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43 #include "gromacs/fileio/confio.h"
44 #include "gmx_fatal.h"
45 #include "gromacs/fileio/futil.h"
48 #include "gromacs/math/utilities.h"
52 #include "gromacs/commandline/pargs.h"
61 #include "gromacs/fileio/trxio.h"
69 int kset_c[NKC+1] = { 0, 3, 9, 13, 16, 19, NK };
71 rvec v0[NK] = {{1, 0, 0}, {0, 1, 0}, {0, 0, 1}, {1, 1, 0}, {1, -1, 0}, {1, 0, 1}, {1, 0, -1}, {0, 1, 1}, {0, 1, -1}, {1, 1, 1}, {1, 1, -1}, {1, -1, 1}, {-1, 1, 1}, {2, 0, 0}, {0, 2, 0}, {0, 0, 2}, {3, 0, 0}, {0, 3, 0}, {0, 0, 3}, {4, 0, 0}, {0, 4, 0}, {0, 0, 4}};
72 rvec v1[NK] = {{0, 1, 0}, {0, 0, 1}, {1, 0, 0}, {0, 0, 1}, {0, 0, 1}, {0, 1, 0}, {0, 1, 0}, {1, 0, 0}, {1, 0, 0}, {1, -1, 0}, {1, -1, 0}, {1, 0, -1}, { 0, 1, -1}, {0, 1, 0}, {0, 0, 1}, {1, 0, 0}, {0, 1, 0}, {0, 0, 1}, {1, 0, 0}, {0, 1, 0}, {0, 0, 1}, {1, 0, 0}};
73 rvec v2[NK] = {{0, 0, 1}, {1, 0, 0}, {0, 1, 0}, {1, -1, 0}, {1, 1, 0}, {1, 0, -1}, {1, 0, 1}, {0, 1, -1}, {0, 1, 1}, {1, 1, -2}, {1, 1, 2}, {1, 2, 1}, { 2, 1, 1}, {0, 0, 1}, {1, 0, 0}, {0, 1, 0}, {0, 0, 1}, {1, 0, 0}, {0, 1, 0}, {0, 0, 1}, {1, 0, 0}, {0, 1, 0}};
75 static void process_tcaf(int nframes, real dt, int nkc, real **tc, rvec *kfac,
76 real rho, real wt, const char *fn_trans,
77 const char *fn_tca, const char *fn_tc,
78 const char *fn_tcf, const char *fn_cub,
79 const char *fn_vk, const output_env_t oenv)
81 FILE *fp, *fp_vk, *fp_cub = NULL;
83 real **tcaf, **tcafc = NULL, eta;
86 real fitparms[3], *sig;
93 fp = xvgropen(fn_trans, "Transverse Current", "Time (ps)", "TC (nm/ps)",
95 for (i = 0; i < nframes; i++)
97 fprintf(fp, "%g", i*dt);
98 for (j = 0; j < ntc; j++)
100 fprintf(fp, " %g", tc[j][i]);
105 do_view(oenv, fn_trans, "-nxy");
108 ncorr = (nframes+1)/2;
109 if (ncorr > (int)(5*wt/dt+0.5))
111 ncorr = (int)(5*wt/dt+0.5)+1;
114 for (k = 0; k < nk; k++)
116 snew(tcaf[k], ncorr);
121 for (k = 0; k < nkc; k++)
123 snew(tcafc[k], ncorr);
127 for (i = 0; i < ncorr; i++)
129 sig[i] = exp(0.5*i*dt/wt);
132 low_do_autocorr(fn_tca, oenv, "Transverse Current Autocorrelation Functions",
133 nframes, ntc, ncorr, tc, dt, eacNormal,
134 1, FALSE, FALSE, FALSE, 0, 0, 0);
135 do_view(oenv, fn_tca, "-nxy");
137 fp = xvgropen(fn_tc, "Transverse Current Autocorrelation Functions",
138 "Time (ps)", "TCAF", oenv);
139 for (i = 0; i < ncorr; i++)
142 fprintf(fp, "%g", i*dt);
143 for (k = 0; k < nk; k++)
145 for (j = 0; j < NPK; j++)
147 tcaf[k][i] += tc[NPK*k+j][i];
151 for (j = 0; j < NPK; j++)
153 tcafc[kc][i] += tc[NPK*k+j][i];
158 fprintf(fp, " %g", 1.0);
162 tcaf[k][i] /= tcaf[k][0];
163 fprintf(fp, " %g", tcaf[k][i]);
165 if (k+1 == kset_c[kc+1])
