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41 #include "gromacs/math/units.h"
43 #include "gromacs/utility/smalloc.h"
44 #include "gromacs/utility/futil.h"
45 #include "gromacs/commandline/pargs.h"
47 #include "gromacs/math/vec.h"
48 #include "gromacs/topology/index.h"
50 #include "gromacs/utility/fatalerror.h"
51 #include "gromacs/fileio/xvgr.h"
54 #include "gromacs/fileio/trnio.h"
58 static void dump_dih_trn(int nframes, int nangles, real **dih, const char *fn,
61 int i, j, k, l, m, na;
64 matrix box = {{2, 0, 0}, {0, 2, 0}, {0, 0, 2}};
75 printf("There are %d dihedrals. Will fill %d atom positions with cos/sin\n",
78 trn = open_trn(fn, "w");
79 for (i = 0; (i < nframes); i++)
82 for (j = 0; (j < nangles); j++)
84 for (m = 0; (m < 2); m++)
86 x[k][l] = (m == 0) ? cos(dih[j][i]) : sin(dih[j][i]);
95 fwrite_trn(trn, i, time[i], 0, box, na, x, NULL, NULL);
101 int gmx_g_angle(int argc, char *argv[])
103 static const char *desc[] = {
104 "[THISMODULE] computes the angle distribution for a number of angles",
105 "or dihedrals.[PAR]",
106 "With option [TT]-ov[tt], you can plot the average angle of",
107 "a group of angles as a function of time. With the [TT]-all[tt] option,",
108 "the first graph is the average and the rest are the individual angles.[PAR]",
109 "With the [TT]-of[tt] option, [THISMODULE] also calculates the fraction of trans",
110 "dihedrals (only for dihedrals) as function of time, but this is",
111 "probably only fun for a select few.[PAR]",
112 "With option [TT]-oc[tt], a dihedral correlation function is calculated.[PAR]",
113 "It should be noted that the index file must contain",
114 "atom triplets for angles or atom quadruplets for dihedrals.",
115 "If this is not the case, the program will crash.[PAR]",
116 "With option [TT]-or[tt], a trajectory file is dumped containing cos and",
117 "sin of selected dihedral angles, which subsequently can be used as",
118 "input for a principal components analysis using [gmx-covar].[PAR]",
119 "Option [TT]-ot[tt] plots when transitions occur between",
120 "dihedral rotamers of multiplicity 3 and [TT]-oh[tt]",
121 "records a histogram of the times between such transitions,",
122 "assuming the input trajectory frames are equally spaced in time."
124 static const char *opt[] = { NULL, "angle", "dihedral", "improper", "ryckaert-bellemans", NULL };
125 static gmx_bool bALL = FALSE, bChandler = FALSE, bAverCorr = FALSE, bPBC = TRUE;
126 static real binwidth = 1;
128 { "-type", FALSE, etENUM, {opt},
129 "Type of angle to analyse" },
130 { "-all", FALSE, etBOOL, {&bALL},
131 "Plot all angles separately in the averages file, in the order of appearance in the index file." },
132 { "-binwidth", FALSE, etREAL, {&binwidth},
133 "binwidth (degrees) for calculating the distribution" },
134 { "-periodic", FALSE, etBOOL, {&bPBC},
135 "Print dihedral angles modulo 360 degrees" },
