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46 #include "gromacs/commandline/pargs.h"
47 #include "gromacs/fileio/writeps.h"
48 #include "gromacs/gmxana/gmx_ana.h"
49 #include "gromacs/gmxana/gstat.h"
50 #include "gromacs/math/vec.h"
51 #include "gromacs/utility/arraysize.h"
52 #include "gromacs/utility/cstringutil.h"
53 #include "gromacs/utility/fatalerror.h"
54 #include "gromacs/utility/futil.h"
55 #include "gromacs/utility/smalloc.h"
56 #include "gromacs/utility/strdb.h"
58 static gmx_bool* bPhobics(int nres, char* resnm[])
64 nb = get_lines("phbres.dat", &cb);
67 for (i = 0; (i < nres); i++)
69 if (search_str(nb, cb, resnm[i]) != -1)
77 static void wheel(const char* fn, int nres, char* resnm[], int r0, real rot0, char* title)
79 const real fontsize = 16;
80 const real gray = 0.9;
81 const real fontasp = 0.6;
82 const real fontwidth = fontsize * fontasp;
85 real ring, inner, outer;
94 for (i = 0; (i < nres); i++)
97 sl = std::strlen(resnm[i]);
98 sign = resnm[i][sl - 1];
99 if ((sign == '+') || (sign == '-'))
101 resnm[i][sl - 1] = '\0';
103 sprintf(rnms[i], "%s-%d", resnm[i], i + r0);
104 if ((sign == '+') || (sign == '-'))
106 sl = std::strlen(rnms[i]);
108 rnms[i][sl + 1] = '\0';
111 slen = std::max(slen, static_cast<int>(std::strlen(rnms[i])));
113 ring = (2 + slen) * fontwidth;
114 outer = inner + ring;
115 box = inner * 1.5 + (1 + int{ nres / 18 }) * ring;
117 bPh = bPhobics(nres, resnm);
119 t_psdata out = ps_open(fn, 0, 0, 2.0 * box, 2.0 * box);
123 ps_font(&out, efontHELV, 1.5 * fontsize);
124 ps_translate(&out, xc, yc);
127 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);)
135 ps_color(&out, gray, gray, gray);
136 ps_fillarcslice(&out, 0, 0, inner, outer, -10, 10);
137 ps_color(&out, 0, 0, 0);
139 ps_arcslice(&out, 0, 0, inner, outer, -10, 10);
141 ps_ctext(&out, inner + fontwidth, -fontsize / 2.0, rnms[i], eXLeft);
142 ps_rotate(&out, -100);
154 static void wheel2(const char* fn, int nres, char* resnm[], real rot0, char* title)
156 const real fontsize = 14;
157 const real gray = 0.9;
158 const real fontasp = 0.45;
160 const real fontwidth = fontsize * fontasp;
163 real ring, inner, outer;
168 for (i = 0; (i < nres); i++)
170 slen = std::max(slen, static_cast<int>(strlen(resnm[i])));
172 fprintf(stderr, "slen = %d\n", slen);
173 ring = slen * fontwidth;
174 outer = inner + ring;
175 box = (1 + gmx::exactDiv(nres, 2 * angle)) * outer;
177 t_psdata out = ps_open(fn, 0, 0, 2.0 * box, 2.0 * box);
181 ps_font(&out, efontHELV, 1.5 * fontsize);
182 ps_translate(&out, xc, yc);
183 ps_color(&out, 0, 0, 0);
186 ps_ctext(&out, 0, -fontsize * 1.5 / 2.0, title, eXCenter);
188 ps_font(&out, efontHELV, fontsize);
190 ps_rotate(&out, rot0);
191 for (i = 0; (i < nres);)
195 ps_color(&out, gray, gray, 1.0);
196 ps_fillarcslice(&out, 0, 0, inner, outer, -angle, angle);
197 ps_color(&out, 0, 0, 0);
199 ps_arcslice(&out, 0, 0, inner, outer, -angle, angle);
201 ps_ctext(&out, inner + fontwidth, -fontsize / 2.0, resnm[i], eXLeft);
202 ps_rotate(&out, -2 * angle);
205 if ((i % (2 * angle)) == 0)
214 int gmx_wheel(int argc, char* argv[])
216 const char* desc[] = {
217 "[THISMODULE] plots a helical wheel representation of your sequence.",
218 "The input sequence is in the [REF].dat[ref] file where the first line contains",
219 "the number of residues and each consecutive line contains a residue "
222 gmx_output_env_t* oenv;
223 static real rot0 = 0;
224 static gmx_bool bNum = TRUE;
225 static char* title = nullptr;
227 t_pargs pa[] = { { "-r0", FALSE, etINT, { &r0 }, "The first residue number in the sequence" },
232 "Rotate around an angle initially (90 degrees makes sense)" },
237 "Plot a title in the center of the wheel (must be shorter than 10 "
238 "characters, or it will overwrite the wheel)" },
239 { "-nn", FALSE, etBOOL, { &bNum }, "Toggle numbers" } };
240 t_filenm fnm[] = { { efDAT, "-f", nullptr, ffREAD }, { efEPS, "-o", nullptr, ffWRITE } };
241 #define NFILE asize(fnm)
246 if (!parse_common_args(&argc, argv, 0, NFILE, fnm, asize(pa), pa, asize(desc), desc, 0, nullptr, &oenv))
251 for (i = 1; (i < argc); i++)
253 if (std::strcmp(argv[i], "-r0") == 0)
255 r0 = std::strtol(argv[++i], nullptr, 10);
256 fprintf(stderr, "First residue is %d\n", r0);
258 else if (std::strcmp(argv[i], "-rot0") == 0)
260 rot0 = strtod(argv[++i], nullptr);
261 fprintf(stderr, "Initial rotation is %g\n", rot0);
263 else if (std::strcmp(argv[i], "-T") == 0)
265 title = gmx_strdup(argv[++i]);
266 fprintf(stderr, "Title will be '%s'\n", title);
268 else if (std::strcmp(argv[i], "-nn") == 0)
271 fprintf(stderr, "No residue numbers\n");
275 gmx_fatal(FARGS, "Incorrect usage of option %s", argv[i]);
279 nres = get_lines(ftp2fn(efDAT, NFILE, fnm), &resnm);
282 wheel(ftp2fn(efEPS, NFILE, fnm), nres, resnm, r0, rot0, title);
286 wheel2(ftp2fn(efEPS, NFILE, fnm), nres, resnm, rot0, title);