173 do_view(oenv, fn_tc, "-nxy");
177 fp_cub = xvgropen(fn_cub, "TCAFs and fits", "Time (ps)", "TCAF", oenv);
178 for (kc = 0; kc < nkc; kc++)
180 fprintf(fp_cub, "%g %g\n", 0.0, 1.0);
181 for (i = 1; i < ncorr; i++)
183 tcafc[kc][i] /= tcafc[kc][0];
184 fprintf(fp_cub, "%g %g\n", i*dt, tcafc[kc][i]);
186 fprintf(fp_cub, "&\n");
191 fp_vk = xvgropen(fn_vk, "Fits", "k (nm\\S-1\\N)",
192 "\\8h\\4 (10\\S-3\\N kg m\\S-1\\N s\\S-1\\N)", oenv);
193 fprintf(fp_vk, "@ s0 symbol 2\n");
194 fprintf(fp_vk, "@ s0 symbol color 1\n");
195 fprintf(fp_vk, "@ s0 linestyle 0\n");
198 fprintf(fp_vk, "@ s1 symbol 3\n");
199 fprintf(fp_vk, "@ s1 symbol color 2\n");
201 fp = xvgropen(fn_tcf, "TCAF Fits", "Time (ps)", "", oenv);
202 for (k = 0; k < nk; k++)
207 do_lmfit(ncorr, tcaf[k], sig, dt, 0, 0, ncorr*dt,
208 oenv, bDebugMode(), effnVAC, fitparms, 0);
209 eta = 1000*fitparms[1]*rho/
210 (4*fitparms[0]*PICO*norm2(kfac[k])/(NANO*NANO));
211 fprintf(stdout, "k %6.3f tau %6.3f eta %8.5f 10^-3 kg/(m s)\n",
212 norm(kfac[k]), fitparms[0], eta);
213 fprintf(fp_vk, "%6.3f %g\n", norm(kfac[k]), eta);
214 for (i = 0; i < ncorr; i++)
216 fprintf(fp, "%g %g\n", i*dt, fit_function(effnVAC, fitparms, i*dt));
221 do_view(oenv, fn_tcf, "-nxy");
225 fprintf(stdout, "Averaged over k-vectors:\n");
226 fprintf(fp_vk, "&\n");
227 for (k = 0; k < nkc; k++)
232 do_lmfit(ncorr, tcafc[k], sig, dt, 0, 0, ncorr*dt,
233 oenv, bDebugMode(), effnVAC, fitparms, 0);
234 eta = 1000*fitparms[1]*rho/
235 (4*fitparms[0]*PICO*norm2(kfac[kset_c[k]])/(NANO*NANO));
237 "k %6.3f tau %6.3f Omega %6.3f eta %8.5f 10^-3 kg/(m s)\n",
238 norm(kfac[kset_c[k]]), fitparms[0], fitparms[1], eta);
239 fprintf(fp_vk, "%6.3f %g\n", norm(kfac[kset_c[k]]), eta);
240 for (i = 0; i < ncorr; i++)
242 fprintf(fp_cub, "%g %g\n", i*dt, fit_function(effnVAC, fitparms, i*dt));
244 fprintf(fp_cub, "&\n");
246 fprintf(fp_vk, "&\n");
248 do_view(oenv, fn_cub, "-nxy");
251 do_view(oenv, fn_vk, "-nxy");
255 int gmx_tcaf(int argc, char *argv[])
257 const char *desc[] = {
258 "[THISMODULE] computes tranverse current autocorrelations.",
259 "These are used to estimate the shear viscosity, [GRK]eta[grk].",
260 "For details see: Palmer, Phys. Rev. E 49 (1994) pp 359-366.[PAR]",
261 "Transverse currents are calculated using the",
262 "k-vectors (1,0,0) and (2,0,0) each also in the [IT]y[it]- and [IT]z[it]-direction,",
263 "(1,1,0) and (1,-1,0) each also in the 2 other planes (these vectors",
264 "are not independent) and (1,1,1) and the 3 other box diagonals (also",
265 "not independent). For each k-vector the sine and cosine are used, in",
266 "combination with the velocity in 2 perpendicular directions. This gives",
