src/tools/gmx_wheel.c

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  35 #ifdef HAVE_CONFIG_H
  36 #include <config.h>
  37 #endif
  38
  39 #include <math.h>
  40 #include <stdio.h>
  41 #include <stdlib.h>
  42 #include "sysstuff.h"
  43 #include "physics.h"
  44 #include "string2.h"
  45 #include "typedefs.h"
  46 #include "smalloc.h"
  47 #include "macros.h"
  48 #include "vec.h"
  49 #include "xvgr.h"
  50 #include "pbc.h"
  51 #include "copyrite.h"
  52 #include "futil.h"
  53 #include "strdb.h"
  54 #include "statutil.h"
  55 #include "pbc.h"
  56 #include "index.h"
  57 #include "gstat.h"
  58 #include "gmx_fatal.h"
  59 #include "writeps.h"
  60 #include "strdb.h"
  61 #include "gmx_ana.h"
  62
  63 gmx_bool *bPhobics(int nres,char *resnm[])
  64 {
  65   int  i,nb;
  66   char **cb;
  67   gmx_bool *bb;
  68
  69   nb=get_strings("phbres.dat",&cb);
  70   snew(bb,nres);
  71
  72   for(i=0; (i<nres); i++) {
  73     if (search_str(nb,cb,resnm[i]) != -1)
  74       bb[i]=TRUE;
  75   }
  76   return bb;
  77 }
  78
  79 void wheel(const char *fn,int nres,char *resnm[],int r0,real rot0,char *title)
  80 {
  81   const real fontsize  = 16;
  82   const real gray      = 0.9;
  83   const real fontasp   = 0.6;
  84   const real fontwidth = fontsize*fontasp;
  85
  86   t_psdata out;
  87   int  i,sl,slen;
  88   real ring,inner,outer;
  89   real xc,yc,box;
  90   gmx_bool *bPh;
  91   char **rnms;
  92   char sign;
  93
  94   inner=75.0;
  95   slen=0;
  96   snew(rnms,nres);
  97   for(i=0; (i<nres); i++) {
  98     snew(rnms[i],256);
  99     sl=strlen(resnm[i]);
 100     sign=resnm[i][sl-1];
 101     if ((sign == '+') || (sign == '-'))
 102       resnm[i][sl-1] = '\0';
 103     sprintf(rnms[i],"%s-%d",resnm[i],i+r0);
 104     if ((sign == '+') || (sign == '-')) {
 105       sl=strlen(rnms[i]);
 106       rnms[i][sl]=sign;
 107       rnms[i][sl+1]='\0';
 108     }
 109
 110     slen=max(slen,(int)strlen(rnms[i]));
 111   }
 112   ring=(2+slen)*fontwidth;
 113   outer=inner+ring;
 114   box=inner*1.5+(1+(nres / 18))*ring;
 115
 116   bPh=bPhobics(nres,resnm);
 117
 118   out=ps_open(fn,0,0,2.0*box,2.0*box);
 119   xc=box;
 120   yc=box;
 121
 122   ps_font(out,efontHELV,1.5*fontsize);
 123   ps_translate(out,xc,yc);
 124   if (title)
 125     ps_ctext(out,0,-fontsize*1.5/2.0,title,eXCenter);
 126   ps_font(out,efontHELV,fontsize);
 127   ps_rotate(out,rot0);
 128   for(i=0; (i<nres); ) {
 129     if (bPh[i]) {
 130       ps_color(out,gray,gray,gray);
 131       ps_fillarcslice(out,0,0,inner,outer,-10,10);
 132       ps_color(out,0,0,0);
 133     }
 134     ps_arcslice(out,0,0,inner,outer,-10,10);
 135
 136     ps_ctext(out,inner+fontwidth,-fontsize/2.0,rnms[i],eXLeft);
 137     ps_rotate(out,-100);
 138     i++;
 139
 140     if ((i % 18) == 0) {
 141       inner=outer;
 142       outer+=ring;
 143     }
 144   }
 145   ps_close(out);
 146 }
 147
 148 void wheel2(const char *fn,int nres,char *resnm[],int r0,real rot0,char *title)
 149 {
 150   const real fontsize  = 14;
 151   const real gray      = 0.9;
 152   const real fontasp   = 0.45;
 153   const int  angle     = 9;
 154   const real fontwidth = fontsize*fontasp;
 155
 156   t_psdata out;
 157   int  i,slen;
 158   real ring,inner,outer;
 159   real xc,yc,box;
 160
 161   inner=60.0;
 162   slen=0;
 163   for(i=0; (i<nres); i++) {
