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Sourcecode: xbs version File versions

xbs.c

/*
 *  xbs: an X-Window ball&sticks plotting program.
 *  Copyright (C) 1995  Michael Methfessel
 *
 *  This program is free software; you can redistribute it and/or modify
 *  it under the terms of the GNU General Public License as published by
 *  the Free Software Foundation; either version 2 of the License, or
 *  (at your option) any later version.
 *
 *  This program is distributed in the hope that it will be useful,
 *  but WITHOUT ANY WARRANTY; without even the implied warranty of
 *  MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
 *  GNU General Public License for more details.
 *
 *  You should have received a copy of the GNU General Public License
 *  along with this program; if not, write to the Free Software
 *  Foundation, Inc., 675 Mass Ave, Cambridge, MA 02139, USA.
 *
 *  The author can be contacted as follows:
 *  
 *  Michael Methfessel
 *  methfessel@ihp-ffo.de
 *  Institute for Semiconductor Physics, PO Box 409, 
 *  D-15204 Frankfurt (Oder), Germany
 */

#include <stdio.h>
#include <signal.h>
#include <X11/X.h>
#include "X11/Xlib.h"
#include <X11/Xutil.h>
#include <X11/keysym.h>
#include <math.h>
#include <time.h>
#include <strings.h>

#define  W_HEIGHT     450      /* startup size */
#define  W_WIDTH      550
#define  NAMAX       2000
#define  NBMAX       8000
#define  NBTMAX       200
#define  NSPMAX        50
#define  NLNMAX        50
#define  PI           3.1415926
#define  MAXRAD     100.0
#define  GRAY0      0.5
#define  PSFAC      1.42
#define  NPOINTS    5
#define  NCOL       31   /* max number of colors to be allocated */
#define  FONT       "8x13"
#define  LABFONT    "6x10"
#define  SHADOW     5
#define  BELL_LEVEL 30
#define  SVINP      10

#define  FBMAX    70000   /* max for atoms times frames */
#define  NFRMAX   8000   /* max num of frames */

/* return codes for interpret_keypress routine */
#define K_NOP        0
#define K_QUIT       1
#define K_REPLOT     2
#define K_RESETUP    3
#define K_UPDATE     4
#define K_READ_MORE  5
#define K_READ_DONE  6

/* codes for gray modes */
#define G_STD    0
#define G_RAMP   1
#define G_LIGHT  2

struct ballstr {
  float pos[3];
  float rad;
  float gray;
  float r,g,b;
  int col;
  int special;
  char lab[21];
};

struct stickstr {
  int start;
  int end;
  float rad;
  float gray;
  int col;
};

/* ----- global variables ------- */

struct {
  char  lab[21];
  float rad;
  float r,g,b;
  char  cname[81];
  int   col;
  float gray;
} spec[NSPMAX];

struct {
  char lab[21];
  float pos[3];
  float pol[3];
} atom[NAMAX];

struct {
  char  lab1[21];
  char  lab2[21];
  float min;
  float max;
  float rad;
  float r,g,b;
  char  cname[81];
  int   col;
  float gray;
} bonds [NBTMAX];

struct {
  float a[3],b[3];
} xline [NLNMAX];    /* for extra lines */

int natom,nbond;
struct ballstr  ball[NAMAX];
struct stickstr stick[NBMAX];

float arc[NPOINTS][2],xbot,xtop,ybot,ytop;

Display        *dpy;
Window         win;
Drawable       drw;
Pixmap         pixmap,bgrmap;
GC             gc,gcbg,graygc[NCOL],shadowgc,labelgc,labbggc,lngc;
unsigned long  fground, bground, gpx[NCOL];
int            screen,depth,ncol;
Screen        *screenptr;
Colormap       cmap;


float p[NAMAX][3];
int nspec,nbas,nbonds,ngray,nxline;
int count;
int ipr=10;
int igeo,igx,igy,igw,igh;
float igs;
int midx,midy;
float alat,dist,dist0,amp,dalfa,scale,tmat[3][3],radfac,bndfac;
float taux,tauy,dtaux,dtauy,taux0,tauy0,bg;
float gslope,gz0,light[3];
float center[3];

float   frame[3][FBMAX];
char    frstr[NFRMAX][81];
int     nframe,iframe,saveframe;
  
FILE *outfp;   /*  for PS output file */
int hardcopy,usepixmap,numbers,grayvalues,wrinfo,fstep,wrhelp;
int bline,wire,withbonds,recenter,pmode,gmode,shadow,bondnums;
int color,autocolor,reverse,coords,stippled;
int showaxes,showlines;
int replot,resetup,startup,chginfo;
int num_print;
float pr_xoff,pr_yoff;
int lnum,xln;

char inf[81]="in.bs", outf[81]="Save.bs", prf[81]="Bs.ps";
char inmv[81],prfsave[81],wname[81],curf[81];
char gmsg[101], emsg[101];
char svinput[SVINP][257];
int  svline,nsvline=1;

/* forward declarations */
void WriteStatus (Drawable draw);
void WriteInfo (Drawable draw);
void WriteHelp ();

#include "grsubs.h" 
#include "hardcopy.h"  
#include "subs.h" 


/* ----- do_ConfigureNotify ---- */
int do_ConfigureNotify (eventp)
XEvent *eventp;
{
  XConfigureEvent *e = (XConfigureEvent *) eventp;
  int  x1,x2,y1,y2,mmx,mmy,h1,w1,xx;