267 "a total of 16*2*2=64 transverse currents. One autocorrelation is",
268 "calculated fitted for each k-vector, which gives 16 TCAFs. Each of",
269 "these TCAFs is fitted to [MATH]f(t) = [EXP]-v[exp]([COSH]Wv[cosh] + 1/W [SINH]Wv[sinh])[math],",
270 "[MATH]v = -t/(2 [GRK]tau[grk])[math], [MATH]W = [SQRT]1 - 4 [GRK]tau[grk] [GRK]eta[grk]/[GRK]rho[grk] k^2[sqrt][math], which gives 16 values of [GRK]tau[grk]",
271 "and [GRK]eta[grk]. The fit weights decay exponentially with time constant [MATH]w[math] (given with [TT]-wt[tt]) as [MATH][EXP]-t/w[exp][math], and the TCAF and",
272 "fit are calculated up to time [MATH]5*w[math].",
273 "The [GRK]eta[grk] values should be fitted to [MATH]1 - a [GRK]eta[grk](k) k^2[math], from which",
274 "one can estimate the shear viscosity at k=0.[PAR]",
275 "When the box is cubic, one can use the option [TT]-oc[tt], which",
276 "averages the TCAFs over all k-vectors with the same length.",
277 "This results in more accurate TCAFs.",
278 "Both the cubic TCAFs and fits are written to [TT]-oc[tt]",
279 "The cubic [GRK]eta[grk] estimates are also written to [TT]-ov[tt].[PAR]",
280 "With option [TT]-mol[tt], the transverse current is determined of",
281 "molecules instead of atoms. In this case, the index group should",
282 "consist of molecule numbers instead of atom numbers.[PAR]",
283 "The k-dependent viscosities in the [TT]-ov[tt] file should be",
284 "fitted to [MATH][GRK]eta[grk](k) = [GRK]eta[grk][SUB]0[sub] (1 - a k^2)[math] to obtain the viscosity at",
285 "infinite wavelength.[PAR]",
286 "[BB]Note:[bb] make sure you write coordinates and velocities often enough.",
287 "The initial, non-exponential, part of the autocorrelation function",
288 "is very important for obtaining a good fit."
291 static gmx_bool bMol = FALSE, bK34 = FALSE;
294 { "-mol", FALSE, etBOOL, {&bMol},
295 "Calculate TCAF of molecules" },
296 { "-k34", FALSE, etBOOL, {&bK34},
297 "Also use k=(3,0,0) and k=(4,0,0)" },
298 { "-wt", FALSE, etREAL, {&wt},
299 "Exponential decay time for the TCAF fit weights" }
306 gmx_bool bTPS, bTop; /* ,bCubic; */
308 atom_id *index, *atndx = NULL, at;
311 real t0, t1, dt, m, mtot, sysmass, rho, sx, cx;
313 int nframes, n_alloc, i, j, k, d;
314 rvec mv_mol, cm_mol, kfac[NK];
322 { efTRN, "-f", NULL, ffREAD },
323 { efTPS, NULL, NULL, ffOPTRD },
324 { efNDX, NULL, NULL, ffOPTRD },
325 { efXVG, "-ot", "transcur", ffOPTWR },
326 { efXVG, "-oa", "tcaf_all", ffWRITE },
327 { efXVG, "-o", "tcaf", ffWRITE },
328 { efXVG, "-of", "tcaf_fit", ffWRITE },
329 { efXVG, "-oc", "tcaf_cub", ffOPTWR },
330 { efXVG, "-ov", "visc_k", ffWRITE }
332 #define NFILE asize(fnm)
