src/ngmx/g_xrama.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 <stdlib.h>
  40 #include <math.h>
  41 #include <string.h>
  42 #include "macros.h"
  43 #include "Xstuff.h"
  44 #include "copyrite.h"
  45 #include "xutil.h"
  46 #include "futil.h"
  47 #include "x11.h"
  48 #include "smalloc.h"
  49 #include "statutil.h"
  50 #include "rama.bm"
  51 #include "nrama.h"
  52
  53 #define MAXDEG 360
  54
  55 enum { ebQuit, ebStart, ebStop, ebRewind, ebGly, ebutNR };
  56
  57 static real scx,scy;
  58 #define SX(x) ((int)(((x)+M_PI)*scx))
  59 #define SY(y) ((int)((M_PI-(y))*scy))
  60
  61 enum { esStop, esGo, esNR };
  62
  63 typedef struct {
  64   int       status;
  65   gmx_bool      bShowGly;
  66   gmx_bool      *bIsGly;
  67   t_windata wd;
  68   t_windata xrwd;
  69   t_xrama   *xr;
  70   t_windata but[ebutNR];
  71 } t_app;
  72
  73 static void plot_pp(t_x11 *x11,Window w,t_phipsi *pp,t_dih dih[])
  74 {
  75   int x0,y0;
  76   int th=(XTextHeight(x11->font)+6)/2;
  77
  78   x0=SX(dih[pp->iphi].ang);
  79   y0=SY(dih[pp->ipsi].ang);
  80   XFillRectangle(x11->disp,w,x11->gc,x0-1,y0-1,4,4);
  81   /* Draw Label ? */
  82   if (pp->bShow)
  83     TextInRect(x11,w,pp->label,x0+6,y0-th,30,2*th,eXLeft,eYCenter);
  84 }
  85
  86 static gmx_bool label_pp(t_x11 *x11,Window w,int npp,t_phipsi pp[],
  87                      t_dih dih[],int mx,int my)
  88 {
  89   int d,md,x0,y0;
  90   int i,imin;
  91
  92   imin=-1;
  93   md=16;
  94   for(i=0; (i<npp); i++) {
  95     x0=SX(dih[pp[i].iphi].ang);
  96     y0=SY(dih[pp[i].ipsi].ang);
  97     d=(mx-x0)*(mx-x0)+(my-y0)*(my-y0);
  98     if (d < md) {
  99       md=d;
 100       imin=i;
 101     }
 102   }
 103   if (imin != -1) {
 104     pp[imin].bShow=!pp[imin].bShow;
 105     return TRUE;
 106   }
 107   return FALSE;
 108 }
 109
 110 static gmx_bool xrCallBack(struct t_x11 *x11,XEvent *event, Window w, void *data)
 111 {
 112   t_app   *app;
 113   t_xrama *xr;
 114   char    buf[256];
 115   int     i;
 116
 117   (void)XTextHeight(x11->font);
 118   app=(t_app *)data;
 119   xr=app->xr;
 120   scx=app->xrwd.width/(2.0*M_PI);
 121   scy=app->xrwd.height/(2.0*M_PI);
 122   switch (event->type) {
 123   case Expose:
 124     XClearWindow(x11->disp,app->xrwd.self);
 125     XDrawLine(x11->disp,app->xrwd.self,x11->gc,
 126               SX(0),SY(-M_PI)+1,SX(0),SY(M_PI)-1);
 127     XDrawLine(x11->disp,app->xrwd.self,x11->gc,
 128               SX(-M_PI)+1,SY(0),SX(M_PI)-1,SY(0));
 129     TextInRect(x11,app->xrwd.self,"Phi",SX(M_PI)-50,SY(0)+4,46,20,eXRight,eYTop);
 130     TextInRect(x11,app->xrwd.self,"Psi",SX(0)+4,4,46,20,eXLeft,eYTop);
 131     for(i=0; (i<xr->npp); i++)
 132       if (app->bShowGly || !app->bIsGly[i])
 133         plot_pp(x11,app->xrwd.self,&(xr->pp[i]),xr->dih);
 134     break;
 135   case ButtonPress:
 136     if (label_pp(x11,app->xrwd.self,xr->npp,xr->pp,xr->dih,
 137                  event->xbutton.x,event->xbutton.y))
 138       ExposeWin(x11->disp,app->xrwd.self);
 139     break;
 140   case ConfigureNotify:
 141     app->xrwd.width=event->xconfigure.width;
 142     app->xrwd.height=event->xconfigure.height;
 143     break;
 144   }
 145   if (app->status == esGo) {
 146     if (!new_data(app->xr))
 147       app->status=ebStop;
 148     else {
 149       ExposeWin(x11->disp,app->xrwd.self);