/*  x1=midx+PSFAC*(taux+xbot);
  x2=midx+PSFAC*(taux+xtop);
  y1=midy+PSFAC*(tauy+ybot);
  y2=midy+PSFAC*(tauy+ytop);
  printf ("old area: X %d %d  Y %d %d\n", x1,x2,y1,y2); */
  mmx=midx;
  mmy=midy;
  w1=igw;
  h1=igh;

  if ( (e->height!=igh) || (e->width!=igw)) {
    igw=e->width;
    igh=e->height;
    midx=igw/2;
    midy=igh/2-20;

    /* make new pixmaps but save contents of bgrmap */
    XCopyArea(dpy, bgrmap, pixmap, gc, 0, 0, w1, h1, 0, 0); 
    XFreePixmap (dpy, bgrmap);
    bgrmap = XCreatePixmap (dpy, win, igw, igh, depth); 
    XFillRectangle(dpy, bgrmap, gcbg, 0, 0, igw, igh); 
    XCopyArea(dpy, pixmap, bgrmap, gc, 0, 0, w1, h1, 0, 0); 
    XFreePixmap (dpy, pixmap);
    pixmap = XCreatePixmap (dpy, win, igw, igh, depth);  

    if (num_print == 0) {   /* normally put back to middle on resize */
      taux=taux0=0;
      tauy=tauy0=0;
    }
    else {          /* but don't move plot about if building a print */
      taux=taux-(midx-mmx)/PSFAC;
      taux0=taux0-(midx-mmx)/PSFAC;
      tauy=tauy-(midy-mmy-igh+h1)/PSFAC;
      tauy0=tauy0-(midy-mmy-igh+h1)/PSFAC;
    }

    return 1;
  }
  else
    return 0;
}

   
/* ----- close_print ---- */
int close_print(helpme)
int helpme;
{

  if (helpme) {
    sprintf (gmsg,"Usage: close  - close current print file");
    return 0;
  }

  if (num_print==0) {
    sprintf (emsg, "close: no print file is open");
    return;
  }

  hardcopy_close();
  XFillRectangle(dpy, bgrmap, gcbg, 0, 0, igw, igh); 
  num_print=0;
}

   
/* ----- handle_print ---- */
int handle_print(msg1,msg2,helpme)
char msg1[], msg2[];
int helpme;
{
  char xx[81];
  float x,y,x1,y1,z1,x2,y2,z2;
  int ix,iy,dd;
  Drawable drw1;

  if (helpme) {
    sprintf (gmsg,"Usage: print [-T] [-t title] [file]  - print to PS file");
    return 0;
  }

  sprintf (gmsg,"Print:");
  if (num_print>0 && strcmp(prf,prfsave)) {
    close_print(0);
    sprintf (xx, " %s closed,", prfsave);
    strcat (gmsg, xx);
    replot=1;
  }

  if (num_print==0) {
    hardcopy_init(prf);
    sprintf (xx, " %s opened,", prf);
    strcat (gmsg, xx);
    pr_xoff=0;
    pr_yoff=ybot-15;
  } else {
    hardcopy_redefine();
  }
  num_print++;
  strcpy (prfsave,prf);
  hardcopy=1;
  bs_transform(natom, ball);
  bs_kernel(natom, ball, nbond, stick);
  hardcopy=0;
  drw=bgrmap;
  bs_kernel(natom, ball, nbond, stick);

  if (strlen(msg1)>0) {
    x=pr_xoff+taux;
    y=pr_yoff+tauy;
    hardcopy_label (x, y,  msg1); 
    ix=midx+PSFAC*x;
    iy=midy-PSFAC*y;
    dd=strlen(msg1)*6;
    XDrawString (dpy, win, labelgc, ix-dd/2, iy, msg1, strlen(msg1)); 
    XDrawString (dpy, bgrmap, labelgc, ix-dd/2, iy, msg1, strlen(msg1)); 
  }
  if (strlen(msg2)>0) {
    x=pr_xoff+taux;
    y=pr_yoff+tauy-10;
    hardcopy_label (x, y,  msg2); 
    ix=midx+PSFAC*x;
    iy=midy-PSFAC*y;
    dd=strlen(msg2)*6;
    XDrawString (dpy, win, labelgc, ix-dd/2, iy, msg2, strlen(msg2)); 
    XDrawString (dpy, bgrmap, labelgc, ix-dd/2, iy, msg2, strlen(msg2)); 
  }
  fflush (outfp);
  sprintf(xx," write(%d) to %s", num_print, prf);
  strcat (gmsg, xx);
}  



/* ----- update_from_file---- */
int update_from_file ()
{
  char msg1[81],msg2[81],str[81],pat[81],w[8][41];
  char *p;
  float sh[3][6],cut[3],cut1,cut2;
  int i,j,n,rc,nw,svstep,svrgb,helpme;

  nbas=0; nbonds=0; nspec=0; 
  nframe=1;   
  if (!readclusterdata(inf)) {
    sprintf (emsg, "Cannot update from file %s", inf);
    return 0;
  }
    
  sprintf (curf, "%s ", inf);
  clearline (win, 10, 8);
  showline (win, 10, 8, "Reading ", inmv, " .. please wait");
  XFlush(dpy); 
  sprintf(gmsg,"Updated from %s ", inf);
  if(readclusterdata(inmv)) {
    sprintf(gmsg,"Updated from %s and %s", inf, inmv);
    sprintf(frstr[0], "%s", "start ..\0");
    strcat (curf, inmv);
  }

  for (i=0;i<ncol;i++) FreeColorGC (i);
  if (autocolor) set_auto_colors();
  parse_all_colors ();
  if (color) 
    SetColors ();
  else {
    if (stippled) SetStippled4x4 ();
    else          SetSmoothGrays ();
  }

  natom = ball_list(ball, 0);
  nbond = stick_list (ball, stick);
  putframe (ball, 0);
  getframe (ball, iframe);
  replot=1;
  resetup=1;
  return 1;
}

