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