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45 #include "gromacs/utility/smalloc.h"
47 #include "gromacs/commandline/pargs.h"
48 #include "gromacs/math/utilities.h"
49 #include "gromacs/fileio/futil.h"
54 #include "gromacs/fileio/tpxio.h"
55 #include "gromacs/fileio/trxio.h"
57 #include "gromacs/fileio/matio.h"
61 int gmx_vanhove(int argc, char *argv[])
63 const char *desc[] = {
64 "[THISMODULE] computes the Van Hove correlation function.",
65 "The Van Hove G(r,t) is the probability that a particle that is at r[SUB]0[sub]",
66 "at time zero can be found at position r[SUB]0[sub]+r at time t.",
67 "[THISMODULE] determines G not for a vector r, but for the length of r.",
68 "Thus it gives the probability that a particle moves a distance of r",
70 "Jumps across the periodic boundaries are removed.",
71 "Corrections are made for scaling due to isotropic",
72 "or anisotropic pressure coupling.",
74 "With option [TT]-om[tt] the whole matrix can be written as a function",
75 "of t and r or as a function of [SQRT]t[sqrt] and r (option [TT]-sqrt[tt]).",
77 "With option [TT]-or[tt] the Van Hove function is plotted for one",
78 "or more values of t. Option [TT]-nr[tt] sets the number of times,",
79 "option [TT]-fr[tt] the number spacing between the times.",
80 "The binwidth is set with option [TT]-rbin[tt]. The number of bins",
81 "is determined automatically.",
83 "With option [TT]-ot[tt] the integral up to a certain distance",
84 "(option [TT]-rt[tt]) is plotted as a function of time.",
86 "For all frames that are read the coordinates of the selected particles",
87 "are stored in memory. Therefore the program may use a lot of memory.",
88 "For options [TT]-om[tt] and [TT]-ot[tt] the program may be slow.",
89 "This is because the calculation scales as the number of frames times",
90 "[TT]-fm[tt] or [TT]-ft[tt].",
91 "Note that with the [TT]-dt[tt] option the memory usage and calculation",
92 "time can be reduced."
94 static int fmmax = 0, ftmax = 0, nlev = 81, nr = 1, fshift = 0;
95 static real sbin = 0, rmax = 2, rbin = 0.01, mmax = 0, rint = 0;
97 { "-sqrt", FALSE, etREAL, {&sbin},
98 "Use [SQRT]t[sqrt] on the matrix axis which binspacing # in [SQRT]ps[sqrt]" },
99 { "-fm", FALSE, etINT, {&fmmax},
100 "Number of frames in the matrix, 0 is plot all" },
101 { "-rmax", FALSE, etREAL, {&rmax},
102 "Maximum r in the matrix (nm)" },
103 { "-rbin", FALSE, etREAL, {&rbin},
104 "Binwidth in the matrix and for [TT]-or[tt] (nm)" },
105 { "-mmax", FALSE, etREAL, {&mmax},
106 "Maximum density in the matrix, 0 is calculate (1/nm)" },
107 { "-nlevels", FALSE, etINT, {&nlev},
108 "Number of levels in the matrix" },
109 { "-nr", FALSE, etINT, {&nr},
110 "Number of curves for the [TT]-or[tt] output" },
111 { "-fr", FALSE, etINT, {&fshift},
112 "Frame spacing for the [TT]-or[tt] output" },
113 { "-rt", FALSE, etREAL, {&rint},
114 "Integration limit for the [TT]-ot[tt] output (nm)" },
115 { "-ft", FALSE, etINT, {&ftmax},
116 "Number of frames in the [TT]-ot[tt] output, 0 is plot all" }
118 #define NPA asize(pa)
121 { efTRX, NULL, NULL, ffREAD },
122 { efTPS, NULL, NULL, ffREAD },
123 { efNDX, NULL, NULL, ffOPTRD },
124 { efXPM, "-om", "vanhove", ffOPTWR },
125 { efXVG, "-or", "vanhove_r", ffOPTWR },
126 { efXVG, "-ot", "vanhove_t", ffOPTWR }
128 #define NFILE asize(fnm)
131 const char *matfile, *otfile, *orfile;
135 matrix boxtop, box, *sbox, avbox, corr;
136 rvec *xtop, *x, **sx;
137 int isize, nalloc, nallocn, natom;
141 int nfr, f, ff, i, m, mat_nx = 0, nbin = 0, bin, mbin, fbin;
142 real *time, t, invbin = 0, rmax2 = 0, rint2 = 0, d2;
143 real invsbin = 0, matmax, normfac, dt, *tickx, *ticky;
144 char buf[STRLEN], **legend;
146 int *pt = NULL, **pr = NULL, *mcount = NULL, *tcount = NULL, *rcount = NULL;
148 t_rgb rlo = {1, 1, 1}, rhi = {0, 0, 0};
150 if (!parse_common_args(&argc, argv, PCA_CAN_VIEW | PCA_CAN_TIME | PCA_BE_NICE,
151 NFILE, fnm, asize(pa), pa, asize(desc), desc, 0, NULL, &oenv))
156 matfile = opt2fn_null("-om", NFILE, fnm);
157 if (opt2parg_bSet("-fr", NPA, pa))
159 orfile = opt2fn("-or", NFILE, fnm);
163 orfile = opt2fn_null("-or", NFILE, fnm);
165 if (opt2parg_bSet("-rt", NPA, pa))
167 otfile = opt2fn("-ot", NFILE, fnm);
171 otfile = opt2fn_null("-ot", NFILE, fnm);
174 if (!matfile && !otfile && !orfile)
177 "For output set one (or more) of the output file options\n");
181 read_tps_conf(ftp2fn(efTPS, NFILE, fnm), title, &top, &ePBC, &xtop, NULL, boxtop,
183 get_index(&top.atoms, ftp2fn_null(efNDX, NFILE, fnm), 1, &isize, &index, &grpname);
191 natom = read_first_x(oenv, &status, ftp2fn(efTRX, NFILE, fnm), &t, &x, box);
198 srenew(time, nalloc);
199 srenew(sbox, nalloc);
204 copy_mat(box, sbox[nfr]);
205 /* This assumes that the off-diagonal box elements
206 * are not affected by jumps across the periodic boundaries.