/* ----- interpret_input---- */
int interpret_input (inp)
char inp[];
{
  char msg1[81],msg2[81],str[81],pat[81],w[8][41];
  char *p;
  float sh[3][6],cut[3],cut1,cut2;
  int i,j,n,rc,nw,svstep,svrgb,helpme;

  nw = parse_args(inp, w);
  if (nw==0) {
    sprintf (gmsg, "Empty input");
    return;
  }

  helpme=0;
  if (!strcmp(w[1],"?")) helpme=1;
  if (!strcmp(w[1],"-h")) helpme=1;
  
  if (abbrev(w[0],"help",4)) {
    if (nw==1) {
      sprintf (gmsg, "Try \'command ?\' or press key h");
      return;
    }
    else {
      helpme=1;
      sprintf (inp, "%s", w[1]);
      nw = parse_args(inp, w);
    } 
  }

  if (abbrev(w[0],"update",2)) {
    if (helpme) 
      sprintf (gmsg,"Usage: update [-color] [-rv] [+rv] [-bw] [-st] [-auto] "
               "[file]  - update from file");
    else {
      i=1; 
      while (i<nw) {
        if      (abbrev(w[i],"-st",3))    { stippled=1; color=0; }
        else if (abbrev(w[i],"-bw",3))    { stippled=0; color=0; }
        else if (abbrev(w[i],"-color",4))   color=1;
        else if (abbrev(w[i],"-auto",5))  { autocolor=1; color=1; }
        else if (abbrev(w[i],"-rv",3))      reverse=1;
        else if (abbrev(w[i],"+rv",3))      reverse=0;
        else if (w[i][0]=='-') {
          sprintf (emsg, "update: unknown flag %s", w[i]);
          return;
        }
        else {
          strext (inf, w[i], "bs", 0);
          strext (inmv, inf, "mv", 1);
        }
        i++;
      }
      update_from_file();
    }
  }
  
  else if(abbrev(w[0],"save",3)) {
    if (helpme) 
      sprintf (gmsg,"Usage: save [-rgb] [-step n] file  - save data");
    else {
      i=1; svstep=1; svrgb=0;
      while (i<nw) {
        if      (abbrev(w[i],"-step",3))   {i++; svstep=atoi(w[i]); }
        else if (abbrev(w[i],"-rgb",4))     svrgb=1;
        else if (w[i][0]=='-') {
          sprintf (emsg, "save: unknown flag %s", w[i]);
          return;
        }
        else strext (outf, w[i], "bs", 0);
        i++;
      }
      showline(win, 10, 8, "Saving .. ", "" ,"");
      XFlush(dpy);
      writeclusterdata(outf, svstep, svrgb);
    }
  }
  
  else if (abbrev(w[0],"print",2)) {
    if (helpme) 
      handle_print (msg1, msg2, helpme);
    else {
      i=1;
      strcpy (msg1, "");
      strcpy (msg2, "");
      while (i<nw) {
        if (!strcmp(w[i],"-t")) {
          i++;
          strcpy (msg1, w[i]);
        }
        else if (!strcmp(w[i],"-T")) {
          sprintf(msg1,"%s frame %d of %d", inf, iframe+1, nframe);
          if (strlen(frstr[iframe])>0) strip(msg2, frstr[iframe]);
        }
        else if (w[i][0]=='-') {
          sprintf (emsg, "print: unknown flag %s", w[i]);
          return;
        }
        else {
          strext (prf, w[i], "ps", 0);
        }
        i++;
      }
      handle_print (msg1, msg2, helpme);
    }
  }
  
  else if (abbrev(w[0],"close",2)) {
    if (!helpme) 
      sprintf(gmsg, "Print: %s closed after %d write%s", 
              prf, num_print, num_print==1 ? "" : "s");
    close_print (helpme);
    replot=1;
  }
  
  else if (abbrev(w[0],"dup",3)) {
    for (i=0;i<3;i++) for (j=0;j<6;j++) sh[i][j]=0;
    sscanf(inp, "%*s %f %f %f %f %f %f %f %f %f %f %f %f",
           &sh[0][0],&sh[1][0],&sh[2][0],&sh[0][1],&sh[1][1],&sh[2][1],
           &sh[0][2],&sh[1][2],&sh[2][2],&sh[0][3],&sh[1][3],&sh[2][3],
           &sh[0][4],&sh[1][4],&sh[2][4],&sh[0][5],&sh[1][5],&sh[2][5]);
    if (duplicate_atoms (sh,helpme)) resetup=2;  
  }       

  else if (abbrev(w[0],"cut",3)) {
    cut[0]=cut[1]=cut[2]=cut1=cut2=0;
    sscanf(inp, "%*s %f %f %f %f %f",
           &cut[0], &cut[1], &cut[2], &cut1, &cut2);
    if (cut_atoms (cut, cut1, cut2, helpme)) resetup=2;  
  }  
  
  else if (abbrev(w[0],"color",3)) {
    strcpy (pat,"");
    sscanf(inp, "%*s %s %n", pat, &n);
    for (i=n;i<strlen(inp)+1;i++) str[i-n]=inp[i];
    if (NewSpecColor (pat,str,helpme)) resetup=1;
  }
  
  else {
    rc=readclusterline(inp,helpme);
    if (rc==1) replot=1;
    if (rc==2) resetup=1;
  }
  
