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49 #include "gromacs/utility/smalloc.h"
57 #include "gmx_fatal.h"
60 #include "gromacs/commandline/pargs.h"
61 #include "gromacs/fileio/futil.h"
62 #include "gromacs/fileio/strdb.h"
63 #include "gromacs/fileio/writeps.h"
65 static gmx_bool *bPhobics(int nres, char *resnm[])
71 nb = get_strings("phbres.dat", &cb);
74 for (i = 0; (i < nres); i++)
76 if (search_str(nb, cb, resnm[i]) != -1)
84 void wheel(const char *fn, int nres, char *resnm[], int r0, real rot0, char *title)
86 const real fontsize = 16;
87 const real gray = 0.9;
88 const real fontasp = 0.6;
89 const real fontwidth = fontsize*fontasp;
93 real ring, inner, outer;
102 for (i = 0; (i < nres); i++)
105 sl = strlen(resnm[i]);
106 sign = resnm[i][sl-1];
107 if ((sign == '+') || (sign == '-'))
109 resnm[i][sl-1] = '\0';
111 sprintf(rnms[i], "%s-%d", resnm[i], i+r0);
112 if ((sign == '+') || (sign == '-'))
114 sl = strlen(rnms[i]);
116 rnms[i][sl+1] = '\0';
119 slen = max(slen, (int)strlen(rnms[i]));
121 ring = (2+slen)*fontwidth;
123 box = inner*1.5+(1+(nres / 18))*ring;
125 bPh = bPhobics(nres, resnm);
127 out = ps_open(fn, 0, 0, 2.0*box, 2.0*box);
131 ps_font(out, efontHELV, 1.5*fontsize);
132 ps_translate(out, xc, yc);
135 ps_ctext(out, 0, -fontsize*1.5/2.0, title, eXCenter);
137 ps_font(out, efontHELV, fontsize);
138 ps_rotate(out, rot0);
139 for (i = 0; (i < nres); )
143 ps_color(out, gray, gray, gray);
144 ps_fillarcslice(out, 0, 0, inner, outer, -10, 10);
145 ps_color(out, 0, 0, 0);
147 ps_arcslice(out, 0, 0, inner, outer, -10, 10);
149 ps_ctext(out, inner+fontwidth, -fontsize/2.0, rnms[i], eXLeft);
150 ps_rotate(out, -100);
162 void wheel2(const char *fn, int nres, char *resnm[], real rot0, char *title)
164 const real fontsize = 14;
165 const real gray = 0.9;
166 const real fontasp = 0.45;
168 const real fontwidth = fontsize*fontasp;
172 real ring, inner, outer;
177 for (i = 0; (i < nres); i++)
179 slen = max(slen, (int)strlen(resnm[i]));
181 fprintf(stderr, "slen = %d\n", slen);
182 ring = (slen)*fontwidth;
184 box = (1+(nres / (2*angle)))*outer;
186 out = ps_open(fn, 0, 0, 2.0*box, 2.0*box);
190 ps_font(out, efontHELV, 1.5*fontsize);
191 ps_translate(out, xc, yc);
192 ps_color(out, 0, 0, 0);
195 ps_ctext(out, 0, -fontsize*1.5/2.0, title, eXCenter);
197 ps_font(out, efontHELV, fontsize);
199 ps_rotate(out, rot0);
200 for (i = 0; (i < nres); )
204 ps_color(out, gray, gray, 1.0);
205 ps_fillarcslice(out, 0, 0, inner, outer, -angle, angle);
206 ps_color(out, 0, 0, 0);
208 ps_arcslice(out, 0, 0, inner, outer, -angle, angle);
210 ps_ctext(out, inner+fontwidth, -fontsize/2.0, resnm[i], eXLeft);
211 ps_rotate(out, -2*angle);
214 if ((i % (2*angle)) == 0)
223 int gmx_wheel(int argc, char *argv[])
225 const char *desc[] = {
226 "[THISMODULE] plots a helical wheel representation of your sequence.",
227 "The input sequence is in the [TT].dat[tt] file where the first line contains",
228 "the number of residues and each consecutive line contains a residue "
232 static real rot0 = 0;
233 static gmx_bool bNum = TRUE;
234 static char *title = NULL;
237 { "-r0", FALSE, etINT, {&r0},
238 "The first residue number in the sequence" },
239 { "-rot0", FALSE, etREAL, {&rot0},
240 "Rotate around an angle initially (90 degrees makes sense)" },
241 { "-T", FALSE, etSTR, {&title},
242 "Plot a title in the center of the wheel (must be shorter than 10 characters, or it will overwrite the wheel)" },
243 { "-nn", FALSE, etBOOL, {&bNum},
247 { efDAT, "-f", NULL, ffREAD },
248 { efEPS, "-o", NULL, ffWRITE }
250 #define NFILE asize(fnm)
255 if (!parse_common_args(&argc, argv, PCA_BE_NICE, NFILE, fnm, asize(pa), pa,
256 asize(desc), desc, 0, NULL, &oenv))
261 for (i = 1; (i < argc); i++)
263 if (strcmp(argv[i], "-r0") == 0)
265 r0 = strtol(argv[++i], NULL, 10);
266 fprintf(stderr, "First residue is %d\n", r0);
268 else if (strcmp(argv[i], "-rot0") == 0)
270 rot0 = strtod(argv[++i], NULL);
271 fprintf(stderr, "Initial rotation is %g\n", rot0);
273 else if (strcmp(argv[i], "-T") == 0)
275 title = strdup(argv[++i]);
276 fprintf(stderr, "Title will be '%s'\n", title);
278 else if (strcmp(argv[i], "-nn") == 0)
281 fprintf(stderr, "No residue numbers\n");
285 gmx_fatal(FARGS, "Incorrect usage of option %s", argv[i]);
289 nres = get_lines(ftp2fn(efDAT, NFILE, fnm), &resnm);
292 wheel(ftp2fn(efEPS, NFILE, fnm), nres, resnm, r0, rot0, title);
296 wheel2(ftp2fn(efEPS, NFILE, fnm), nres, resnm, rot0, title);