src/tools/wheel.c

   1 /*
   2  * $Id$
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   4  *                This source code is part of
   5  *
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  10  *                        VERSION 3.1
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  12  * This program is free software; you can redistribute it and/or
  13  * modify it under the terms of the GNU General Public License
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  15  * of the License, or (at your option) any later version.
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  31  */
  32 static char *SRCID_wheel_c = "$Id$";
  33 #include <math.h>
  34 #include "sysstuff.h"
  35 #include "physics.h"
  36 #include "string2.h"
  37 #include "typedefs.h"
  38 #include "smalloc.h"
  39 #include "macros.h"
  40 #include "vec.h"
  41 #include "xvgr.h"
  42 #include "pbc.h"
  43 #include "copyrite.h"
  44 #include "futil.h"
  45 #include "strdb.h"
  46 #include "statutil.h"
  47 #include "pbc.h"
  48 #include "rdgroup.h"
  49 #include "gstat.h"
  50 #include "fatal.h"
  51 #include "writeps.h"
  52 #include "strdb.h"
  53
  54 bool *bPhobics(int nres,char *resnm[])
  55 {
  56   int  i,nb;
  57   char **cb;
  58   bool *bb;
  59
  60   nb=get_strings("phbres.dat",&cb);
  61   snew(bb,nres);
  62
  63   for(i=0; (i<nres); i++) {
  64     if (search_str(nb,cb,resnm[i]) != -1)
  65       bb[i]=TRUE;
  66   }
  67   return bb;
  68 }
  69
  70 void wheel(char *fn,int nres,char *resnm[],int r0,real rot0,char *title)
  71 {
  72   const real fontsize  = 16;
  73   const real gray      = 0.9;
  74   const real fontasp   = 0.6;
  75   const real fontwidth = fontsize*fontasp;
  76
  77   FILE *out;
  78   int  i,sl,slen;
  79   real ring,inner,outer;
  80   real xc,yc,box;
  81   bool *bPh;
  82   char **rnms;
  83   char sign;
  84
  85   inner=75.0;
  86   slen=0;
  87   snew(rnms,nres);
  88   for(i=0; (i<nres); i++) {
  89     snew(rnms[i],256);
  90     sl=strlen(resnm[i]);
  91     sign=resnm[i][sl-1];
  92     if ((sign == '+') || (sign == '-'))
  93       resnm[i][sl-1] = '\0';
  94     sprintf(rnms[i],"%s-%d",resnm[i],i+r0);
  95     if ((sign == '+') || (sign == '-')) {
  96       sl=strlen(rnms[i]);
  97       rnms[i][sl]=sign;
  98       rnms[i][sl+1]='\0';
  99     }
 100
 101     slen=max(slen,(int)strlen(rnms[i]));
 102   }
 103   ring=(2+slen)*fontwidth;
 104   outer=inner+ring;
 105   box=inner*1.5+(1+(nres / 18))*ring;
 106
 107   bPh=bPhobics(nres,resnm);
 108
 109   out=ps_open(fn,0,0,2.0*box,2.0*box);
 110   xc=box;
 111   yc=box;
 112
 113   ps_font(out,efontHELV,1.5*fontsize);
 114   ps_translate(out,xc,yc);
 115   if (title)
 116     ps_ctext(out,0,-fontsize*1.5/2.0,title,eXCenter);
 117   ps_font(out,efontHELV,fontsize);
 118
 119   fprintf(out,"%g rotate\n",rot0);
 120   for(i=0; (i<nres); ) {
 121     if (bPh[i]) {
 122       ps_color(out,gray,gray,gray);
 123       ps_fillarcslice(out,0,0,inner,outer,-10,10);
 124       ps_color(out,0,0,0);
 125     }
 126     ps_arcslice(out,0,0,inner,outer,-10,10);
 127
 128     ps_ctext(out,inner+fontwidth,-fontsize/2.0,rnms[i],eXLeft);
 129     fprintf(out,"-100 rotate\n");
 130     i++;
 131
 132     if ((i % 18) == 0) {
 133       inner=outer;
 134       outer+=ring;
 135     }
 136   }
 137   ps_close(out);
 138 }
 139
 140 void wheel2(char *fn,int nres,char *resnm[],int r0,real rot0,char *title)
 141 {
 142   const real fontsize  = 14;
 143   const real gray      = 0.9;
 144   const real fontasp   = 0.45;
 145   const int  angle     = 9;
