src/tools/gmx_wheel.c

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  38 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43 #include <stdio.h>
  44 #include <stdlib.h>
  45 #include "sysstuff.h"
  46 #include "physics.h"
  47 #include "string2.h"
  48 #include "typedefs.h"
  49 #include "smalloc.h"
  50 #include "macros.h"
  51 #include "vec.h"
  52 #include "xvgr.h"
  53 #include "pbc.h"
  54 #include "copyrite.h"
  55 #include "futil.h"
  56 #include "strdb.h"
  57 #include "statutil.h"
  58 #include "pbc.h"
  59 #include "index.h"
  60 #include "gstat.h"
  61 #include "gmx_fatal.h"
  62 #include "writeps.h"
  63 #include "strdb.h"
  64 #include "gmx_ana.h"
  65
  66 static gmx_bool *bPhobics(int nres,char *resnm[])
  67 {
  68   int  i,nb;
  69   char **cb;
  70   gmx_bool *bb;
  71
  72   nb=get_strings("phbres.dat",&cb);
  73   snew(bb,nres);
  74
  75   for(i=0; (i<nres); i++) {
  76     if (search_str(nb,cb,resnm[i]) != -1)
  77       bb[i]=TRUE;
  78   }
  79   return bb;
  80 }
  81
  82 void wheel(const char *fn,int nres,char *resnm[],int r0,real rot0,char *title)
  83 {
  84   const real fontsize  = 16;
  85   const real gray      = 0.9;
  86   const real fontasp   = 0.6;
  87   const real fontwidth = fontsize*fontasp;
  88
  89   t_psdata out;
  90   int  i,sl,slen;
  91   real ring,inner,outer;
  92   real xc,yc,box;
  93   gmx_bool *bPh;
  94   char **rnms;
  95   char sign;
  96
  97   inner=75.0;
  98   slen=0;
  99   snew(rnms,nres);
 100   for(i=0; (i<nres); i++) {
 101     snew(rnms[i],256);
 102     sl=strlen(resnm[i]);
 103     sign=resnm[i][sl-1];
 104     if ((sign == '+') || (sign == '-'))
 105       resnm[i][sl-1] = '\0';
 106     sprintf(rnms[i],"%s-%d",resnm[i],i+r0);
 107     if ((sign == '+') || (sign == '-')) {
 108       sl=strlen(rnms[i]);
 109       rnms[i][sl]=sign;
 110       rnms[i][sl+1]='\0';
 111     }
 112
 113     slen=max(slen,(int)strlen(rnms[i]));
 114   }
 115   ring=(2+slen)*fontwidth;
 116   outer=inner+ring;
 117   box=inner*1.5+(1+(nres / 18))*ring;
 118
 119   bPh=bPhobics(nres,resnm);
 120
 121   out=ps_open(fn,0,0,2.0*box,2.0*box);
 122   xc=box;
 123   yc=box;
 124
 125   ps_font(out,efontHELV,1.5*fontsize);
 126   ps_translate(out,xc,yc);
 127   if (title)
 128     ps_ctext(out,0,-fontsize*1.5/2.0,title,eXCenter);
 129   ps_font(out,efontHELV,fontsize);
 130   ps_rotate(out,rot0);
 131   for(i=0; (i<nres); ) {
 132     if (bPh[i]) {
 133       ps_color(out,gray,gray,gray);
 134       ps_fillarcslice(out,0,0,inner,outer,-10,10);
 135       ps_color(out,0,0,0);
 136     }
 137     ps_arcslice(out,0,0,inner,outer,-10,10);
 138
 139     ps_ctext(out,inner+fontwidth,-fontsize/2.0,rnms[i],eXLeft);
 140     ps_rotate(out,-100);
 141     i++;
 142
 143     if ((i % 18) == 0) {
 144       inner=outer;
 145       outer+=ring;
 146     }
 147   }
 148   ps_close(out);
 149 }
 150
 151 void wheel2(const char *fn,int nres,char *resnm[],int r0,real rot0,char *title)
 152 {
 153   const real fontsize  = 14;
 154   const real gray      = 0.9;
 155   const real fontasp   = 0.45;
 156   const int  angle     = 9;
 157   const real fontwidth = fontsize*fontasp;
 158
 159   t_psdata out;
 160   int  i,slen;
 161   real ring,inner,outer;
 162   real xc,yc,box;
 163
 164   inner=60.0;
 165   slen=0;
 166   for(i=0; (i<nres); i++) {
 167     slen=max(slen,(int)strlen(resnm[i]));