 150       sprintf(buf,"Rama: t=%.2f",app->xr->t);
 151       XSetStandardProperties(x11->disp,app->wd.self,buf,
 152                              "Rama",0,NULL,0,NULL);
 153
 154     }
 155   }
 156   return FALSE;
 157 }
 158
 159 static gmx_bool appCallBack(struct t_x11 *x11,XEvent *event, Window w, void *data)
 160 {
 161   t_app  *app;
 162   int    win;
 163
 164   app=(t_app *)data;
 165   for(win=0; (win<ebutNR); win++)
 166     if (app->but[win].self == w)
 167       break;
 168   if (win==ebutNR)
 169     return FALSE;
 170
 171   switch(event->type) {
 172   case Expose:
 173     TextInWin(x11,&(app->but[win]),app->but[win].text,eXCenter,eYCenter);
 174     break;
 175   case ButtonPress:
 176     switch (win) {
 177     case ebQuit:
 178       exit(1);
 179     case ebStart:
 180       app->status=esGo;
 181       ExposeWin(x11->disp,app->xrwd.self);
 182       break;
 183     case ebStop:
 184       app->status=esStop;
 185       break;
 186     case ebRewind:
 187       rewind_trj(app->xr->traj);
 188       break;
 189     case ebGly:
 190       app->bShowGly=!app->bShowGly;
 191       ExposeWin(x11->disp,app->xrwd.self);
 192       break;
 193     default:
 194       XBell(x11->disp,50);
 195       break;
 196     }
 197     break;
 198   }
 199   return FALSE;
 200 }
 201
 202 static void size_app(t_x11 *x11,t_app *app)
 203 {
 204   int i,dx,th;
 205
 206   th=XTextHeight(x11->font)+4;
 207   dx=app->wd.width/ebutNR;
 208   for(i=0; (i<ebutNR); i++) {
 209     app->but[i].width=dx-4;
 210     app->but[i].height=th+4;
 211     XMoveResizeWindow(x11->disp,app->but[i].self,i*dx+2,2,dx-4,th+4);
 212   }
 213   XMoveResizeWindow(x11->disp,app->xrwd.self,2,th+10,
 214                     app->wd.width-6,app->wd.height-th-10-4);
 215 }
 216
 217 static gmx_bool mainCallBack(struct t_x11 *x11,XEvent *event, Window w, void *data)
 218 {
 219   t_app *app;
 220   int   wt,ht;
 221
 222   app=(t_app *)data;
 223   switch (event->type) {
 224   case ConfigureNotify:
 225     wt=event->xconfigure.width;
 226     ht=event->xconfigure.height;
 227     if ((app->wd.width != wt) || (app->wd.height != ht)) {
 228       fprintf(stderr,"New wxh = %dx%d\n",wt,ht);
 229       app->wd.width=wt;
 230       app->wd.height=ht;
 231       size_app(x11,app);
 232     }
 233     break;
 234   }
 235   return FALSE;
 236 }
 237
 238 static t_xrama *init_xrama(t_x11 *x11,Window Parent,int y0,t_app *app)
 239 {
 240   t_xrama *xr;
 241
 242   snew(xr,1);
 243
 244   InitWin(&(app->xrwd),2,y0,MAXDEG+1,MAXDEG+1,1,"Ramachandran Movie");
 245   app->xrwd.self=XCreateSimpleWindow(x11->disp,Parent,app->xrwd.x,app->xrwd.y,
 246                                   app->xrwd.width,app->xrwd.height,
 247                                   app->xrwd.bwidth,x11->fg,x11->bg);
 248   x11->RegisterCallback(x11,app->xrwd.self,Parent,xrCallBack,app);
 249   x11->SetInputMask(x11,app->xrwd.self,ButtonPressMask | ExposureMask |
 250                     StructureNotifyMask);
 251
 252   return xr;
 253 }
 254
 255 static t_app *init_app(t_x11 *x11,int argc,char *argv[])
 256 {
 257   static const char *but_nm[ebutNR] = { "Quit", "Start", "Stop", "Rewind", "Toggle Gly" };
 258   XSizeHints hints;
 259   Pixmap     pm;
 260   int        th;
 261   t_app      *app;
 262   t_windata  *wd;
 263   int        i,dx;
 264