 146   const real fontwidth = fontsize*fontasp;
 147
 148   FILE *out;
 149   int  i,slen;
 150   real ring,inner,outer;
 151   real xc,yc,box;
 152
 153   inner=60.0;
 154   slen=0;
 155   for(i=0; (i<nres); i++) {
 156     slen=max(slen,(int)strlen(resnm[i]));
 157   }
 158   fprintf(stderr,"slen = %d\n",slen);
 159   ring=(slen)*fontwidth;
 160   outer=inner+ring;
 161   box=(1+(nres / (2*angle)))*outer;
 162
 163   out=ps_open(fn,0,0,2.0*box,2.0*box);
 164   xc=box;
 165   yc=box;
 166
 167   ps_font(out,efontHELV,1.5*fontsize);
 168   ps_translate(out,xc,yc);
 169   ps_color(out,0,0,0);
 170   if (title)
 171     ps_ctext(out,0,-fontsize*1.5/2.0,title,eXCenter);
 172   ps_font(out,efontHELV,fontsize);
 173
 174   fprintf(out,"%g rotate\n",rot0);
 175   for(i=0; (i<nres); ) {
 176     if ((i % 5) == 4) {
 177       ps_color(out,gray,gray,1.0);
 178       ps_fillarcslice(out,0,0,inner,outer,-angle,angle);
 179       ps_color(out,0,0,0);
 180     }
 181     ps_arcslice(out,0,0,inner,outer,-angle,angle);
 182
 183     ps_ctext(out,inner+fontwidth,-fontsize/2.0,resnm[i],eXLeft);
 184     fprintf(out,"%d rotate\n",-2*angle);
 185     i++;
 186
 187     if ((i % (2*angle)) == 0) {
 188       inner=outer;
 189       outer+=ring;
 190     }
 191   }
 192   ps_close(out);
 193 }
 194
 195 int main(int argc,char *argv[])
 196 {
 197   static char *desc[] = {
 198     "wheel plots a helical wheel representation of your sequence."
 199     "The input sequence is in the .dat file where the first line contains",
 200     "the number of residues and each consecutive line contains a residue"
 201     "name."
 202   };
 203   static real rot0=0;
 204   static bool bNum=TRUE;
 205   static char *title=NULL;
 206   static int  r0=1;
 207   t_pargs pa [] = {
 208     { "-r0",  FALSE, etINT, {&r0},
 209       "The first residue number in the sequence" },
 210     { "-rot0",FALSE, etREAL,{&rot0},
 211       "Rotate around an angle initially (90 degrees makes sense)" },
 212     { "-T",   FALSE, etSTR, {&title},
 213       "Plot a title in the center of the wheel (must be shorter than 10 characters, or it will overwrite the wheel)" },
 214     { "-nn",  FALSE, etBOOL,{&bNum},
 215       "Toggle numbers" }
 216   };
 217   t_filenm  fnm[] = {
 218     { efDAT, "-f", NULL,  ffREAD  },
 219     { efEPS, "-o", NULL,  ffWRITE }
 220   };
 221 #define NFILE asize(fnm)
 222
 223   int  i,nres;
 224   char **resnm;
 225
 226   CopyRight(stderr,argv[0]);
 227   parse_common_args(&argc,argv,PCA_BE_NICE,NFILE,fnm,asize(pa),pa,
 228                     asize(desc),desc,0,NULL);
 229
 230   for(i=1; (i<argc); i++) {
 231     if (strcmp(argv[i],"-r0") == 0) {
 232       r0=atoi(argv[++i]);
 233       fprintf(stderr,"First residue is %d\n",r0);
 234     }
 235     else if (strcmp(argv[i],"-rot0") == 0) {
 236       rot0=atof(argv[++i]);
 237       fprintf(stderr,"Initial rotation is %g\n",rot0);
 238     }
 239     else if (strcmp(argv[i],"-T") == 0) {
 240       title=strdup(argv[++i]);
 241       fprintf(stderr,"Title will be '%s'\n",title);
 242     }
 243     else if (strcmp(argv[i],"-nn") == 0) {
 244       bNum=FALSE;
 245       fprintf(stderr,"No residue numbers\n");
 246     }
 247     else
 248       fatal_error(0,"Incorrect usage of option %s",argv[i]);
 249   }
 250
 251   nres=get_lines(ftp2fn(efDAT,NFILE,fnm),&resnm);
 252   if (bNum)
 253     wheel(ftp2fn(efEPS,NFILE,fnm),nres,resnm,r0,rot0,title);
 254   else
 255     wheel2(ftp2fn(efEPS,NFILE,fnm),nres,resnm,r0,rot0,title);
 256
 257   thanx(stderr);
 258
 259   return 0;
 260 }