 168   }
 169   fprintf(stderr,"slen = %d\n",slen);
 170   ring=(slen)*fontwidth;
 171   outer=inner+ring;
 172   box=(1+(nres / (2*angle)))*outer;
 173
 174   out=ps_open(fn,0,0,2.0*box,2.0*box);
 175   xc=box;
 176   yc=box;
 177
 178   ps_font(out,efontHELV,1.5*fontsize);
 179   ps_translate(out,xc,yc);
 180   ps_color(out,0,0,0);
 181   if (title)
 182     ps_ctext(out,0,-fontsize*1.5/2.0,title,eXCenter);
 183   ps_font(out,efontHELV,fontsize);
 184
 185   ps_rotate(out,rot0);
 186   for(i=0; (i<nres); ) {
 187     if ((i % 5) == 4) {
 188       ps_color(out,gray,gray,1.0);
 189       ps_fillarcslice(out,0,0,inner,outer,-angle,angle);
 190       ps_color(out,0,0,0);
 191     }
 192     ps_arcslice(out,0,0,inner,outer,-angle,angle);
 193
 194     ps_ctext(out,inner+fontwidth,-fontsize/2.0,resnm[i],eXLeft);
 195     ps_rotate(out,-2*angle);
 196     i++;
 197
 198     if ((i % (2*angle)) == 0) {
 199       inner=outer;
 200       outer+=ring;
 201     }
 202   }
 203   ps_close(out);
 204 }
 205
 206 int gmx_wheel(int argc,char *argv[])
 207 {
 208   const char *desc[] = {
 209     "[TT]g_wheel[tt] plots a helical wheel representation of your sequence.",
 210     "The input sequence is in the [TT].dat[tt] file where the first line contains",
 211     "the number of residues and each consecutive line contains a residue "
 212     "name."
 213   };
 214   output_env_t oenv;
 215   static real rot0=0;
 216   static gmx_bool bNum=TRUE;
 217   static char *title=NULL;
 218   static int  r0=1;
 219   t_pargs pa [] = {
 220     { "-r0",  FALSE, etINT, {&r0},
 221       "The first residue number in the sequence" },
 222     { "-rot0",FALSE, etREAL,{&rot0},
 223       "Rotate around an angle initially (90 degrees makes sense)" },
 224     { "-T",   FALSE, etSTR, {&title},
 225       "Plot a title in the center of the wheel (must be shorter than 10 characters, or it will overwrite the wheel)" },
 226     { "-nn",  FALSE, etBOOL,{&bNum},
 227       "Toggle numbers" }
 228   };
 229   t_filenm  fnm[] = {
 230     { efDAT, "-f", NULL,  ffREAD  },
 231     { efEPS, "-o", NULL,  ffWRITE }
 232   };
 233 #define NFILE asize(fnm)
 234
 235   int  i,nres;
 236   char **resnm;
 237
 238   CopyRight(stderr,argv[0]);
 239   parse_common_args(&argc,argv,PCA_BE_NICE,NFILE,fnm,asize(pa),pa,
 240                     asize(desc),desc,0,NULL,&oenv);
 241
 242   for(i=1; (i<argc); i++) {
 243     if (strcmp(argv[i],"-r0") == 0) {
 244       r0=strtol(argv[++i],NULL,10);
 245       fprintf(stderr,"First residue is %d\n",r0);
 246     }
 247     else if (strcmp(argv[i],"-rot0") == 0) {
 248       rot0=strtod(argv[++i],NULL);
 249       fprintf(stderr,"Initial rotation is %g\n",rot0);
 250     }
 251     else if (strcmp(argv[i],"-T") == 0) {
 252       title=strdup(argv[++i]);
 253       fprintf(stderr,"Title will be '%s'\n",title);
 254     }
 255     else if (strcmp(argv[i],"-nn") == 0) {
 256       bNum=FALSE;
 257       fprintf(stderr,"No residue numbers\n");
 258     }
 259     else
 260       gmx_fatal(FARGS,"Incorrect usage of option %s",argv[i]);
 261   }
 262
 263   nres=get_lines(ftp2fn(efDAT,NFILE,fnm),&resnm);
 264   if (bNum)
 265     wheel(ftp2fn(efEPS,NFILE,fnm),nres,resnm,r0,rot0,title);
 266   else
 267     wheel2(ftp2fn(efEPS,NFILE,fnm),nres,resnm,r0,rot0,title);
 268
 269   thanx(stderr);
 270
 271   return 0;
 272 }