}

/* ----- start of main ------ */
main(argc, argv)
int argc;
char *argv[];
{
#include "bs_icon"
  Pixmap        iconmap;
  XEvent        ev,ev1;

  Font          font;
  XSizeHints    hint;
  char          input[257],msg[81];
  int           keytype,inpmode,finished;
  char         *p;

  int   i,j,k,ixyz;
  float alfa,beta,gama,cut[3],cut1,cut2;
  char  str[50];
  char yn[2][5] = { "no", "yes"};

  float phi; 

/* ----- set parameters and defaults ----- */
  dist=dist0=15.0;
  scale=15;
  igs=1.0;
  taux0=taux=tauy0=tauy=0;
  dtaux=10;
  dtauy=10;
  wire=0;
  bline=0;
  radfac=1.0;
  bndfac=1.0;
  alfa=0; beta=0; gama=0;
  eumat(alfa*PI/180.0, beta*PI/180.0, gama*PI/180.0);
  dalfa=90.0;
  nspec=0;
  nbas=0;
  nbonds=0;
  nxline=0;
  alat=1.0;
  amp=0.0;
  hardcopy=0;
  usepixmap=0;
  numbers=0;
  pmode=0;
  recenter=1;
  wrhelp=0;
  shadow=0;
  grayvalues=1;
  withbonds=1;
  bondnums=0;
  color=1;
  autocolor=0;
  reverse=0;
  fstep=1;
  wrinfo=0;
  stippled=0;
  showaxes=0;
  showlines=1;
  saveframe=-99;
  coords=0;
  gmode=G_STD;
  center[0]=center[1]=center[2]=0;
  startup=1;

  hint.x = 0;
  hint.y = 0;
  hint.width =  W_WIDTH;
  hint.height = W_HEIGHT;

/* ----- parse arguments ----- */
  i=1; j=0; k=-1; igeo = 0;
  while (i<argc) {
    if (!strcmp(argv[i], "-geo")) { 
      i++; 
      igeo=XParseGeometry(argv[i], &igx, &igy, &igw, &igh);
    }
    else if (abbrev(argv[i],"-sc",3))        {i++; igs=atof(argv[i]); }
    else if (abbrev(argv[i],"-t",2))         {i++; k=i; }
    else if (abbrev(argv[i],"-st",3))        { stippled=1; color=0; }
    else if (abbrev(argv[i],"-bw",3))        { stippled=0; color=0; }
    else if (abbrev(argv[i],"-color",4))       color=1;
    else if (abbrev(argv[i],"-autocolor",5)) { autocolor=1; color=1; }
    else if (abbrev(argv[i],"-rv",3))          reverse=1;
    else if (abbrev(argv[i],"-hh",3))        { WriteHelp(); exit(0); }
    else if (abbrev(argv[i],"-h",2))           j=1;
    else if (argv[i][0]=='-') {
      printf ("Unknown flag %s\n", argv[i]) ; exit (1); }
    else strext (inf, argv[i], "bs", 0);
    i++;
  }
  p=inf;
  for (i=0;i<strlen(inf);i++) if (inf[i]=='/') p=inf+i+1;
  strcpy (wname, p);
  if (k>-1) strcpy (wname, argv[k]);

  if (igeo & WidthValue)  hint.width=igw;
  else                    igw=hint.width;
  if (igeo & HeightValue) hint.height=igh;
  else                    igh=hint.height;
  if (igeo & XValue)      hint.x=igx; 
  if (igeo & YValue)      hint.y=igy;
  /* need next line to make +0+0 work */
  if ((igeo & XValue) && (hint.x==0) && (hint.y==0)) hint.x=1;

  if (j==1) {
    printf ("\nUsage:  xbs [flags] id   -- ball-and-sticks plotting program\n"
            "Data is read from files id.bs and id.mv\n"
            "\nFlags:  -geo gg     set window geometry   \n"
            "        -sc x       set scale factor\n"
            "        -t title    set window title\n"
            "        -color      use color\n"
            "        -bw         b/w with smooth grays\n"
            "        -st         b/w with stippled grays\n"
            "        -rv         reverse colors\n"
            "        -autocolor  chose own colors\n"
            "        -hh         long help\n"
            "\nHelp: Enter 'xbs -hh' to get an overview.\n"
            "For on-line help, press key 'h' for the overview or use\n"
            "'help <cmd>' or '<cmd> ?' in the input line for information\n"
            "on a specific command (including possible options).\n"
            "Request the input line with key 'i'.\n"
            );
    printf ("\nSettings: geometry %dx%d%+d%+d, scale %.2f,\n"
            "color %s, autocolor %s, stippled %s, reverse %s\n ",
            hint.width,hint.height,hint.x,hint.y, igs,
            yn[color], yn[autocolor], yn[stippled], yn[reverse]
            
            );
    exit (0);
  }
  
  if (!strstr(inf,".")) strcat(inf, ".bs");

