text: /*
   * This file is part of the GROMACS molecular simulation package.
   *
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   * Copyright (c) 2001-2004, The GROMACS development team.
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   * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   * and including many others, as listed in the AUTHORS file in the
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   */
  #include "gmxpre.h"
  
  #include <cmath>
  #include <cstdio>
  #include <cstdlib>
  #include <cstring>
  
  #include <algorithm>
  
  #include "gromacs/commandline/pargs.h"
  #include "gromacs/fileio/writeps.h"
  #include "gromacs/gmxana/gmx_ana.h"
  #include "gromacs/math/vec.h"
  #include "gromacs/utility/arraysize.h"
  #include "gromacs/utility/cstringutil.h"
  #include "gromacs/utility/fatalerror.h"
  #include "gromacs/utility/smalloc.h"
  #include "gromacs/utility/strdb.h"
  
  static gmx_bool* bPhobics(int nres, char* resnm[])
  {
      int       i, nb;
      char**    cb;
      gmx_bool* bb;
  
      nb = get_lines("phbres.dat", &cb);
      snew(bb, nres);
  
      for (i = 0; (i < nres); i++)
      {
          if (search_str(nb, cb, resnm[i]) != -1)
          {
              bb[i] = TRUE;
          }
      }
      return bb;
  }
  
  static void wheel(const char* fn, int nres, char* resnm[], int r0, real rot0, char* title)
  {
      const real fontsize  = 16;
      const real gray      = 0.9;
      const real fontasp   = 0.6;
      const real fontwidth = fontsize * fontasp;
  
      int       i, sl, slen;
      real      ring, inner, outer;
      real      xc, yc, box;
      gmx_bool* bPh;
      char**    rnms;
      char      sign;
  
      inner = 75.0;
      slen  = 0;
      snew(rnms, nres);
      for (i = 0; (i < nres); i++)
      {
          snew(rnms[i], 256);
          sl   = std::strlen(resnm[i]);
          sign = resnm[i][sl - 1];
          if ((sign == '+') || (sign == '-'))
          {
              resnm[i][sl - 1] = '\0';
          }
          sprintf(rnms[i], "%s-%d", resnm[i], i + r0);
          if ((sign == '+') || (sign == '-'))
          {
              sl              = std::strlen(rnms[i]);
              rnms[i][sl]     = sign;
              rnms[i][sl + 1] = '\0';
          }
  
          slen = std::max(slen, static_cast<int>(std::strlen(rnms[i])));
      }
      ring  = (2 + slen) * fontwidth;
      outer = inner + ring;
      box   = inner * 1.5 + (1 + int{ nres / 18 }) * ring;
  
      bPh = bPhobics(nres, resnm);
  
      t_psdata out = ps_open(fn, 0, 0, 2.0 * box, 2.0 * box);
      xc           = box;
      yc           = box;
  
      ps_font(&out, Fonts::Helvetica, 1.5 * fontsize);
      ps_translate(&out, xc, yc);
      if (title)
      {
          ps_ctext(&out, 0, -fontsize * 1.5 / 2.0, title, eXCenter);
      }
      ps_font(&out, Fonts::Helvetica, fontsize);
      ps_rotate(&out, rot0);
      for (i = 0; (i < nres);)
      {
          if (bPh[i])
          {
              ps_color(&out, gray, gray, gray);
              ps_fillarcslice(&out, 0, 0, inner, outer, -10, 10);
              ps_color(&out, 0, 0, 0);
          }
          ps_arcslice(&out, 0, 0, inner, outer, -10, 10);
  
          ps_ctext(&out, inner + fontwidth, -fontsize / 2.0, rnms[i], eXLeft);
          ps_rotate(&out, -100);
          i++;
  
          if ((i % 18) == 0)
          {
              inner = outer;
              outer += ring;
          }
      }
      ps_close(&out);
  }
  
  static void wheel2(const char* fn, int nres, char* resnm[], real rot0, char* title)
  {
      const real fontsize  = 14;
      const real gray      = 0.9;
      const real fontasp   = 0.45;
      const int  angle     = 9;
      const real fontwidth = fontsize * fontasp;
  
      int  i, slen;
      real ring, inner, outer;
      real xc, yc, box;
  
