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47 #include "gromacs/utility/smalloc.h"
49 #include "gromacs/math/vec.h"
51 #include "gromacs/utility/fatalerror.h"
54 #include "gromacs/commandline/pargs.h"
55 #include "gromacs/utility/futil.h"
56 #include "gromacs/fileio/strdb.h"
57 #include "gromacs/fileio/writeps.h"
59 static gmx_bool *bPhobics(int nres, char *resnm[])
65 nb = get_strings("phbres.dat", &cb);
68 for (i = 0; (i < nres); i++)
70 if (search_str(nb, cb, resnm[i]) != -1)
78 void wheel(const char *fn, int nres, char *resnm[], int r0, real rot0, char *title)
80 const real fontsize = 16;
81 const real gray = 0.9;
82 const real fontasp = 0.6;
83 const real fontwidth = fontsize*fontasp;
87 real ring, inner, outer;
96 for (i = 0; (i < nres); i++)
99 sl = strlen(resnm[i]);
100 sign = resnm[i][sl-1];
101 if ((sign == '+') || (sign == '-'))
103 resnm[i][sl-1] = '\0';
105 sprintf(rnms[i], "%s-%d", resnm[i], i+r0);
106 if ((sign == '+') || (sign == '-'))
108 sl = strlen(rnms[i]);
110 rnms[i][sl+1] = '\0';
113 slen = max(slen, (int)strlen(rnms[i]));
115 ring = (2+slen)*fontwidth;
117 box = inner*1.5+(1+(nres / 18))*ring;
119 bPh = bPhobics(nres, resnm);
121 out = ps_open(fn, 0, 0, 2.0*box, 2.0*box);
125 ps_font(out, efontHELV, 1.5*fontsize);
126 ps_translate(out, xc, yc);
129 ps_ctext(out, 0, -fontsize*1.5/2.0, title, eXCenter);
131 ps_font(out, efontHELV, fontsize);
132 ps_rotate(out, rot0);
133 for (i = 0; (i < nres); )
137 ps_color(out, gray, gray, gray);
138 ps_fillarcslice(out, 0, 0, inner, outer, -10, 10);
139 ps_color(out, 0, 0, 0);
141 ps_arcslice(out, 0, 0, inner, outer, -10, 10);
143 ps_ctext(out, inner+fontwidth, -fontsize/2.0, rnms[i], eXLeft);
144 ps_rotate(out, -100);
156 void wheel2(const char *fn, int nres, char *resnm[], real rot0, char *title)
158 const real fontsize = 14;
159 const real gray = 0.9;
160 const real fontasp = 0.45;
162 const real fontwidth = fontsize*fontasp;
166 real ring, inner, outer;
171 for (i = 0; (i < nres); i++)
173 slen = max(slen, (int)strlen(resnm[i]));
175 fprintf(stderr, "slen = %d\n", slen);
176 ring = (slen)*fontwidth;
178 box = (1+(nres / (2*angle)))*outer;
180 out = ps_open(fn, 0, 0, 2.0*box, 2.0*box);
184 ps_font(out, efontHELV, 1.5*fontsize);
185 ps_translate(out, xc, yc);
186 ps_color(out, 0, 0, 0);
189 ps_ctext(out, 0, -fontsize*1.5/2.0, title, eXCenter);
191 ps_font(out, efontHELV, fontsize);
193 ps_rotate(out, rot0);
194 for (i = 0; (i < nres); )
198 ps_color(out, gray, gray, 1.0);
199 ps_fillarcslice(out, 0, 0, inner, outer, -angle, angle);
200 ps_color(out, 0, 0, 0);
202 ps_arcslice(out, 0, 0, inner, outer, -angle, angle);
204 ps_ctext(out, inner+fontwidth, -fontsize/2.0, resnm[i], eXLeft);
205 ps_rotate(out, -2*angle);
208 if ((i % (2*angle)) == 0)
217 int gmx_wheel(int argc, char *argv[])
219 const char *desc[] = {
220 "[THISMODULE] plots a helical wheel representation of your sequence.",
221 "The input sequence is in the [TT].dat[tt] file where the first line contains",
222 "the number of residues and each consecutive line contains a residue "
226 static real rot0 = 0;
227 static gmx_bool bNum = TRUE;
228 static char *title = NULL;
231 { "-r0", FALSE, etINT, {&r0},
232 "The first residue number in the sequence" },
233 { "-rot0", FALSE, etREAL, {&rot0},
234 "Rotate around an angle initially (90 degrees makes sense)" },
235 { "-T", FALSE, etSTR, {&title},
236 "Plot a title in the center of the wheel (must be shorter than 10 characters, or it will overwrite the wheel)" },
237 { "-nn", FALSE, etBOOL, {&bNum},
241 { efDAT, "-f", NULL, ffREAD },
242 { efEPS, "-o", NULL, ffWRITE }
244 #define NFILE asize(fnm)
249 if (!parse_common_args(&argc, argv, PCA_BE_NICE, NFILE, fnm, asize(pa), pa,
250 asize(desc), desc, 0, NULL, &oenv))
255 for (i = 1; (i < argc); i++)
257 if (strcmp(argv[i], "-r0") == 0)
259 r0 = strtol(argv[++i], NULL, 10);
260 fprintf(stderr, "First residue is %d\n", r0);
262 else if (strcmp(argv[i], "-rot0") == 0)
264 rot0 = strtod(argv[++i], NULL);
265 fprintf(stderr, "Initial rotation is %g\n", rot0);
267 else if (strcmp(argv[i], "-T") == 0)
269 title = strdup(argv[++i]);
270 fprintf(stderr, "Title will be '%s'\n", title);
272 else if (strcmp(argv[i], "-nn") == 0)
275 fprintf(stderr, "No residue numbers\n");
279 gmx_fatal(FARGS, "Incorrect usage of option %s", argv[i]);
283 nres = get_lines(ftp2fn(efDAT, NFILE, fnm), &resnm);
286 wheel(ftp2fn(efEPS, NFILE, fnm), nres, resnm, r0, rot0, title);
290 wheel2(ftp2fn(efEPS, NFILE, fnm), nres, resnm, rot0, title);