/* ----- read data file ------ */
  sprintf (curf,"%s ", inf);
  nframe=1;   
  strext (inmv, inf, "mv", 1);
  if (! readclusterdata(inf)) {
    printf ("Could not open input file %s\n", inf);
    exit (1);
  }
  if (natom<=80) usepixmap=1; 

/* ----- setup ---- */
  dpy = XOpenDisplay ("");
  if (! dpy) {
    printf ("Error: could not open display\n");
    exit(1);
  }
  screen = DefaultScreen (dpy);
  screenptr = DefaultScreenOfDisplay(dpy);
  bground = WhitePixel (dpy, screen);
  fground = BlackPixel (dpy, screen);

  if ((igeo & XValue) && (igeo & XNegative))
    hint.x=igx+WidthOfScreen(screenptr)-hint.width-18;
  if ((igeo & YValue) && (igeo & YNegative))
    hint.y=igy+HeightOfScreen(screenptr)-hint.height-34;

  hint.flags = PPosition | PSize;
  win = XCreateSimpleWindow (dpy, DefaultRootWindow(dpy),
                hint.x, hint.y, hint.width, hint.height, 
                0, 0, bground);
  midx=igw/2;
  midy=igh/2-20;

  iconmap = XCreateBitmapFromData(dpy, win,
      bs_icon_bits, bs_icon_width, bs_icon_height);

  XSetStandardProperties (dpy, win, wname, wname, iconmap, 
                          argv, argc, &hint);  

  gc = XCreateGC (dpy, win, 0, 0);
  XSetBackground (dpy, gc, bground);
  XSetForeground (dpy, gc, fground);
  XSelectInput (dpy, win, (KeyPressMask|ExposureMask|StructureNotifyMask)); 
  XMapRaised (dpy, win);
  drw=win;

/* ----- additional setup for graphics  ---- */
  font=XLoadFont (dpy, FONT);
  XSetFont (dpy, gc, font);
  gcbg = XCreateGC (dpy, win, 0, 0);
  XSetForeground (dpy, gcbg, bground);
  shadowgc = XCreateGC (dpy, win, 0, 0);
  XSetLineAttributes (dpy, shadowgc, SHADOW, 
                      LineSolid, CapRound, JoinBevel);
  XSetForeground (dpy, shadowgc, bground);
  labelgc = XCreateGC (dpy, win, 0, 0);
  XSetForeground (dpy, labelgc, fground);
  font=XLoadFont (dpy, LABFONT);
  XSetFont (dpy, labelgc, font);
  labbggc = XCreateGC (dpy, win, 0, 0);
  XSetLineAttributes (dpy, labbggc, 13, 
                      LineSolid, CapRound, JoinMiter);
  XSetForeground (dpy, labbggc, bground);

  lngc = XCreateGC (dpy, win, 0, 0);
  XSetLineAttributes (dpy, lngc, 1,
                      LineOnOffDash, CapRound, JoinBevel);


  cmap    = XDefaultColormap (dpy, screen);

  for (i=0;i<NPOINTS;i++) {
    phi=i*3.1415926/(NPOINTS-1.0);
    arc[i][0] = -sin(phi);
    arc[i][1] =  cos(phi);
  }

/* ----- allocate colors, set atoms and bonds ------ */
  if (autocolor) set_auto_colors();
  parse_all_colors ();
  if (color) 
    SetColors ();
  else {
    if (stippled) SetStippled4x4 ();
    else          SetSmoothGrays ();
  }

  natom = ball_list (ball, 10);
  nbond = stick_list (ball, stick);
  putframe (ball, 0);
  getframe (ball, 0);
  sprintf(frstr[0], "%s", " \0");
  

/* ----- create pixmaps for buffering and background ---- */
  depth = XDefaultDepth (dpy, screen);
  pixmap = XCreatePixmap (dpy, win, igw, igh, depth); 
  bgrmap = XCreatePixmap (dpy, win, igw, igh, depth); 
  XFillRectangle(dpy, bgrmap, gcbg, 0, 0, igw, igh); 

/* ----- start of main loop ---- */
  inpmode=0;
  finished = 0;
  num_print=0;
  count=0;
  iframe=0;
  keytype=K_NOP;
  strcpy(prfsave,prf);

  while (finished == 0) {
    XNextEvent (dpy, &ev);
    ixyz=0;
    replot=resetup=chginfo=0;
    strcpy (gmsg, "");
    strcpy (emsg, "");
    switch (ev.type) { 
      
    case Expose:
      if (ev.xexpose.count == 0) {
        if(!startup) {
          XCopyArea(dpy, pixmap, win, gc, 0, 0, igw, igh, 0, 0);
          if (inpmode) {
            clearline (win, 10, 8);
            showline (win, 10, 8, "Input: ", input, "_ ");
          }
          if (wrhelp>0) WriteHelp ();
        }
        else
          replot=1;
      }
      break;

    case ConfigureNotify:
      if (do_ConfigureNotify (&ev)) replot=1;
      if (startup) replot=0;
      break;

/* ----- process keypress events ----- */
    case KeyPress:
      strcpy (gmsg, "");
      strcpy (emsg, "");
      keytype=interpret_keypress (&ev, &inpmode, input, &ixyz, &alfa);
      switch (keytype) {
      case K_QUIT:  
        finished = 1;
        break;
      case K_REPLOT: 
        replot=1;
        break;
      case K_RESETUP:  
        resetup=1;
        break;
      case K_READ_MORE:   
        clearline (win, 10, 8);
        showline  (win, 10, 8, "Input: ", input, "_           ");
        break;
      case K_READ_DONE: 
        clearline(win, 10, 8);
        if (strlen(input)>0) {
          for (k=SVINP-1; k>1; k--) strcpy(svinput[k],svinput[k-1]); 
          strcpy(svinput[1],input);
          nsvline++;
        }
        interpret_input (input);
        break;
      case K_UPDATE:  
        update_from_file();
        break;
      }
      break;
    }  /* switch (ev.type) */

