t_psdata ps;
  69
  70   ps=ps_open("ngmx.ps",0,0,man->molw->wd.width,man->molw->wd.height);
  71   ps_draw_mol(ps,man);
  72   ps_close(ps);
  73 }
  74
  75 static void done_gmx(t_x11 *x11,t_gmx *gmx)
  76 {
  77   done_logo(x11,gmx->logo);
  78   done_pd(x11,gmx->pd);
  79   done_man(x11,gmx->man);
  80   done_dlgs(gmx);
  81   x11->UnRegisterCallback(x11,gmx->wd->self);
  82 }
  83
  84 static void move_gmx(t_x11 *x11,t_gmx *gmx,int width,int height,
  85                      bool bSizePD)
  86 {
  87   int y0,wl,hl;
  88 #ifdef DEBUG
  89   fprintf(stderr,"Move gmx %dx%d\n",width,height);
  90 #endif
  91   y0=XTextHeight(x11->font);
  92   /* Resize PD-Menu */
  93   if (bSizePD)
  94     XResizeWindow(x11->disp,gmx->pd->wd.self,width,y0);
  95
  96   XMoveWindow(x11->disp,gmx->man->wd.self,0,y0+1);
  97   XResizeWindow(x11->disp,gmx->man->wd.self,width,height-y0-1);
  98
  99   wl=gmx->logo->wd.width;
 100   hl=gmx->logo->wd.height;
 101   XMoveWindow(x11->disp,gmx->logo->wd.self,(width-wl)/2,(height-y0-hl)/2);
 102 }
 103
 104 static bool HandleClient(t_x11 *x11,int ID,t_gmx *gmx)
 105 {
 106   t_pulldown *pd;
 107
 108   pd=gmx->pd;
 109
 110   switch(ID) {
 111     /* File Menu */
 112   case IDDUMPWIN:
 113     write_gmx(x11,gmx,IDDODUMP);
 114     break;
 115   case IDDODUMP:
 116     if (gmx->man->bAnimate)
 117       hide_but(x11,gmx->man->vbox);
 118     dump_it(gmx->man);
 119     if (gmx->man->bAnimate)
 120       show_but(x11,gmx->man->vbox);
 121     break;
 122   case IDCLOSE:
 123   case IDIMPORT:
 124   case IDEXPORT:
 125     ShowDlg(gmx->dlgs[edExport]);
 126     break;
 127   case IDDOEXPORT:
 128     write_sto_conf(gmx->confout,*gmx->man->top.name,
 129                    &(gmx->man->top.atoms),
 130                    gmx->man->x,NULL,gmx->man->box);
 131     break;
 132   case IDQUIT:
 133     show_mb(gmx,emQuit);
 134     break;
 135   case IDTERM:
 136     done_gmx(x11,gmx);
 137     return TRUE;
 138
 139     /* Edit Menu */
 140   case IDEDITTOP:
 141     edit_file("topol.gmx");
 142     break;
 143   case IDEDITCOORDS:
 144     edit_file("confin.gmx");
 145     break;
 146   case IDEDITPARAMS:
 147     edit_file("mdparin.gmx");
 148     break;
 149
 150     /* Display Menu */
 151   case IDFILTER:
 152     if (gmx->filter)
 153       ShowDlg(gmx->dlgs[edFilter]);
 154     break;
 155   case IDDOFILTER:
 156     do_filter(x11,gmx->man,gmx->filter);
 157     break;
 158   case IDANIMATE:
 159     check_pd_item(pd,IDANIMATE,toggle_animate(x11,gmx->man));
 160     break;
 161   case IDLABELSOFF:
 162     no_labels(x11,gmx->man);
 163     break;
 164   case IDRESETVIEW:
 165     reset_view(gmx->man->view);
 166     ExposeWin(x11->disp,gmx->man->molw->wd.self);
 167     break;
 168   case IDPHOTO:
 169     show_mb(gmx,emNotImplemented);
 170     break;
 171   case IDBONDOPTS:
 172     ShowDlg(gmx->dlgs[edBonds]);
 173     break;
 174   case IDTHIN:
 175     set_bond_type(x11,gmx->man->molw,eBThin);
 176     break;
 177   case IDFAT:
 178     set_bond_type(x11,gmx->man->molw,eBFat);
 179     break;
 180   case IDVERYFAT:
 181     set_bond_type(x11,gmx->man->molw,eBVeryFat);
 182     break;
 183   case IDBALLS:
 184     set_bond_type(x11,gmx->man->molw,eBSpheres);
 185     break;
 186   case IDNOBOX:
 187     set_box_type(x11,gmx->man->molw,esbNone);
 188     break;
 189   case IDRECTBOX:
 190     set_box_type(x11,gmx->man->molw,esbRect);
 191     break;
 192   case IDTRIBOX:
 193     set_box_type(x11,gmx->man->molw,esbTri);
 194     break;
 195   case IDTOBOX:
 196     set_box_type(x11,gmx->man->molw,esbTrunc);