 164     slen=max(slen,(int)strlen(resnm[i]));
 165   }
 166   fprintf(stderr,"slen = %d\n",slen);
 167   ring=(slen)*fontwidth;
 168   outer=inner+ring;
 169   box=(1+(nres / (2*angle)))*outer;
 170
 171   out=ps_open(fn,0,0,2.0*box,2.0*box);
 172   xc=box;
 173   yc=box;
 174
 175   ps_font(out,efontHELV,1.5*fontsize);
 176   ps_translate(out,xc,yc);
 177   ps_color(out,0,0,0);
 178   if (title)
 179     ps_ctext(out,0,-fontsize*1.5/2.0,title,eXCenter);
 180   ps_font(out,efontHELV,fontsize);
 181
 182   ps_rotate(out,rot0);
 183   for(i=0; (i<nres); ) {
 184     if ((i % 5) == 4) {
 185       ps_color(out,gray,gray,1.0);
 186       ps_fillarcslice(out,0,0,inner,outer,-angle,angle);
 187       ps_color(out,0,0,0);
 188     }
 189     ps_arcslice(out,0,0,inner,outer,-angle,angle);
 190
 191     ps_ctext(out,inner+fontwidth,-fontsize/2.0,resnm[i],eXLeft);
 192     ps_rotate(out,-2*angle);
 193     i++;
 194
 195     if ((i % (2*angle)) == 0) {
 196       inner=outer;
 197       outer+=ring;
 198     }
 199   }
 200   ps_close(out);
 201 }
 202
 203 int gmx_wheel(int argc,char *argv[])
 204 {
 205   const char *desc[] = {
 206     "wheel plots a helical wheel representation of your sequence.",
 207     "The input sequence is in the .dat file where the first line contains",
 208     "the number of residues and each consecutive line contains a residue"
 209     "name."
 210   };
 211   output_env_t oenv;
 212   static real rot0=0;
 213   static gmx_bool bNum=TRUE;
 214   static char *title=NULL;
 215   static int  r0=1;
 216   t_pargs pa [] = {
 217     { "-r0",  FALSE, etINT, {&r0},
 218       "The first residue number in the sequence" },
 219     { "-rot0",FALSE, etREAL,{&rot0},
 220       "Rotate around an angle initially (90 degrees makes sense)" },
 221     { "-T",   FALSE, etSTR, {&title},
 222       "Plot a title in the center of the wheel (must be shorter than 10 characters, or it will overwrite the wheel)" },
 223     { "-nn",  FALSE, etBOOL,{&bNum},
 224       "Toggle numbers" }
 225   };
 226   t_filenm  fnm[] = {
 227     { efDAT, "-f", NULL,  ffREAD  },
 228     { efEPS, "-o", NULL,  ffWRITE }
 229   };
 230 #define NFILE asize(fnm)
 231
 232   int  i,nres;
 233   char **resnm;
 234
 235   CopyRight(stderr,argv[0]);
 236   parse_common_args(&argc,argv,PCA_BE_NICE,NFILE,fnm,asize(pa),pa,
 237                     asize(desc),desc,0,NULL,&oenv);
 238
 239   for(i=1; (i<argc); i++) {
 240     if (strcmp(argv[i],"-r0") == 0) {
 241       r0=strtol(argv[++i],NULL,10);
 242       fprintf(stderr,"First residue is %d\n",r0);
 243     }
 244     else if (strcmp(argv[i],"-rot0") == 0) {
 245       rot0=strtod(argv[++i],NULL);
 246       fprintf(stderr,"Initial rotation is %g\n",rot0);
 247     }
 248     else if (strcmp(argv[i],"-T") == 0) {
 249       title=strdup(argv[++i]);
 250       fprintf(stderr,"Title will be '%s'\n",title);
 251     }
 252     else if (strcmp(argv[i],"-nn") == 0) {
 253       bNum=FALSE;
 254       fprintf(stderr,"No residue numbers\n");
 255     }
 256     else
 257       gmx_fatal(FARGS,"Incorrect usage of option %s",argv[i]);
 258   }
 259
 260   nres=get_lines(ftp2fn(efDAT,NFILE,fnm),&resnm);
 261   if (bNum)
 262     wheel(ftp2fn(efEPS,NFILE,fnm),nres,resnm,r0,rot0,title);
 263   else
 264     wheel2(ftp2fn(efEPS,NFILE,fnm),nres,resnm,r0,rot0,title);
 265
 266   thanx(stderr);
 267
 268   return 0;
 269 }