/* ----- repeat the setup steps ------- */
    if (resetup) {
      natom = ball_list (ball, 0);
      getframe (ball, iframe);
      nbond = stick_list (ball, stick);
      replot=1;
    }

/* ----- redraw the plot -------- */
    if (replot) {
      rotmat (ixyz, alfa*PI/180.0);
      bs_transform (natom, ball);

      if (usepixmap) {
        drw=pixmap;
        XCopyArea(dpy, bgrmap, pixmap, gc, 0, 0, igw, igh, 0, 0);
      }
      else {
        drw=win;
        if (wrinfo) WriteInfo (drw);
        if (wrhelp>0) WriteHelp ();
        XCopyArea(dpy, bgrmap, win, gc, 0, 0, igw, igh, 0, 0);
      }

      showline(win, 10, 8,  "Busy                    ", " "," ");
      bs_kernel(natom, ball, nbond, stick);  
      if (startup) showline(win, 10, 8, "Reading ", inmv, " ..");

      WriteStatus (drw);  
      if (wrinfo)   WriteInfo (drw);
      if (wrhelp>0) WriteHelp ();

      if (usepixmap) 
        XCopyArea(dpy, pixmap, win, gc, 0, 0, igw, igh, 0, 0);
      
      if (startup) {
        showline(win, 10, 8, "Reading ", inmv, " .. please wait");
        XFlush(dpy);  
        k=nframe;
        if (readclusterdata(inmv)) {
          sprintf(frstr[0], "%s", "start ..\0");
          sprintf (gmsg, "%d frames were read from %s", nframe-k, inmv);
          strcat (curf, inmv);
          WriteStatus (win);  
        } 
        else sprintf (gmsg, "No frames in %s", inmv);
        startup=0;
      } 

      if (! usepixmap) 
        XCopyArea(dpy, win, pixmap, gc, 0, 0, igw, igh, 0, 0);
      showline(win, 10, 8, "Done                          ", ""," "); 

      /* Discard extra keypress events so that rotation stops after
         key is released. Leave one for smooth motion. */
      i=0;
      while (XCheckTypedEvent(dpy, KeyPress, &ev1)) {i=1;}
      if (i==1) XPutBackEvent(dpy, &ev1);    
    } 

/* ----- handle messages, update info if needed -------- */
    if (strlen(emsg)>0) {
      clearline (win, 10, 8);
      showline(win, 10, 8, "+++ ", emsg, "");
      showline(pixmap, 10, 8, "+++ ", emsg, "");
      XBell (dpy, BELL_LEVEL);
    }
    else if (strlen(gmsg)>0) {
      clearline (win, 10, 8);
      showline(win, 10, 8, gmsg, "", "");
      showline(pixmap, 10, 8, gmsg, "", "");
    }

    if ( (!replot) && wrinfo && chginfo) WriteInfo (win);

  }    /* while */


/* ----- clean up and exit -------- */
  if (num_print>0) hardcopy_close();
  XFreeGC (dpy, gc);
  XDestroyWindow (dpy, win);
  XCloseDisplay (dpy);
}

/* ------- intepret_keypress subroutine ------ */
int interpret_keypress (XEvent *ev, int *inpmode, char input[], 
    int *ixyz, float *alfa)
{
  int count,l;
  char buff[8],msg[81];
  KeySym key;
  
  count = XLookupString (&ev->xkey, buff, 8, &key, 0);
  
  if(*inpmode) {
    l=strlen(input);
    if (key==XK_Up) {
      if (svline==0) strcpy (svinput[0], input);
      if (svline<nsvline-1) svline++; 
      strcpy (input, svinput[svline]); 
      return K_READ_MORE; 
    }
    if (key==XK_Down) {
      if (svline>0) svline--; 
      strcpy (input, svinput[svline]); 
      return K_READ_MORE; 
    }
    if (key==XK_Down) {strcpy (input, ""); return K_READ_MORE; }
    if (key==XK_Return) { *inpmode=0; return K_READ_DONE; }
    if (key==XK_BackSpace || key==XK_Left) {
      if(l>0) input[l-1]='\0'; return K_READ_MORE; 
    }
    if (count>0) {input[l]=buff[0]; input[l+1]='\0';}
    return K_READ_MORE;
  }

  if (key==XK_bracketright) {
    if (iframe==nframe-1) { sprintf(gmsg,"Last frame"); return K_NOP; }
    iframe=iframe+fstep; 
    if (iframe>=nframe) iframe=nframe-1; 
    return K_RESETUP; 
  }
  
  if (key==XK_bracketleft) {
    if (iframe==0) {sprintf(gmsg,"First frame"); return K_NOP; }
    iframe=iframe-fstep;
    if (iframe<=0) iframe=0; 
    return K_RESETUP; 
  }

  if (key==XK_backslash) {
    saveframe=iframe;
    sprintf(gmsg,"Marked frame %d", saveframe+1); 
    return K_NOP;
  }

