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44 #include "gromacs/correlationfunctions/expfit.h"
45 #include "gromacs/correlationfunctions/integrate.h"
46 #include "gromacs/fft/fft.h"
47 #include "gromacs/fileio/xvgr.h"
48 #include "gromacs/gmxana/gmx_ana.h"
49 #include "gromacs/gmxana/gstat.h"
50 #include "gromacs/legacyheaders/copyrite.h"
51 #include "gromacs/legacyheaders/macros.h"
52 #include "gromacs/legacyheaders/typedefs.h"
53 #include "gromacs/legacyheaders/viewit.h"
54 #include "gromacs/math/gmxcomplex.h"
55 #include "gromacs/math/utilities.h"
56 #include "gromacs/utility/fatalerror.h"
57 #include "gromacs/utility/futil.h"
58 #include "gromacs/utility/smalloc.h"
59 #include "gromacs/utility/fatalerror.h"
60 #include "gromacs/math/gmxcomplex.h"
61 #include "gromacs/math/utilities.h"
64 /* Determines at which point in the array the fit should start */
65 int calc_nbegin(int nx, real x[], real tbegin)
70 /* Assume input x is sorted */
71 for (nbegin = 0; (nbegin < nx) && (x[nbegin] <= tbegin); nbegin++)
75 if ((nbegin == nx) || (nbegin == 0))
77 gmx_fatal(FARGS, "Begin time %f not in x-domain [%f through %f]\n",
78 tbegin, x[0], x[nx-1]);
81 /* Take the one closest to tbegin */
82 if (fabs(x[nbegin]-tbegin) > fabs(x[nbegin-1]-tbegin))
87 printf("nbegin = %d, x[nbegin] = %g, tbegin = %g\n",
88 nbegin, x[nbegin], tbegin);
93 real numerical_deriv(int nx, real x[], real y[], real fity[], real combined[], real dy[],
94 real tendInt, int nsmooth)
97 int i, nbegin, i0, i1;
98 real fac, fx, fy, integralSmth;
100 nbegin = calc_nbegin(nx, x, tendInt);
103 for (i = 0; (i < nbegin); i++)
107 fac = y[nbegin]/fity[nbegin];
108 printf("scaling fitted curve by %g\n", fac);
109 for (i = nbegin; (i < nx); i++)
111 combined[i] = fity[i]*fac;
117 i1 = min(nx-1, nbegin+nsmooth);
118 printf("Making smooth transition from %d through %d\n", i0, i1);
119 for (i = 0; (i < i0); i++)
123 for (i = i0; (i <= i1); i++)
125 fx = (i1-i)/(real)(i1-i0);
126 fy = (i-i0)/(real)(i1-i0);
129 fprintf(debug, "x: %g factors for smoothing: %10g %10g\n", x[i], fx, fy);
131 combined[i] = fx*y[i] + fy*fity[i];
133 for (i = i1+1; (i < nx); i++)
135 combined[i] = fity[i];
139 tmpfp = gmx_ffopen("integral_smth.xvg", "w");
140 integralSmth = print_and_integrate(tmpfp, nx, x[1]-x[0], combined, NULL, 1);
141 printf("SMOOTH integral = %10.5e\n", integralSmth);
143 dy[0] = (combined[1]-combined[0])/(x[1]-x[0]);
144 for (i = 1; (i < nx-1); i++)
146 dy[i] = (combined[i+1]-combined[i-1])/(x[i+1]-x[i-1]);
148 dy[nx-1] = (combined[nx-1]-combined[nx-2])/(x[nx-1]-x[nx-2]);
150 for (i = 0; (i < nx); i++)
158 void do_four(const char *fn, const char *cn, int nx, real x[], real dy[],
159 real eps0, real epsRF, const output_env_t oenv)
162 t_complex *tmp, gw, hw, kw;
164 real fac, nu, dt, *ptr, maxeps, numax;
169 /*while ((dy[nx-1] == 0.0) && (nx > 0))
173 gmx_fatal(FARGS, "Empty dataset in %s, line %d!", __FILE__, __LINE__);
183 printf("Doing FFT of %d points\n", nnx);
184 for (i = 0; (i < nx); i++)
188 if ((fftcode = gmx_fft_init_1d_real(&fft, nnx,
189 GMX_FFT_FLAG_NONE)) != 0)
191 gmx_fatal(FARGS, "gmx_fft_init_1d_real returned %d", fftcode);
193 if ((fftcode = gmx_fft_1d_real(fft, GMX_FFT_COMPLEX_TO_REAL,
194 (void *)tmp, (void *)tmp)) != 0)
196 gmx_fatal(FARGS, "gmx_fft_1d_real returned %d", fftcode);
198 gmx_fft_destroy(fft);
202 fac = (eps0-1)/tmp[0].re;
206 fac = ((eps0-1)/(2*epsRF+eps0))/tmp[0].re;
208 fp = xvgropen(fn, "Epsilon(\\8w\\4)", "Freq. (GHz)", "eps", oenv);
209 cp = xvgropen(cn, "Cole-Cole plot", "Eps'", "Eps''", oenv);
212 for (i = 0; (i < nxsav); i++)
216 kw.re = 1+fac*tmp[i].re;
217 kw.im = 1+fac*tmp[i].im;
221 gw = rcmul(fac, tmp[i]);
222 hw = rcmul(2*epsRF, gw);
230 nu = (i+1)*1000.0/(nnx*dt);
237 fprintf(fp, "%10.5e %10.5e %10.5e\n", nu, kw.re, kw.im);
238 fprintf(cp, "%10.5e %10.5e\n", kw.re, kw.im);
240 printf("MAXEPS = %10.5e at frequency %10.5e GHz (tauD = %8.1f ps)\n",
241 maxeps, numax, 1000/(2*M_PI*numax));
