src/tools/wheel.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 2.0
  11  *
  12  * Copyright (c) 1991-1999
  13  * BIOSON Research Institute, Dept. of Biophysical Chemistry
  14  * University of Groningen, The Netherlands
  15  *
  16  * Please refer to:
  17  * GROMACS: A message-passing parallel molecular dynamics implementation
  18  * H.J.C. Berendsen, D. van der Spoel and R. van Drunen
  19  * Comp. Phys. Comm. 91, 43-56 (1995)
  20  *
  21  * Also check out our WWW page:
  22  * http://md.chem.rug.nl/~gmx
  23  * or e-mail to:
  24  * gromacs@chem.rug.nl
  25  *
  26  * And Hey:
  27  * Great Red Oystrich Makes All Chemists Sane
  28  */
  29 static char *SRCID_wheel_c = "$Id$";
  30
  31 #include <math.h>
  32 #include "sysstuff.h"
  33 #include "physics.h"
  34 #include "string2.h"
  35 #include "typedefs.h"
  36 #include "smalloc.h"
  37 #include "macros.h"
  38 #include "vec.h"
  39 #include "xvgr.h"
  40 #include "pbc.h"
  41 #include "copyrite.h"
  42 #include "futil.h"
  43 #include "strdb.h"
  44 #include "statutil.h"
  45 #include "pbc.h"
  46 #include "rdgroup.h"
  47 #include "gstat.h"
  48 #include "fatal.h"
  49 #include "writeps.h"
  50 #include "strdb.h"
  51
  52 bool *bPhobics(int nres,char *resnm[])
  53 {
  54   int  i,nb;
  55   char **cb;
  56   bool *bb;
  57
  58   nb=get_strings("phbres.dat",&cb);
  59   snew(bb,nres);
  60
  61   for(i=0; (i<nres); i++) {
  62     if (search_str(nb,cb,resnm[i]) != -1)
  63       bb[i]=TRUE;
  64   }
  65   return bb;
  66 }
  67
  68 void wheel(char *fn,int nres,char *resnm[],int r0,real rot0,char *title)
  69 {
  70   const real fontsize  = 16;
  71   const real gray      = 0.9;
  72   const real fontasp   = 0.6;
  73   const real fontwidth = fontsize*fontasp;
  74
  75   FILE *out;
  76   int  i,sl,slen;
  77   real ring,inner,outer;
  78   real xc,yc,box;
  79   bool *bPh;
  80   char **rnms;
  81   char sign;
  82
  83   inner=75.0;
  84   slen=0;
  85   snew(rnms,nres);
  86   for(i=0; (i<nres); i++) {
  87     snew(rnms[i],256);
  88     sl=strlen(resnm[i]);
  89     sign=resnm[i][sl-1];
  90     if ((sign == '+') || (sign == '-'))
  91       resnm[i][sl-1] = '\0';
  92     sprintf(rnms[i],"%s-%d",resnm[i],i+r0);
  93     if ((sign == '+') || (sign == '-')) {
  94       sl=strlen(rnms[i]);
  95       rnms[i][sl]=sign;
  96       rnms[i][sl+1]='\0';
  97     }
  98
  99     slen=max(slen,(int)strlen(rnms[i]));
 100   }
 101   ring=(2+slen)*fontwidth;
 102   outer=inner+ring;
 103   box=inner*1.5+(1+(nres / 18))*ring;
 104
 105   bPh=bPhobics(nres,resnm);
 106
 107   out=ps_open(fn,0,0,2.0*box,2.0*box);
 108   xc=box;
 109   yc=box;
 110
 111   ps_font(out,efontHELV,1.5*fontsize);
 112   ps_translate(out,xc,yc);
 113   if (title)
 114     ps_ctext(out,0,-fontsize*1.5/2.0,title,eXCenter);
 115   ps_font(out,efontHELV,fontsize);
 116
 117   fprintf(out,"%g rotate\n",rot0);
 118   for(i=0; (i<nres); ) {
 119     if (bPh[i]) {
 120       ps_color(out,gray,gray,gray);
 121       ps_fillarcslice(out,0,0,inner,outer,-10,10);
 122       ps_color(out,0,0,0);
 123     }
 124     ps_arcslice(out,0,0,inner,outer,-10,10);
 125
 126     ps_ctext(out,inner+fontwidth,-fontsize/2.0,rnms[i],eXLeft);
 127     fprintf(out,"-100 rotate\n");
 128     i++;
 129
 130     if ((i % 18) == 0) {
 131       inner=outer;
 132       outer+=ring;
 133     }
 134   }
 135   ps_close(out);
 136 }
 137
 138 void wheel2(char *fn,int nres,char *resnm[],int r0,real rot0,char *title)
 139 {
 140   const real fontsize  = 14;
 141   const real gray      = 0.9;
 142   const real fontasp   = 0.45;