208 m_add(avbox, box, avbox);
209 snew(sx[nfr], isize);
210 for (i = 0; i < isize; i++)
212 copy_rvec(x[index[i]], sx[nfr][i]);
217 while (read_next_x(oenv, status, &t, x, box));
223 fprintf(stderr, "Read %d frames\n", nfr);
225 dt = (time[nfr-1] - time[0])/(nfr - 1);
226 /* Some ugly rounding to get nice nice times in the output */
227 dt = (int)(10000.0*dt + 0.5)/10000.0;
233 if (fmmax <= 0 || fmmax >= nfr)
238 nbin = (int)(rmax*invbin + 0.5);
246 mat_nx = sqrt(fmmax*dt)*invsbin + 1;
249 for (f = 0; f < mat_nx; f++)
253 rmax2 = sqr(nbin*rbin);
254 /* Initialize time zero */
255 mat[0][0] = nfr*isize;
279 /* Initialize time zero */
288 msmul(avbox, 1.0/nfr, avbox);
289 for (f = 0; f < nfr; f++)
293 fprintf(stderr, "\rProcessing frame %d", f);
295 /* Scale all the configuration to the average box */
296 m_inv_ur0(sbox[f], corr);
297 mmul_ur0(avbox, corr, corr);
298 for (i = 0; i < isize; i++)
300 mvmul_ur0(corr, sx[f][i], sx[f][i]);
303 /* Correct for periodic jumps */
304 for (m = DIM-1; m >= 0; m--)
306 while (sx[f][i][m] - sx[f-1][i][m] > 0.5*avbox[m][m])
308 rvec_dec(sx[f][i], avbox[m]);
310 while (sx[f][i][m] - sx[f-1][i][m] <= -0.5*avbox[m][m])
312 rvec_inc(sx[f][i], avbox[m]);
317 for (ff = 0; ff < f; ff++)
320 if (fbin <= fmmax || fbin <= ftmax)
328 mbin = (int)(sqrt(fbin*dt)*invsbin + 0.5);
330 for (i = 0; i < isize; i++)
332 d2 = distance2(sx[f][i], sx[ff][i]);
333 if (mbin < mat_nx && d2 < rmax2)
335 bin = (int)(sqrt(d2)*invbin + 0.5);
341 if (fbin <= ftmax && d2 <= rint2)
358 for (fbin = 0; fbin < nr; fbin++)
360 ff = f - (fbin + 1)*fshift;
363 for (i = 0; i < isize; i++)
365 d2 = distance2(sx[f][i], sx[ff][i]);
366 bin = (int)(sqrt(d2)*invbin + 0.5);
369 nallocn = 10*(bin/10) + 11;
370 for (m = 0; m < nr; m++)
372 srenew(pr[m], nallocn);
373 for (i = nalloc; i < nallocn; i++)
387 fprintf(stderr, "\n");
392 for (f = 0; f < mat_nx; f++)
394 normfac = 1.0/(mcount[f]*isize*rbin);
395 for (i = 0; i < nbin; i++)
397 mat[f][i] *= normfac;
398 if (mat[f][i] > matmax && (f != 0 || i != 0))
404 fprintf(stdout, "Value at (0,0): %.3f, maximum of the rest %.3f\n",
411 for (f = 0; f < mat_nx; f++)
423 for (i = 0; i <= nbin; i++)
427 fp = gmx_ffopen(matfile, "w");
428 write_xpm(fp, MAT_SPATIAL_Y, "Van Hove function", "G (1/nm)",
429 sbin == 0 ? "time (ps)" : "sqrt(time) (ps^1/2)", "r (nm)",
430 mat_nx, nbin, tickx, ticky, mat, 0, matmax, rlo, rhi, &nlev);
436 fp = xvgropen(orfile, "Van Hove function", "r (nm)", "G (nm\\S-1\\N)", oenv);
437 if (output_env_get_print_xvgr_codes(oenv))
439 fprintf(fp, "@ subtitle \"for particles in group %s\"\n", grpname);
442 for (fbin = 0; fbin < nr; fbin++)
444 sprintf(buf, "%g ps", (fbin + 1)*fshift*dt);
445 legend[fbin] = strdup(buf);
447 xvgr_legend(fp, nr, (const char**)legend, oenv);
448 for (i = 0; i < nalloc; i++)
450 fprintf(fp, "%g", i*rbin);
451 for (fbin = 0; fbin < nr; fbin++)
454 (real)pr[fbin][i]/(rcount[fbin]*isize*rbin*(i == 0 ? 0.5 : 1)));
463 sprintf(buf, "Probability of moving less than %g nm", rint);
464 fp = xvgropen(otfile, buf, "t (ps)", "", oenv);
465 if (output_env_get_print_xvgr_codes(oenv))
467 fprintf(fp, "@ subtitle \"for particles in group %s\"\n", grpname);
469 for (f = 0; f <= ftmax; f++)
471 fprintf(fp, "%g %g\n", f*dt, (real)pt[f]/(tcount[f]*isize));
476 do_view(oenv, matfile, NULL);
477 do_view(oenv, orfile, NULL);
478 do_view(oenv, otfile, NULL);