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46 #include "gromacs/legacyheaders/typedefs.h"
47 #include "gromacs/utility/smalloc.h"
48 #include "gromacs/legacyheaders/macros.h"
49 #include "gromacs/math/vec.h"
51 #include "gromacs/utility/fatalerror.h"
54 #include "gromacs/commandline/pargs.h"
55 #include "gromacs/utility/cstringutil.h"
56 #include "gromacs/utility/futil.h"
57 #include "gromacs/fileio/strdb.h"
58 #include "gromacs/fileio/writeps.h"
60 static gmx_bool *bPhobics(int nres, char *resnm[])
66 nb = get_strings("phbres.dat", &cb);
69 for (i = 0; (i < nres); i++)
71 if (search_str(nb, cb, resnm[i]) != -1)
79 void wheel(const char *fn, int nres, char *resnm[], int r0, real rot0, char *title)
81 const real fontsize = 16;
82 const real gray = 0.9;
83 const real fontasp = 0.6;
84 const real fontwidth = fontsize*fontasp;
88 real ring, inner, outer;
97 for (i = 0; (i < nres); i++)
100 sl = strlen(resnm[i]);
101 sign = resnm[i][sl-1];
102 if ((sign == '+') || (sign == '-'))
104 resnm[i][sl-1] = '\0';
106 sprintf(rnms[i], "%s-%d", resnm[i], i+r0);
107 if ((sign == '+') || (sign == '-'))
109 sl = strlen(rnms[i]);
111 rnms[i][sl+1] = '\0';
114 slen = max(slen, (int)strlen(rnms[i]));
116 ring = (2+slen)*fontwidth;
118 box = inner*1.5+(1+(nres / 18))*ring;
120 bPh = bPhobics(nres, resnm);
122 out = ps_open(fn, 0, 0, 2.0*box, 2.0*box);
126 ps_font(out, efontHELV, 1.5*fontsize);
127 ps_translate(out, xc, yc);
130 ps_ctext(out, 0, -fontsize*1.5/2.0, title, eXCenter);
132 ps_font(out, efontHELV, fontsize);
133 ps_rotate(out, rot0);
134 for (i = 0; (i < nres); )
138 ps_color(out, gray, gray, gray);
139 ps_fillarcslice(out, 0, 0, inner, outer, -10, 10);
140 ps_color(out, 0, 0, 0);
142 ps_arcslice(out, 0, 0, inner, outer, -10, 10);
144 ps_ctext(out, inner+fontwidth, -fontsize/2.0, rnms[i], eXLeft);
145 ps_rotate(out, -100);
157 void wheel2(const char *fn, int nres, char *resnm[], real rot0, char *title)
159 const real fontsize = 14;
160 const real gray = 0.9;
161 const real fontasp = 0.45;
163 const real fontwidth = fontsize*fontasp;
167 real ring, inner, outer;
172 for (i = 0; (i < nres); i++)
174 slen = max(slen, (int)strlen(resnm[i]));
176 fprintf(stderr, "slen = %d\n", slen);
177 ring = (slen)*fontwidth;
179 box = (1+(nres / (2*angle)))*outer;
181 out = ps_open(fn, 0, 0, 2.0*box, 2.0*box);
185 ps_font(out, efontHELV, 1.5*fontsize);
186 ps_translate(out, xc, yc);
187 ps_color(out, 0, 0, 0);
190 ps_ctext(out, 0, -fontsize*1.5/2.0, title, eXCenter);
192 ps_font(out, efontHELV, fontsize);
194 ps_rotate(out, rot0);
195 for (i = 0; (i < nres); )
199 ps_color(out, gray, gray, 1.0);
200 ps_fillarcslice(out, 0, 0, inner, outer, -angle, angle);
201 ps_color(out, 0, 0, 0);
203 ps_arcslice(out, 0, 0, inner, outer, -angle, angle);
205 ps_ctext(out, inner+fontwidth, -fontsize/2.0, resnm[i], eXLeft);
206 ps_rotate(out, -2*angle);
209 if ((i % (2*angle)) == 0)
218 int gmx_wheel(int argc, char *argv[])
220 const char *desc[] = {
221 "[THISMODULE] plots a helical wheel representation of your sequence.",
222 "The input sequence is in the [TT].dat[tt] file where the first line contains",
223 "the number of residues and each consecutive line contains a residue "
227 static real rot0 = 0;
228 static gmx_bool bNum = TRUE;
229 static char *title = NULL;
232 { "-r0", FALSE, etINT, {&r0},
233 "The first residue number in the sequence" },
234 { "-rot0", FALSE, etREAL, {&rot0},
235 "Rotate around an angle initially (90 degrees makes sense)" },
236 { "-T", FALSE, etSTR, {&title},
237 "Plot a title in the center of the wheel (must be shorter than 10 characters, or it will overwrite the wheel)" },
238 { "-nn", FALSE, etBOOL, {&bNum},
242 { efDAT, "-f", NULL, ffREAD },
243 { efEPS, "-o", NULL, ffWRITE }
245 #define NFILE asize(fnm)
250 if (!parse_common_args(&argc, argv, PCA_BE_NICE, NFILE, fnm, asize(pa), pa,
251 asize(desc), desc, 0, NULL, &oenv))
256 for (i = 1; (i < argc); i++)
258 if (strcmp(argv[i], "-r0") == 0)
260 r0 = strtol(argv[++i], NULL, 10);
261 fprintf(stderr, "First residue is %d\n", r0);
263 else if (strcmp(argv[i], "-rot0") == 0)
265 rot0 = strtod(argv[++i], NULL);
266 fprintf(stderr, "Initial rotation is %g\n", rot0);
268 else if (strcmp(argv[i], "-T") == 0)
270 title = gmx_strdup(argv[++i]);
271 fprintf(stderr, "Title will be '%s'\n", title);
273 else if (strcmp(argv[i], "-nn") == 0)
276 fprintf(stderr, "No residue numbers\n");
280 gmx_fatal(FARGS, "Incorrect usage of option %s", argv[i]);
284 nres = get_lines(ftp2fn(efDAT, NFILE, fnm), &resnm);
287 wheel(ftp2fn(efEPS, NFILE, fnm), nres, resnm, r0, rot0, title);
291 wheel2(ftp2fn(efEPS, NFILE, fnm), nres, resnm, rot0, title);