 143   const int  angle     = 9;
 144   const real fontwidth = fontsize*fontasp;
 145
 146   FILE *out;
 147   int  i,slen;
 148   real ring,inner,outer;
 149   real xc,yc,box;
 150
 151   inner=60.0;
 152   slen=0;
 153   for(i=0; (i<nres); i++) {
 154     slen=max(slen,(int)strlen(resnm[i]));
 155   }
 156   fprintf(stderr,"slen = %d\n",slen);
 157   ring=(slen)*fontwidth;
 158   outer=inner+ring;
 159   box=(1+(nres / (2*angle)))*outer;
 160
 161   out=ps_open(fn,0,0,2.0*box,2.0*box);
 162   xc=box;
 163   yc=box;
 164
 165   ps_font(out,efontHELV,1.5*fontsize);
 166   ps_translate(out,xc,yc);
 167   ps_color(out,0,0,0);
 168   if (title)
 169     ps_ctext(out,0,-fontsize*1.5/2.0,title,eXCenter);
 170   ps_font(out,efontHELV,fontsize);
 171
 172   fprintf(out,"%g rotate\n",rot0);
 173   for(i=0; (i<nres); ) {
 174     if ((i % 5) == 4) {
 175       ps_color(out,gray,gray,1.0);
 176       ps_fillarcslice(out,0,0,inner,outer,-angle,angle);
 177       ps_color(out,0,0,0);
 178     }
 179     ps_arcslice(out,0,0,inner,outer,-angle,angle);
 180
 181     ps_ctext(out,inner+fontwidth,-fontsize/2.0,resnm[i],eXLeft);
 182     fprintf(out,"%d rotate\n",-2*angle);
 183     i++;
 184
 185     if ((i % (2*angle)) == 0) {
 186       inner=outer;
 187       outer+=ring;
 188     }
 189   }
 190   ps_close(out);
 191 }
 192
 193 int main(int argc,char *argv[])
 194 {
 195   static char *desc[] = {
 196     "wheel plots a helical wheel representation of your sequence."
 197     "The input sequence is in the .dat file where the first line contains",
 198     "the number of residues and each consecutive line contains a residue"
 199     "name."
 200   };
 201   static real rot0=0;
 202   static bool bNum=TRUE;
 203   static char *title=NULL;
 204   static int  r0=1;
 205   t_pargs pa [] = {
 206     { "-r0",  FALSE, etINT, {&r0},
 207       "The first residue number in the sequence" },
 208     { "-rot0",FALSE, etREAL,{&rot0},
 209       "Rotate around an angle initially (90 degrees makes sense)" },
 210     { "-T",   FALSE, etSTR, {&title},
 211       "Plot a title in the center of the wheel (must be shorter than 10 characters, or it will overwrite the wheel)" },
 212     { "-nn",  FALSE, etBOOL,{&bNum},
 213       "Toggle numbers" }
 214   };
 215   t_filenm  fnm[] = {
 216     { efDAT, "-f", NULL,  ffREAD  },
 217     { efEPS, "-o", NULL,  ffWRITE }
 218   };
 219 #define NFILE asize(fnm)
 220
 221   int  i,nres;
 222   char **resnm;
 223
 224   CopyRight(stderr,argv[0]);
 225   parse_common_args(&argc,argv,0,TRUE,NFILE,fnm,asize(pa),pa,
 226                     asize(desc),desc,0,NULL);
 227
 228   for(i=1; (i<argc); i++) {
 229     if (strcmp(argv[i],"-r0") == 0) {
 230       r0=atoi(argv[++i]);
 231       fprintf(stderr,"First residue is %d\n",r0);
 232     }
 233     else if (strcmp(argv[i],"-rot0") == 0) {
 234       rot0=atof(argv[++i]);
 235       fprintf(stderr,"Initial rotation is %g\n",rot0);
 236     }
 237     else if (strcmp(argv[i],"-T") == 0) {
 238       title=strdup(argv[++i]);
 239       fprintf(stderr,"Title will be '%s'\n",title);
 240     }
 241     else if (strcmp(argv[i],"-nn") == 0) {
 242       bNum=FALSE;
 243       fprintf(stderr,"No residue numbers\n");
 244     }
 245     else
 246       fatal_error(0,"Incorrect usage of option %s",argv[i]);
 247   }
 248
 249   nres=get_lines(ftp2fn(efDAT,NFILE,fnm),&resnm);
 250   if (bNum)
 251     wheel(ftp2fn(efEPS,NFILE,fnm),nres,resnm,r0,rot0,title);
 252   else
 253     wheel2(ftp2fn(efEPS,NFILE,fnm),nres,resnm,r0,rot0,title);
 254
 255   thanx(stdout);
 256
 257   return 0;
 258 }