136 { "-chandler", FALSE, etBOOL, {&bChandler},
137 "Use Chandler correlation function (N[trans] = 1, N[gauche] = 0) rather than cosine correlation function. Trans is defined as phi < -60 or phi > 60." },
138 { "-avercorr", FALSE, etBOOL, {&bAverCorr},
139 "Average the correlation functions for the individual angles/dihedrals" }
141 static const char *bugs[] = {
142 "Counting transitions only works for dihedrals with multiplicity 3"
150 real maxang, Jc, S2, norm_fac, maxstat;
152 int nframes, maxangstat, mult, *angstat;
153 int i, j, total, nangles, natoms, nat2, first, last, angind;
154 gmx_bool bAver, bRb, bPeriodic,
155 bFrac, /* calculate fraction too? */
156 bTrans, /* worry about transtions too? */
157 bCorr; /* correlation function ? */
158 real t, aa, aver, aver2, aversig, fraction; /* fraction trans dihedrals */
161 real **dih = NULL; /* mega array with all dih. angles at all times*/
163 real *time, *trans_frac, *aver_angle;
165 { efTRX, "-f", NULL, ffREAD },
166 { efNDX, NULL, "angle", ffREAD },
167 { efXVG, "-od", "angdist", ffWRITE },
168 { efXVG, "-ov", "angaver", ffOPTWR },
169 { efXVG, "-of", "dihfrac", ffOPTWR },
170 { efXVG, "-ot", "dihtrans", ffOPTWR },
171 { efXVG, "-oh", "trhisto", ffOPTWR },
172 { efXVG, "-oc", "dihcorr", ffOPTWR },
173 { efTRR, "-or", NULL, ffOPTWR }
175 #define NFILE asize(fnm)
181 ppa = add_acf_pargs(&npargs, pa);
182 if (!parse_common_args(&argc, argv, PCA_CAN_VIEW | PCA_CAN_TIME | PCA_BE_NICE,
183 NFILE, fnm, npargs, ppa, asize(desc), desc, asize(bugs), bugs,
207 if (opt2bSet("-or", NFILE, fnm))
211 gmx_fatal(FARGS, "Can not combine angles with trn dump");
215 please_cite(stdout, "Mu2005a");
219 /* Calculate bin size */
220 maxangstat = (int)(maxang/binwidth+0.5);
221 binwidth = maxang/maxangstat;
223 rd_index(ftp2fn(efNDX, NFILE, fnm), 1, &isize, &index, &grpname);
224 nangles = isize/mult;
225 if ((isize % mult) != 0)
227 gmx_fatal(FARGS, "number of index elements not multiple of %d, "
228 "these can not be %s\n",
229 mult, (mult == 3) ? "angle triplets" : "dihedral quadruplets");
233 /* Check whether specific analysis has to be performed */
234 bCorr = opt2bSet("-oc", NFILE, fnm);
235 bAver = opt2bSet("-ov", NFILE, fnm);
236 bTrans = opt2bSet("-ot", NFILE, fnm);
237 bFrac = opt2bSet("-of", NFILE, fnm);
238 if (bTrans && opt[0][0] != 'd')
240 fprintf(stderr, "Option -ot should only accompany -type dihedral. Disabling -ot.\n");
244 if (bChandler && !bCorr)
251 fprintf(stderr, "Warning:"
252 " calculating fractions as defined in this program\n"
253 "makes sense for Ryckaert Bellemans dihs. only. Ignoring -of\n\n");
257 if ( (bTrans || bFrac || bCorr) && mult == 3)
259 gmx_fatal(FARGS, "Can only do transition, fraction or correlation\n"
260 "on dihedrals. Select -d\n");
264 * We need to know the nr of frames so we can allocate memory for an array
265 * with all dihedral angles at all timesteps. Works for me.
