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44 #include "gromacs/legacyheaders/typedefs.h"
45 #include "gromacs/utility/smalloc.h"
46 #include "gromacs/legacyheaders/macros.h"
47 #include "gromacs/math/vec.h"
49 #include "gromacs/utility/fatalerror.h"
52 #include "gromacs/commandline/pargs.h"
53 #include "gromacs/utility/cstringutil.h"
54 #include "gromacs/utility/futil.h"
55 #include "gromacs/fileio/strdb.h"
56 #include "gromacs/fileio/writeps.h"
58 static gmx_bool *bPhobics(int nres, char *resnm[])
64 nb = get_strings("phbres.dat", &cb);
67 for (i = 0; (i < nres); i++)
69 if (search_str(nb, cb, resnm[i]) != -1)
77 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;
86 real ring, inner, outer;
95 for (i = 0; (i < nres); i++)
98 sl = strlen(resnm[i]);
99 sign = resnm[i][sl-1];
100 if ((sign == '+') || (sign == '-'))
102 resnm[i][sl-1] = '\0';
104 sprintf(rnms[i], "%s-%d", resnm[i], i+r0);
105 if ((sign == '+') || (sign == '-'))
107 sl = strlen(rnms[i]);
109 rnms[i][sl+1] = '\0';
112 slen = max(slen, (int)strlen(rnms[i]));
114 ring = (2+slen)*fontwidth;
116 box = inner*1.5+(1+(nres / 18))*ring;
118 bPh = bPhobics(nres, resnm);
120 out = ps_open(fn, 0, 0, 2.0*box, 2.0*box);
124 ps_font(out, efontHELV, 1.5*fontsize);
125 ps_translate(out, xc, yc);
128 ps_ctext(out, 0, -fontsize*1.5/2.0, title, eXCenter);
130 ps_font(out, efontHELV, fontsize);
131 ps_rotate(out, rot0);
132 for (i = 0; (i < nres); )
136 ps_color(out, gray, gray, gray);
137 ps_fillarcslice(out, 0, 0, inner, outer, -10, 10);
138 ps_color(out, 0, 0, 0);
140 ps_arcslice(out, 0, 0, inner, outer, -10, 10);
142 ps_ctext(out, inner+fontwidth, -fontsize/2.0, rnms[i], eXLeft);
143 ps_rotate(out, -100);
155 void wheel2(const char *fn, int nres, char *resnm[], real rot0, char *title)
157 const real fontsize = 14;
158 const real gray = 0.9;
159 const real fontasp = 0.45;
161 const real fontwidth = fontsize*fontasp;
165 real ring, inner, outer;
170 for (i = 0; (i < nres); i++)
172 slen = max(slen, (int)strlen(resnm[i]));
174 fprintf(stderr, "slen = %d\n", slen);
175 ring = (slen)*fontwidth;
177 box = (1+(nres / (2*angle)))*outer;
179 out = ps_open(fn, 0, 0, 2.0*box, 2.0*box);
183 ps_font(out, efontHELV, 1.5*fontsize);
184 ps_translate(out, xc, yc);
185 ps_color(out, 0, 0, 0);
188 ps_ctext(out, 0, -fontsize*1.5/2.0, title, eXCenter);
190 ps_font(out, efontHELV, fontsize);
192 ps_rotate(out, rot0);
193 for (i = 0; (i < nres); )
197 ps_color(out, gray, gray, 1.0);
198 ps_fillarcslice(out, 0, 0, inner, outer, -angle, angle);
199 ps_color(out, 0, 0, 0);
201 ps_arcslice(out, 0, 0, inner, outer, -angle, angle);
203 ps_ctext(out, inner+fontwidth, -fontsize/2.0, resnm[i], eXLeft);
204 ps_rotate(out, -2*angle);
207 if ((i % (2*angle)) == 0)
216 int gmx_wheel(int argc, char *argv[])
218 const char *desc[] = {
219 "[THISMODULE] plots a helical wheel representation of your sequence.",
220 "The input sequence is in the [TT].dat[tt] file where the first line contains",
221 "the number of residues and each consecutive line contains a residue "
225 static real rot0 = 0;
226 static gmx_bool bNum = TRUE;
227 static char *title = NULL;
230 { "-r0", FALSE, etINT, {&r0},
231 "The first residue number in the sequence" },
232 { "-rot0", FALSE, etREAL, {&rot0},
233 "Rotate around an angle initially (90 degrees makes sense)" },
234 { "-T", FALSE, etSTR, {&title},
235 "Plot a title in the center of the wheel (must be shorter than 10 characters, or it will overwrite the wheel)" },
236 { "-nn", FALSE, etBOOL, {&bNum},
240 { efDAT, "-f", NULL, ffREAD },
241 { efEPS, "-o", NULL, ffWRITE }
243 #define NFILE asize(fnm)
248 if (!parse_common_args(&argc, argv, 0, NFILE, fnm, asize(pa), pa,
249 asize(desc), desc, 0, NULL, &oenv))
254 for (i = 1; (i < argc); i++)
256 if (strcmp(argv[i], "-r0") == 0)
258 r0 = strtol(argv[++i], NULL, 10);
259 fprintf(stderr, "First residue is %d\n", r0);
261 else if (strcmp(argv[i], "-rot0") == 0)
263 rot0 = strtod(argv[++i], NULL);
264 fprintf(stderr, "Initial rotation is %g\n", rot0);
266 else if (strcmp(argv[i], "-T") == 0)
268 title = gmx_strdup(argv[++i]);
269 fprintf(stderr, "Title will be '%s'\n", title);
271 else if (strcmp(argv[i], "-nn") == 0)
274 fprintf(stderr, "No residue numbers\n");
278 gmx_fatal(FARGS, "Incorrect usage of option %s", argv[i]);
282 nres = get_lines(ftp2fn(efDAT, NFILE, fnm), &resnm);
285 wheel(ftp2fn(efEPS, NFILE, fnm), nres, resnm, r0, rot0, title);
289 wheel2(ftp2fn(efEPS, NFILE, fnm), nres, resnm, rot0, title);