  if (key==XK_bar) {
    if (saveframe==-99) {sprintf(emsg,"No frame was marked"); return K_NOP; }
    if (saveframe<0 || saveframe>=nframe) {
      sprintf(emsg,"Marked frame %d does not exist", saveframe+1); return K_NOP; }
    if (iframe==saveframe) {sprintf(gmsg,"Already at frame %d", saveframe+1); return K_NOP; }
    iframe=saveframe;
    sprintf(gmsg,"Go back to frame %d", saveframe+1); 
    return K_RESETUP;
  }
  
  if (key==XK_braceleft) {iframe=0; return K_RESETUP; }
  if (key==XK_braceright) {iframe=nframe-1; return K_RESETUP; }
  
  if (key==XK_Q) return K_QUIT;
  if (key==XK_U) return K_UPDATE;
  if (key==XK_h) { wrhelp=1-wrhelp; return K_REPLOT;}

  if (key==XK_i) {strcpy(input, ""); *inpmode = 1; svline=0; return K_READ_MORE; }

  *alfa=0; *ixyz=0; 
  if (key==XK_Right)   {*alfa =  dalfa; *ixyz=1; return K_REPLOT;}
  if (key==XK_Left)    {*alfa = -dalfa; *ixyz=1; return K_REPLOT;}
  if (key==XK_Up)      {*alfa = -dalfa; *ixyz=2; return K_REPLOT;}
  if (key==XK_Down)    {*alfa =  dalfa; *ixyz=2; return K_REPLOT;}
  if (key==XK_comma)   {*alfa =  dalfa; *ixyz=3; return K_REPLOT;}
  if (key==XK_period)  {*alfa = -dalfa; *ixyz=3; return K_REPLOT;}

  if (key==XK_p) {pmode++; if (pmode==3) pmode=0;  return K_REPLOT;}
  if (key==XK_P) {pmode--; if (pmode==-1) pmode=2; return K_REPLOT;}

  if (key==XK_d)       {dist0 = dist0*1.05 ; return K_REPLOT;}
  if (key==XK_D)       {dist0 = dist0/1.05 ; return K_REPLOT;}
  if (key==XK_r)       {return K_REPLOT;}
  if (key==XK_plus || key==XK_KP_Add)    
    {scale = scale*1.05; return K_REPLOT;}
  if (key==XK_minus || key==XK_KP_Subtract)   
    {scale = scale/1.05; return K_REPLOT;}
  
  if (key==XK_KP_6)   {taux = taux + dtaux; return K_REPLOT;}
  if (key==XK_KP_4)   {taux = taux - dtaux; return K_REPLOT;}
  if (key==XK_KP_8)   {tauy = tauy + dtauy; return K_REPLOT;}
  if (key==XK_KP_2)   {tauy = tauy - dtauy; return K_REPLOT;}
  if (key==XK_KP_7)   {taux = taux0; tauy = tauy0; return K_REPLOT;}
  if (key==XK_KP_Multiply) {
    taux0 = taux; tauy0 = tauy;
    sprintf(gmsg, "New home position: %.2f %.2f", taux0, tauy0);
    chginfo=1;
    return K_NOP;
  }    
  
  if (key==XK_l) {
    bline=1-bline; 
    if (withbonds) return K_REPLOT;
    chginfo=1;
    if (bline) sprintf (gmsg, "Bonds as lines       ");
    else       sprintf (gmsg, "Bonds as cylinders   ");
    return K_NOP;
  }
  
  if (key==XK_L) {
    showlines=showlines+1;
    if (showlines==3) showlines=0;
    chginfo=1;
    if (showlines==1) sprintf (gmsg, "Draw extra lines lines       ");
    if (showlines==2) sprintf (gmsg, "Dash extra lines lines       ");
    if (showlines==0) sprintf (gmsg, "Supress extra lines lines    ");
    if (nxline>0) return K_REPLOT;
  }
  
  if (key==XK_s) { shadow=1-shadow; return K_REPLOT; }

  if (key==XK_a) { showaxes=1-showaxes; return K_REPLOT; }
  
  if (key==XK_w) { wire=1-wire; return K_REPLOT; }

  if (key==XK_x) {
    chginfo=1;
    usepixmap=1-usepixmap;
    if(usepixmap) sprintf (gmsg, "Draw to pixmap buffer");
    else          sprintf (gmsg, "Draw to screen");
    chginfo=1;
    return K_NOP;
  }

  if (key==XK_space) {wrinfo=1-wrinfo; return K_REPLOT; }

  if (key==XK_b) { withbonds=1-withbonds; return K_REPLOT; }
  if (key==XK_n) { 
    numbers=numbers+1; if (numbers==3) numbers=0; return K_REPLOT;
  }
  if (key==XK_c) { coords=1-coords; return K_REPLOT; }
  if (key==XK_N) { bondnums=1-bondnums; return K_REPLOT;}
  if (key==XK_g) { grayvalues=1-grayvalues; return K_REPLOT;}
  return K_NOP;
}


/* ------- wln -----------------  */
void wln (char x[])
{
  int xx;

  if (!startup) {
    xx=xln;
    if (xx<1) xx=1;
    XDrawString (dpy, drw, labelgc,xx, 10*lnum, x, strlen(x)); 
    lnum++;
  }
  else
    printf ("%s\n", x);
  
}

/* ------- WriteHelp -----------------  */
void WriteHelp ()
{
  lnum=1;