337 ppa = add_acf_pargs(&npargs, pa);
339 if (!parse_common_args(&argc, argv, PCA_CAN_VIEW | PCA_CAN_TIME | PCA_BE_NICE,
340 NFILE, fnm, npargs, ppa, asize(desc), desc, 0, NULL, &oenv))
345 bTop = read_tps_conf(ftp2fn(efTPS, NFILE, fnm), title, &top, &ePBC, NULL, NULL, box,
347 get_index(&top.atoms, ftp2fn_null(efNDX, NFILE, fnm), 1, &gnx, &index, &grpname);
353 gmx_fatal(FARGS, "Need a topology to determine the molecules");
355 atndx = top.mols.index;
369 sprintf(title, "Velocity Autocorrelation Function for %s", grpname);
372 for (i = 0; i < nk; i++)
374 if (iprod(v0[i], v1[i]) != 0)
376 gmx_fatal(FARGS, "DEATH HORROR: vectors not orthogonal");
378 if (iprod(v0[i], v2[i]) != 0)
380 gmx_fatal(FARGS, "DEATH HORROR: vectors not orthogonal");
382 if (iprod(v1[i], v2[i]) != 0)
384 gmx_fatal(FARGS, "DEATH HORROR: vectors not orthogonal");
390 for (i = 0; i < top.atoms.nr; i++)
392 sysmass += top.atoms.atom[i].m;
395 read_first_frame(oenv, &status, ftp2fn(efTRN, NFILE, fnm), &fr,
396 TRX_NEED_X | TRX_NEED_V);
406 bCubic = bCubic && !TRICLINIC(fr.box) &&
407 fabs(fr.box[XX][XX]-fr.box[YY][YY]) < 0.001*fr.box[XX][XX] &&
408 fabs(fr.box[XX][XX]-fr.box[ZZ][ZZ]) < 0.001*fr.box[XX][XX];
411 if (nframes >= n_alloc)
414 for (i = 0; i < ntc; i++)
416 srenew(tc[i], n_alloc);
420 rho += 1/det(fr.box);
421 for (k = 0; k < nk; k++)
423 for (d = 0; d < DIM; d++)
425 kfac[k][d] = 2*M_PI*v0[k][d]/fr.box[d][d];
428 for (i = 0; i < ntc; i++)
433 for (i = 0; i < gnx; i++)
440 for (j = 0; j < atndx[index[i]+1] - atndx[index[i]]; j++)
442 at = atndx[index[i]] + j;
443 m = top.atoms.atom[at].m;
444 mv_mol[XX] += m*fr.v[at][XX];
445 mv_mol[YY] += m*fr.v[at][YY];
446 mv_mol[ZZ] += m*fr.v[at][ZZ];
447 cm_mol[XX] += m*fr.x[at][XX];
448 cm_mol[YY] += m*fr.x[at][YY];
449 cm_mol[ZZ] += m*fr.x[at][ZZ];
452 svmul(1.0/mtot, cm_mol, cm_mol);
456 svmul(top.atoms.atom[index[i]].m, fr.v[index[i]], mv_mol);
461 copy_rvec(fr.x[index[i]], cm_mol);
464 for (k = 0; k < nk; k++)
466 sx = sin(iprod(kfac[k], cm_mol));
467 cx = cos(iprod(kfac[k], cm_mol));
468 tc[j][nframes] += sx*iprod(v1[k], mv_mol);
470 tc[j][nframes] += cx*iprod(v1[k], mv_mol);
472 tc[j][nframes] += sx*iprod(v2[k], mv_mol);
474 tc[j][nframes] += cx*iprod(v2[k], mv_mol);
482 while (read_next_frame(oenv, status, &fr));
485 dt = (t1-t0)/(nframes-1);
487 rho *= sysmass/nframes*AMU/(NANO*NANO*NANO);
488 fprintf(stdout, "Density = %g (kg/m^3)\n", rho);
489 process_tcaf(nframes, dt, nkc, tc, kfac, rho, wt,
490 opt2fn_null("-ot", NFILE, fnm),
491 opt2fn("-oa", NFILE, fnm), opt2fn("-o", NFILE, fnm),
492 opt2fn("-of", NFILE, fnm), opt2fn_null("-oc", NFILE, fnm),
493 opt2fn("-ov", NFILE, fnm), oenv);