 197     break;
 198
 199     /* Analysis Menu */
 200   case IDBOND:
 201   case IDANGLE:
 202   case IDDIH:
 203   case IDRMS:
 204   case IDRDF:
 205   case IDENERGIES:
 206   case IDCORR:
 207     show_mb(gmx,emNotImplemented);
 208     break;
 209
 210     /* Help Menu */
 211   case IDHELP:
 212     show_mb(gmx,emHelp);
 213     break;
 214   case IDABOUT:
 215     show_logo(x11,gmx->logo);
 216     break;
 217
 218   default:
 219     break;
 220   }
 221   return FALSE;
 222 }
 223
 224 static bool MainCallBack(t_x11 *x11,XEvent *event, Window w, void *data)
 225 {
 226   t_gmx *gmx;
 227   int   nsel,width,height;
 228   bool  result;
 229
 230   result = FALSE;
 231   gmx=(t_gmx *)data;
 232   switch(event->type) {
 233   case ButtonRelease:
 234     hide_pd(x11,gmx->pd);
 235     break;
 236   case ConfigureNotify:
 237     width=event->xconfigure.width;
 238     height=event->xconfigure.height;
 239     if ((width!=gmx->wd->width) || (height!=gmx->wd->height))
 240       move_gmx(x11,gmx,width,height,TRUE);
 241     break;
 242   case ClientMessage:
 243     hide_pd(x11,gmx->pd);
 244     nsel=event->xclient.data.l[0];
 245     result = HandleClient(x11,nsel,gmx);
 246     break;
 247   default:
 248     break;
 249   }
 250   return result;
 251 }
 252
 253 int main(int argc, char *argv[])
 254 {
 255   static char *desc[] = {
 256     "ngmx is the Gromacs trajectory viewer. This program reads a",
 257     "trajectory file, a run input file and an index file and plots a",
 258     "3D structure of your molecule on your standard X Window",
 259     "screen. No need for a high end graphics workstation, it even",
 260     "works on Monochrome screens.[PAR]",
 261     "The following features have been implemented:",
 262     "3D view, rotation, translation and scaling of your molecule(s),",
 263     "labels on atoms, animation of trajectories,",
 264     "hardcopy in PostScript format, user defined atom-filters",
 265     "runs on MIT-X (real X), open windows and motif,",
 266     "user friendly menus, option to remove periodicity, option to",
 267     "show computational box.[PAR]",
 268     "Some of the more common X command line options can be used:[BR]",
 269     "-bg, -fg change colors, -font fontname, changes the font."
 270   };
 271   static char *bugs[] = {
 272     "Balls option does not work",
 273     "Some times dumps core without a good reason"
 274   };
 275
 276   t_x11 *x11;
 277   t_filenm fnm[] = {
 278     { efTRX, "-f", NULL, ffREAD },
 279     { efTPX, NULL, NULL, ffREAD },
 280     { efNDX, NULL, NULL, ffOPTRD }
 281   };
 282 #define NFILE asize(fnm)
 283
 284   CopyRight(stdout,argv[0]);
 285   parse_common_args(&argc,argv,PCA_CAN_TIME,NFILE,fnm,
 286                     0,NULL,asize(desc),desc,asize(bugs),bugs);
 287
 288   if ((x11=GetX11(&argc,argv))==NULL) {
 289     fprintf(stderr,"Can't connect to X Server.\n"
 290             "Check your DISPLAY environment variable\n");
 291     exit(1);
 292   }
 293   init_gmx(x11,argv[0],NFILE,fnm);
 294
 295   x11->MainLoop(x11);
 296   x11->CleanUp(x11);
 297
 298   thanx(stderr);
 299
 300   return 0;
 301 }
 302
 303 static t_mentry FileMenu[] = {
 304   { 0,  IDEXPORT,       FALSE,  "Export..." },
 305   { 0,  IDDUMPWIN,      FALSE,  "Print"     },
 306   { 0,  IDQUIT,         FALSE,  "Quit"      }
 307 };
 308
 309 static t_mentry DispMenu[] = {
 310   { 0,  IDFILTER,       FALSE,  "Filter..." },
 311   { 0,  IDANIMATE,      FALSE,  "Animate"   },
 312   { 0,  IDLABELSOFF,    FALSE,  "Labels Off"},
 313   { 0,  IDRESETVIEW,    FALSE,  "Reset View"},