  /* commands */
  xln=igw-250;
  wln(" ");
  wln("COMMANDS for input line:");
  wln("  help  cmd         - on-line help");
  wln("  inc   degrees     - rotation increment");
  wln("  pos   x y         - set position");
  wln("  dpos  dxy         - shift increment");
  wln("  dist  d           - set distance");
  wln("  rfac  fac         - scale all radii");
  wln("  bfac  fac         - scale all bonds");
  wln("  scale fac         - scale plot");
  wln("  gramp slope mid   - gray ramp");
  wln("  light x y z       - light direction");
  wln("  step  n           - set frame step");
  wln("  dup   x y z       - duplicate");
  wln("  cut   x y z a b   - planar cut");
  wln("  frm   n           - go to frame");
  wln("  color pat cname   - query or set color");
  wln("  save   fname      - save data");
  wln("  update fname      - update from file");
  wln("  print  fname      - postscript output");
  wln("  close             - close print file");

  /*  keys  */
  xln=igw-200;
  wln(" ");
  wln("KEYS (KP=Keypad):");
  wln("  i        activate input line");
  wln("  h        help");
  wln("  space    info");
  wln("  cursor   rotate R/L, U/D");
  wln("  , .      rotate in plane");
  wln("  + -      zoom");
  wln("  KP 8642  shift plot");
  wln("  KP 7     shift home");
  wln("  KP *     set home");
  wln("  r        redraw");
  wln("  n        atom numbers");
  wln("  c        coordinates");
  wln("  N        bond lengths");
  wln("  w        wire mode");
  wln("  g        gray/bw");
  wln("  b        bonds");
  wln("  l        cylinders/lines");
  wln("  L        extra lines");
  wln("  p        perspective");
  wln("  a        show axes");
  wln("  s        line shadows");
  wln("  x        pixmap buffer");
  wln("  d D      distance");
  wln("  [ ]      step frames fw/bk");
  wln("  { }      first/last frame");
  wln("  \\ |      mark/goto frame"); 
  wln("  U        update from file");
  wln("  Q        quit");
 
  /*  input  */
  xln=igw-250;
  wln(" ");
  wln("INPUT data format:");
  wln("  atom   label x y z ");
  wln("  spec   label radius color");
  wln("  bonds  lab1 lab2 min max radius color");
  wln("  frame  str   x1 ..   - add frame");
  wln("  tmat   t1 .. t9      - viewpoint");
  wln("Also commands which set parameters");
  
}

/* ------- WriteInfo -----------------  */
void WriteInfo (Drawable draw)
{
  int i;
  float x1,x2,y1,y2,z1,z2;
  char str[201],stt[201];
  char gmd[3][8] = {"std","ramp","light"};

  get_extent(&x1,&x2,&y1,&y2,&z1,&z2);
  if (natom==1) sprintf(str,"%d atom, ", natom);
  else          sprintf(str,"%d atoms, ", natom);
  if (nbond==1) sprintf(stt,"%d bond ", nbond);
  else          sprintf(stt,"%d bonds", nbond);
  showline(draw, 10, igh-20, "", str, stt);
  sprintf(str, "extent x %.2f to %.2f,  y %.2f to %.2f,  z %.2f to %.2f",
         x1,x2,y1,y2,z1,z2);
  showline(draw, 10, igh-30, "", str, "");
  sprintf(str, "tmat %6.3f %6.3f %6.3f %6.3f %6.3f %6.3f %6.3f %6.3f %6.3f",
          tmat[0][0], tmat[0][1], tmat[0][2], tmat[1][0], tmat[1][1],
          tmat[1][2], tmat[2][0], tmat[2][1], tmat[2][2]);
  showline(draw, 10, igh-40, "", str, "");
  sprintf(str, "dist %.2f, scale %.2f, rfac %.2f, bfac %.2f", 
         dist0,scale,radfac,bndfac);
  showline(draw, 10, igh-50, "", str, "");
  sprintf(str, "gmode %s, ramp,slope %.2f %.2f, light %.2f %.2f %.2f", 
         gmd[gmode], gslope, gz0, light[0],light[1],light[2]);
  showline(draw, 10, igh-60, "", str, "");
  sprintf(str, "pos (%.1f,%.1f), dpos %.1f, home (%.1f,%.1f)", 
          taux, tauy, dtaux, taux0, tauy0);
  showline(draw, 10, igh-70, "", str, "");
  sprintf(str, "color %d, reverse %d, stippled %d, pixmap %d, gray %d, "
          "bonds %d, lines %d",
          color, reverse, stippled, usepixmap, grayvalues, 
          withbonds, bline); 
  showline(draw, 10, igh-80, "", str, "");
  sprintf(str, "input %s %s, save %s, print %s, nprint=%d", 
         inf,inmv,outf,prf,num_print); 
  showline(draw, 10, igh-90, "", str, "");
}


/* ------- WriteStatus -----------------  */
void WriteStatus (Drawable draw)
{
  char pers[3][8] = {"off","pseudo","true"};
  char str[201];

  sprintf(str," %5.2f %5.2f %5.2f   inc=%.1f"
          "   d=%.2f   p=%s",
          tmat[2][0],tmat[2][1],tmat[2][2], dalfa, 
          dist0, pers[pmode]);

  showline(draw, 10, 20, "View:", str, "");
  sprintf(str,"Frame %3d of %d (step %d)  <%s>", 
          iframe+1, nframe, fstep, frstr[iframe]);
  showline(draw, 10, 44, "Files: ", curf, "");
  showline(draw, 10, 32, str, "", "");

}




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