      inner = 60.0;
      slen  = 0;
      for (i = 0; (i < nres); i++)
      {
          slen = std::max(slen, static_cast<int>(strlen(resnm[i])));
      }
      fprintf(stderr, "slen = %d\n", slen);
      ring  = slen * fontwidth;
      outer = inner + ring;
      box   = (1 + gmx::exactDiv(nres, 2 * angle)) * outer;
  
      t_psdata out = ps_open(fn, 0, 0, 2.0 * box, 2.0 * box);
      xc           = box;
      yc           = box;
  
      ps_font(&out, Fonts::Helvetica, 1.5 * fontsize);
      ps_translate(&out, xc, yc);
      ps_color(&out, 0, 0, 0);
      if (title)
      {
          ps_ctext(&out, 0, -fontsize * 1.5 / 2.0, title, eXCenter);
      }
      ps_font(&out, Fonts::Helvetica, fontsize);
  
      ps_rotate(&out, rot0);
      for (i = 0; (i < nres);)
      {
          if ((i % 5) == 4)
          {
              ps_color(&out, gray, gray, 1.0);
              ps_fillarcslice(&out, 0, 0, inner, outer, -angle, angle);
              ps_color(&out, 0, 0, 0);
          }
          ps_arcslice(&out, 0, 0, inner, outer, -angle, angle);
  
          ps_ctext(&out, inner + fontwidth, -fontsize / 2.0, resnm[i], eXLeft);
          ps_rotate(&out, -2 * angle);
          i++;
  
          if ((i % (2 * angle)) == 0)
          {
              inner = outer;
              outer += ring;
          }
      }
      ps_close(&out);
  }
  
  int gmx_wheel(int argc, char* argv[])
  {
      const char* desc[] = {
          "[THISMODULE] plots a helical wheel representation of your sequence.",
          "The input sequence is in the [REF].dat[ref] file where the first line contains",
          "the number of residues and each consecutive line contains a residue name."
      };
      gmx_output_env_t* oenv;
      real              rot0  = 0;
      gmx_bool          bNum  = TRUE;
      char*             title = nullptr;
      int               r0    = 1;
      t_pargs  pa[]  = { { "-r0", FALSE, etINT, { &r0 }, "The first residue number in the sequence" },
                       { "-rot0",
                         FALSE,
                         etREAL,
                         { &rot0 },
                         "Rotate around an angle initially (90 degrees makes sense)" },
                       { "-T",
                         FALSE,
                         etSTR,
                         { &title },
                         "Plot a title in the center of the wheel (must be shorter than 10 "
                         "characters, or it will overwrite the wheel)" },
                       { "-nn", FALSE, etBOOL, { &bNum }, "Toggle numbers" } };
      t_filenm fnm[] = { { efDAT, "-f", nullptr, ffREAD }, { efEPS, "-o", nullptr, ffWRITE } };
  #define NFILE asize(fnm)
  
      int    i, nres;
      char** resnm;
  
      if (!parse_common_args(&argc, argv, 0, NFILE, fnm, asize(pa), pa, asize(desc), desc, 0, nullptr, &oenv))
      {
          return 0;
      }
  
      for (i = 1; (i < argc); i++)
      {
          if (std::strcmp(argv[i], "-r0") == 0)
          {
              r0 = std::strtol(argv[++i], nullptr, 10);
              fprintf(stderr, "First residue is %d\n", r0);
          }
          else if (std::strcmp(argv[i], "-rot0") == 0)
          {
              rot0 = strtod(argv[++i], nullptr);
              fprintf(stderr, "Initial rotation is %g\n", rot0);
          }
          else if (std::strcmp(argv[i], "-T") == 0)
          {
              title = gmx_strdup(argv[++i]);
              fprintf(stderr, "Title will be '%s'\n", title);
          }
          else if (std::strcmp(argv[i], "-nn") == 0)
          {
              bNum = FALSE;
              fprintf(stderr, "No residue numbers\n");
          }
          else
          {
              gmx_fatal(FARGS, "Incorrect usage of option %s", argv[i]);
          }
      }
  
      nres = get_lines(ftp2fn(efDAT, NFILE, fnm), &resnm);
      if (bNum)
      {
          wheel(ftp2fn(efEPS, NFILE, fnm), nres, resnm, r0, rot0, title);
      }
      else
      {
          wheel2(ftp2fn(efEPS, NFILE, fnm), nres, resnm, rot0, title);
      }
  
      return 0;
  }
  