 265   snew(app,1);
 266   th=XTextHeight(x11->font)+4;
 267   InitWin(&(app->wd),0,0,MAXDEG+6,MAXDEG+6+th+6,0,"Ramachandran Movie");
 268   dx=app->wd.width/ebutNR;
 269   app->wd.self=XCreateSimpleWindow(x11->disp,x11->root,app->wd.x,app->wd.y,
 270                                   app->wd.width,app->wd.height,
 271                                   app->wd.bwidth,x11->fg,x11->bg);
 272   x11->RegisterCallback(x11,app->wd.self,x11->root,mainCallBack,app);
 273   x11->SetInputMask(x11,app->wd.self,StructureNotifyMask);
 274   hints.flags=0;
 275   pm=XCreatePixmapFromBitmapData(x11->disp,x11->root,(char *)rama_bits,
 276                                  rama_width,rama_height,WHITE,BLACK,1);
 277   XSetStandardProperties(x11->disp,app->wd.self,app->wd.text,
 278                          "Rama",pm,argv,argc,&hints);
 279   x11->RegisterCallback(x11,app->wd.self,x11->root,appCallBack,app);
 280   x11->SetInputMask(x11,app->wd.self,ButtonPressMask | ExposureMask |
 281                     StructureNotifyMask);
 282
 283   app->xr=init_xrama(x11,app->wd.self,th+6,app);
 284   for(i=0; (i<ebutNR); i++) {
 285     wd=&(app->but[i]);
 286     InitWin(wd,i*dx+2,2,dx-4,th,1,but_nm[i]);
 287     wd->self=XCreateSimpleWindow(x11->disp,app->wd.self,
 288                                  wd->x,wd->y,wd->width,wd->height,
 289                                  wd->bwidth,x11->fg,x11->bg);
 290     x11->RegisterCallback(x11,wd->self,app->wd.self,appCallBack,app);
 291     x11->SetInputMask(x11,wd->self,ButtonPressMask | ExposureMask);
 292   }
 293   return app;
 294 }
 295
 296 static void mk_gly(t_app *app)
 297 {
 298   int i;
 299
 300   snew(app->bIsGly,app->xr->npp);
 301   for(i=0; (i<app->xr->npp); i++) {
 302     if (strstr(app->xr->pp[i].label,"GLY") != NULL)
 303       app->bIsGly[i]=TRUE;
 304   }
 305 }
 306
 307 int main(int argc,char *argv[])
 308 {
 309   const char *desc[] = {
 310     "[TT]g_xrama[tt] shows a Ramachandran movie, that is, it shows",
 311     "the Phi/Psi angles as a function of time in an X-Window.[PAR]"
 312     "Static Phi/Psi plots for printing can be made with [TT]g_rama[tt].[PAR]",
 313     "Some of the more common X command line options can be used:[BR]",
 314     "[TT]-bg[tt], [TT]-fg[tt] change colors, [TT]-font fontname[tt], changes the font."
 315   };
 316
 317   output_env_t oenv;
 318   t_x11     *x11;
 319   t_topology *ramatop;
 320   t_app     *app;
 321   t_filenm  fnm[] = {
 322     { efTRX, "-f", NULL, ffREAD },
 323     { efTPX, NULL, NULL, ffREAD }
 324   };
 325 #define NFILE asize(fnm)
 326
 327   CopyRight(stderr,argv[0]);
 328   parse_common_args(&argc,argv,PCA_CAN_TIME,NFILE,fnm,0,NULL,
 329                     asize(desc),desc,0,NULL,&oenv);
 330
 331
 332   if ((x11=GetX11(&argc,argv)) == NULL) {
 333     fprintf(stderr,"Can't open display, set your DISPLAY environment variable\n");
 334     exit(1);
 335   }
 336   XSetForeground(x11->disp,x11->gc,x11->fg);
 337   app=init_app(x11,argc,argv);
 338
 339   ramatop = init_rama(oenv,ftp2fn(efTRX,NFILE,fnm),ftp2fn(efTPX,NFILE,fnm),
 340                       app->xr,3);
 341   mk_gly(app);
 342
 343   XMapWindow(x11->disp,app->wd.self);
 344   XMapSubwindows(x11->disp,app->wd.self);
 345   x11->MainLoop(x11);
 346   x11->CleanUp(x11);
 347
 348   thanx(stderr);
 349
 350   return 0;
 351 }
 352