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56 #include "gmx_fatal.h"
59 #include "gromacs/commandline/pargs.h"
60 #include "gromacs/fileio/futil.h"
61 #include "gromacs/fileio/strdb.h"
62 #include "gromacs/fileio/writeps.h"
64 static gmx_bool *bPhobics(int nres, char *resnm[])
70 nb = get_strings("phbres.dat", &cb);
73 for (i = 0; (i < nres); i++)
75 if (search_str(nb, cb, resnm[i]) != -1)
83 void wheel(const char *fn, int nres, char *resnm[], int r0, real rot0, char *title)
85 const real fontsize = 16;
86 const real gray = 0.9;
87 const real fontasp = 0.6;
88 const real fontwidth = fontsize*fontasp;
92 real ring, inner, outer;
101 for (i = 0; (i < nres); i++)
104 sl = strlen(resnm[i]);
105 sign = resnm[i][sl-1];
106 if ((sign == '+') || (sign == '-'))
108 resnm[i][sl-1] = '\0';
110 sprintf(rnms[i], "%s-%d", resnm[i], i+r0);
111 if ((sign == '+') || (sign == '-'))
113 sl = strlen(rnms[i]);
115 rnms[i][sl+1] = '\0';
118 slen = max(slen, (int)strlen(rnms[i]));
120 ring = (2+slen)*fontwidth;
122 box = inner*1.5+(1+(nres / 18))*ring;
124 bPh = bPhobics(nres, resnm);
126 out = ps_open(fn, 0, 0, 2.0*box, 2.0*box);
130 ps_font(out, efontHELV, 1.5*fontsize);
131 ps_translate(out, xc, yc);
134 ps_ctext(out, 0, -fontsize*1.5/2.0, title, eXCenter);
136 ps_font(out, efontHELV, fontsize);
137 ps_rotate(out, rot0);
138 for (i = 0; (i < nres); )
142 ps_color(out, gray, gray, gray);
143 ps_fillarcslice(out, 0, 0, inner, outer, -10, 10);
144 ps_color(out, 0, 0, 0);
146 ps_arcslice(out, 0, 0, inner, outer, -10, 10);
148 ps_ctext(out, inner+fontwidth, -fontsize/2.0, rnms[i], eXLeft);
149 ps_rotate(out, -100);
161 void wheel2(const char *fn, int nres, char *resnm[], real rot0, char *title)
163 const real fontsize = 14;
164 const real gray = 0.9;
165 const real fontasp = 0.45;
167 const real fontwidth = fontsize*fontasp;
171 real ring, inner, outer;
176 for (i = 0; (i < nres); i++)
178 slen = max(slen, (int)strlen(resnm[i]));
180 fprintf(stderr, "slen = %d\n", slen);
181 ring = (slen)*fontwidth;
183 box = (1+(nres / (2*angle)))*outer;
185 out = ps_open(fn, 0, 0, 2.0*box, 2.0*box);
189 ps_font(out, efontHELV, 1.5*fontsize);
190 ps_translate(out, xc, yc);
191 ps_color(out, 0, 0, 0);
194 ps_ctext(out, 0, -fontsize*1.5/2.0, title, eXCenter);
196 ps_font(out, efontHELV, fontsize);
198 ps_rotate(out, rot0);
199 for (i = 0; (i < nres); )
203 ps_color(out, gray, gray, 1.0);
204 ps_fillarcslice(out, 0, 0, inner, outer, -angle, angle);
205 ps_color(out, 0, 0, 0);
207 ps_arcslice(out, 0, 0, inner, outer, -angle, angle);
209 ps_ctext(out, inner+fontwidth, -fontsize/2.0, resnm[i], eXLeft);
210 ps_rotate(out, -2*angle);
213 if ((i % (2*angle)) == 0)
222 int gmx_wheel(int argc, char *argv[])
224 const char *desc[] = {
225 "[THISMODULE] plots a helical wheel representation of your sequence.",
226 "The input sequence is in the [TT].dat[tt] file where the first line contains",
227 "the number of residues and each consecutive line contains a residue "
231 static real rot0 = 0;
232 static gmx_bool bNum = TRUE;
233 static char *title = NULL;
236 { "-r0", FALSE, etINT, {&r0},
237 "The first residue number in the sequence" },
238 { "-rot0", FALSE, etREAL, {&rot0},
239 "Rotate around an angle initially (90 degrees makes sense)" },
240 { "-T", FALSE, etSTR, {&title},
241 "Plot a title in the center of the wheel (must be shorter than 10 characters, or it will overwrite the wheel)" },
242 { "-nn", FALSE, etBOOL, {&bNum},
246 { efDAT, "-f", NULL, ffREAD },
247 { efEPS, "-o", NULL, ffWRITE }
249 #define NFILE asize(fnm)
254 if (!parse_common_args(&argc, argv, PCA_BE_NICE, NFILE, fnm, asize(pa), pa,
255 asize(desc), desc, 0, NULL, &oenv))
260 for (i = 1; (i < argc); i++)
262 if (strcmp(argv[i], "-r0") == 0)
264 r0 = strtol(argv[++i], NULL, 10);
265 fprintf(stderr, "First residue is %d\n", r0);
267 else if (strcmp(argv[i], "-rot0") == 0)
269 rot0 = strtod(argv[++i], NULL);
270 fprintf(stderr, "Initial rotation is %g\n", rot0);
272 else if (strcmp(argv[i], "-T") == 0)
274 title = strdup(argv[++i]);
275 fprintf(stderr, "Title will be '%s'\n", title);
277 else if (strcmp(argv[i], "-nn") == 0)
280 fprintf(stderr, "No residue numbers\n");
284 gmx_fatal(FARGS, "Incorrect usage of option %s", argv[i]);
288 nres = get_lines(ftp2fn(efDAT, NFILE, fnm), &resnm);
291 wheel(ftp2fn(efEPS, NFILE, fnm), nres, resnm, r0, rot0, title);
295 wheel2(ftp2fn(efEPS, NFILE, fnm), nres, resnm, rot0, title);