267 if (bTrans || bCorr || bALL || opt2bSet("-or", NFILE, fnm))
272 snew(angstat, maxangstat);
274 read_ang_dih(ftp2fn(efTRX, NFILE, fnm), (mult == 3),
275 bALL || bCorr || bTrans || opt2bSet("-or", NFILE, fnm),
276 bRb, bPBC, maxangstat, angstat,
277 &nframes, &time, isize, index, &trans_frac, &aver_angle, dih,
280 dt = (time[nframes-1]-time[0])/(nframes-1);
284 sprintf(title, "Average Angle: %s", grpname);
285 out = xvgropen(opt2fn("-ov", NFILE, fnm),
286 title, "Time (ps)", "Angle (degrees)", oenv);
287 for (i = 0; (i < nframes); i++)
289 fprintf(out, "%10.5f %8.3f", time[i], aver_angle[i]*RAD2DEG);
292 for (j = 0; (j < nangles); j++)
297 fprintf(out, " %8.3f", atan2(sin(dd), cos(dd))*RAD2DEG);
301 fprintf(out, " %8.3f", dih[j][i]*RAD2DEG);
309 if (opt2bSet("-or", NFILE, fnm))
311 dump_dih_trn(nframes, nangles, dih, opt2fn("-or", NFILE, fnm), time);
316 sprintf(title, "Trans fraction: %s", grpname);
317 out = xvgropen(opt2fn("-of", NFILE, fnm),
318 title, "Time (ps)", "Fraction", oenv);
320 for (i = 0; (i < nframes); i++)
322 fprintf(out, "%10.5f %10.3f\n", time[i], trans_frac[i]);
323 tfrac += trans_frac[i];
328 fprintf(stderr, "Average trans fraction: %g\n", tfrac);
334 ana_dih_trans(opt2fn("-ot", NFILE, fnm), opt2fn("-oh", NFILE, fnm),
335 dih, nframes, nangles, grpname, time, bRb, oenv);
340 /* Autocorrelation function */
343 fprintf(stderr, "Not enough frames for correlation function\n");
350 real dval, sixty = DEG2RAD*60;
353 for (i = 0; (i < nangles); i++)
355 for (j = 0; (j < nframes); j++)
360 bTest = (dval > -sixty) && (dval < sixty);
364 bTest = (dval < -sixty) || (dval > sixty);
368 dih[i][j] = dval-tfrac;
385 do_autocorr(opt2fn("-oc", NFILE, fnm), oenv,
386 "Dihedral Autocorrelation Function",
387 nframes, nangles, dih, dt, mode, bAverCorr);
392 /* Determine the non-zero part of the distribution */
393 for (first = 0; (first < maxangstat-1) && (angstat[first+1] == 0); first++)
397 for (last = maxangstat-1; (last > 0) && (angstat[last-1] == 0); last--)
403 for (i = 0; (i < nframes); i++)
405 aver += RAD2DEG*aver_angle[i];
406 aver2 += sqr(RAD2DEG*aver_angle[i]);
408 aver /= (real) nframes;
409 aver2 /= (real) nframes;
410 aversig = sqrt(aver2-sqr(aver));
411 printf("Found points in the range from %d to %d (max %d)\n",
412 first, last, maxangstat);
413 printf(" < angle > = %g\n", aver);
414 printf("< angle^2 > = %g\n", aver2);
415 printf("Std. Dev. = %g\n", aversig);
419 sprintf(title, "Angle Distribution: %s", grpname);
423 sprintf(title, "Dihedral Distribution: %s", grpname);
425 calc_distribution_props(maxangstat, angstat, -180.0, 0, NULL, &S2);
426 fprintf(stderr, "Order parameter S^2 = %g\n", S2);
429 bPeriodic = (mult == 4) && (first == 0) && (last == maxangstat-1);
431 out = xvgropen(opt2fn("-od", NFILE, fnm), title, "Degrees", "", oenv);
432 if (output_env_get_print_xvgr_codes(oenv))
434 fprintf(out, "@ subtitle \"average angle: %g\\So\\N\"\n", aver);
436 norm_fac = 1.0/(nangles*nframes*binwidth);
440 for (i = first; (i <= last); i++)
442 maxstat = max(maxstat, angstat[i]*norm_fac);
444 if (output_env_get_print_xvgr_codes(oenv))
446 fprintf(out, "@with g0\n");
447 fprintf(out, "@ world xmin -180\n");
448 fprintf(out, "@ world xmax 180\n");
449 fprintf(out, "@ world ymin 0\n");
450 fprintf(out, "@ world ymax %g\n", maxstat*1.05);
451 fprintf(out, "@ xaxis tick major 60\n");
452 fprintf(out, "@ xaxis tick minor 30\n");
453 fprintf(out, "@ yaxis tick major 0.005\n");
454 fprintf(out, "@ yaxis tick minor 0.0025\n");
457 for (i = first; (i <= last); i++)
459 fprintf(out, "%10g %10f\n", i*binwidth+180.0-maxang, angstat[i]*norm_fac);
463 /* print first bin again as last one */
464 fprintf(out, "%10g %10f\n", 180.0, angstat[0]*norm_fac);
469 do_view(oenv, opt2fn("-od", NFILE, fnm), "-nxy");
472 do_view(oenv, opt2fn("-ov", NFILE, fnm), "-nxy");