 314   { 0,  IDBONDOPTS,     FALSE,  "Options..."}
 315 };
 316
 317 static t_mentry HelpMenu[] = {
 318   { 0,  IDHELP,         FALSE,  "Help"             },
 319   { 0,  IDABOUT,        FALSE,  "About Gromacs..." }
 320 };
 321
 322 static t_mentry *gmx_pd[] = { FileMenu, DispMenu, HelpMenu };
 323
 324 #define MSIZE asize(gmx_pd)
 325
 326 static int gmx_pd_size[MSIZE] = {
 327   asize(FileMenu), asize(DispMenu), asize(HelpMenu)
 328 };
 329
 330 static char *MenuTitle[MSIZE] = {
 331   "File", "Display", "Help"
 332 };
 333
 334 void init_gmx(t_x11 *x11,char *program,int nfile,t_filenm fnm[])
 335 {
 336   Pixmap               pm;
 337   t_gmx                *gmx;
 338   XSizeHints           hints;
 339   int                  w0,h0;
 340   int                  step,natom,nre,natom_trx;
 341   real                 t,lambda;
 342   t_topology           top;
 343   matrix               box;
 344   t_trxframe           fr;
 345   int                  status;
 346   char                 quote[256];
 347
 348   snew(gmx,1);
 349   snew(gmx->wd,1);
 350
 351   read_tpx(ftp2fn(efTPX,nfile,fnm),&step,&t,&lambda,NULL,box,
 352            &natom,NULL,NULL,NULL,&top);
 353
 354   read_first_frame(&status,ftp2fn(efTRX,nfile,fnm),&fr,TRX_DONT_SKIP);
 355   close_trx(status);
 356   natom_trx = fr.natoms;
 357
 358   /* Creates a simple window */
 359   w0=DisplayWidth(x11->disp,x11->screen)-132;
 360   h0=DisplayHeight(x11->disp,x11->screen)-140;
 361   InitWin(gmx->wd,0,0,w0,h0,3,bromacs(quote,255));
 362   gmx->wd->self=XCreateSimpleWindow(x11->disp,x11->root,
 363                                     gmx->wd->x, gmx->wd->y,
 364                                     gmx->wd->width,gmx->wd->height,
 365                                     gmx->wd->bwidth,WHITE,BLACK);
 366   pm=XCreatePixmapFromBitmapData(x11->disp,x11->root,
 367                                  (char *)gromacs_bits,gromacs_width,
 368                                  gromacs_height,
 369                                  WHITE,BLACK,1);
 370   hints.flags=PMinSize;
 371   hints.min_width=2*EWIDTH+40;
 372   hints.min_height=EHEIGHT+LDHEIGHT+LEGHEIGHT+40;
 373   XSetStandardProperties(x11->disp,gmx->wd->self,gmx->wd->text,program,
 374                          pm,NULL,0,&hints);
 375
 376   x11->RegisterCallback(x11,gmx->wd->self,x11->root,MainCallBack,gmx);
 377   x11->SetInputMask(x11,gmx->wd->self,
 378                     ButtonPressMask     | ButtonReleaseMask |
 379                     OwnerGrabButtonMask | ExposureMask      |
 380                     StructureNotifyMask);
 381
 382   /* The order of creating windows is important here! */
 383   /* Manager */
 384   gmx->man  = init_man(x11,gmx->wd->self,0,0,1,1,WHITE,BLACK,box);
 385   gmx->logo = init_logo(x11,gmx->wd->self);
 386
 387   /* Now put all windows in the proper place */
 388   move_gmx(x11,gmx,w0,h0,FALSE);
 389
 390   XMapWindow(x11->disp,gmx->wd->self);
 391   map_man(x11,gmx->man);
 392
 393   /* Pull Down menu */
 394   gmx->pd=init_pd(x11,gmx->wd->self,gmx->wd->width,
 395                   XTextHeight(x11->font),x11->fg,x11->bg,
 396                   MSIZE,gmx_pd_size,gmx_pd,MenuTitle);
 397
 398   /* Dialogs & Filters */
 399
 400   gmx->filter=init_filter(&(top.atoms),ftp2fn_null(efNDX,nfile,fnm),
 401                           natom_trx);
 402
 403   init_dlgs(x11,gmx);
 404
 405   /* Now do file shit */
 406   set_file(x11,gmx->man,ftp2fn(efTRX,nfile,fnm),ftp2fn(efTPX,nfile,fnm));
 407
 408   /*show_logo(x11,gmx->logo);*/
 409
 410   ShowDlg(gmx->dlgs[edFilter]);
 411 }
 412