247 int gmx_dielectric(int argc, char *argv[])
249 const char *desc[] = {
250 "[THISMODULE] calculates frequency dependent dielectric constants",
251 "from the autocorrelation function of the total dipole moment in",
252 "your simulation. This ACF can be generated by [gmx-dipoles].",
253 "The functional forms of the available functions are:",
255 " * One parameter: y = [EXP]-a[SUB]1[sub] x[exp],",
256 " * Two parameters: y = a[SUB]2[sub] [EXP]-a[SUB]1[sub] x[exp],",
257 " * Three parameters: y = a[SUB]2[sub] [EXP]-a[SUB]1[sub] x[exp] + (1 - a[SUB]2[sub]) [EXP]-a[SUB]3[sub] x[exp].",
259 "Start values for the fit procedure can be given on the command line.",
260 "It is also possible to fix parameters at their start value, use [TT]-fix[tt]",
261 "with the number of the parameter you want to fix.",
263 "Three output files are generated, the first contains the ACF,",
264 "an exponential fit to it with 1, 2 or 3 parameters, and the",
265 "numerical derivative of the combination data/fit.",
266 "The second file contains the real and imaginary parts of the",
267 "frequency-dependent dielectric constant, the last gives a plot",
268 "known as the Cole-Cole plot, in which the imaginary",
269 "component is plotted as a function of the real component.",
270 "For a pure exponential relaxation (Debye relaxation) the latter",
271 "plot should be one half of a circle."
274 { efXVG, "-f", "dipcorr", ffREAD },
275 { efXVG, "-d", "deriv", ffWRITE },
276 { efXVG, "-o", "epsw", ffWRITE },
277 { efXVG, "-c", "cole", ffWRITE }
279 #define NFILE asize(fnm)
281 int i, j, nx, ny, nxtail, eFitFn, nfitparm;
282 real dt, integral, fitintegral, fac, rffac;
286 const char *legend[] = { "Correlation", "Std. Dev.", "Fit", "Combined", "Derivative" };
287 static int fix = 0, bX = 1, nsmooth = 3;
288 static real tendInt = 5.0, tbegin = 5.0, tend = 500.0;
289 static real A = 0.5, tau1 = 10.0, tau2 = 1.0, eps0 = 80, epsRF = 78.5, tail = 500.0;
292 { "-x1", FALSE, etBOOL, {&bX},
293 "use first column as [IT]x[it]-axis rather than first data set" },
294 { "-eint", FALSE, etREAL, {&tendInt},
295 "Time to end the integration of the data and start to use the fit"},
296 { "-bfit", FALSE, etREAL, {&tbegin},
297 "Begin time of fit" },
298 { "-efit", FALSE, etREAL, {&tend},
300 { "-tail", FALSE, etREAL, {&tail},
301 "Length of function including data and tail from fit" },
302 { "-A", FALSE, etREAL, {&A},
303 "Start value for fit parameter A" },
304 { "-tau1", FALSE, etREAL, {&tau1},
305 "Start value for fit parameter [GRK]tau[grk]1" },
306 { "-tau2", FALSE, etREAL, {&tau2},
307 "Start value for fit parameter [GRK]tau[grk]2" },
308 { "-eps0", FALSE, etREAL, {&eps0},
309 "[GRK]epsilon[grk]0 of your liquid" },
310 { "-epsRF", FALSE, etREAL, {&epsRF},
311 "[GRK]epsilon[grk] of the reaction field used in your simulation. A value of 0 means infinity." },
312 { "-fix", FALSE, etINT, {&fix},
313 "Fix parameters at their start values, A (2), tau1 (1), or tau2 (4)" },
314 { "-ffn", FALSE, etENUM, {s_ffn},
316 { "-nsmooth", FALSE, etINT, {&nsmooth},
317 "Number of points for smoothing" }
320 if (!parse_common_args(&argc, argv, PCA_CAN_TIME | PCA_CAN_VIEW,
321 NFILE, fnm, asize(pa), pa, asize(desc), desc, 0, NULL, &oenv))
325 please_cite(stdout, "Spoel98a");
326 printf("WARNING: non-polarizable models can never yield an infinite\n"
327 "dielectric constant that is different from 1. This is incorrect\n"
328 "in the reference given above (Spoel98a).\n\n");
331 nx = read_xvg(opt2fn("-f", NFILE, fnm), &yd, &ny);
332 dt = yd[0][1] - yd[0][0];
333 nxtail = min(tail/dt, nx);
335 printf("Read data set containing %d colums and %d rows\n", ny, nx);
336 printf("Assuming (from data) that timestep is %g, nxtail = %d\n",
339 for (i = 0; (i < ny); i++)
341 snew(y[i], max(nx, nxtail));
343 for (i = 0; (i < nx); i++)
346 for (j = 1; (j < ny); j++)
353 for (i = nx; (i < nxtail); i++)
355 y[0][i] = dt*i+y[0][0];
356 for (j = 1; (j < ny); j++)
365 /* We have read a file WITHOUT standard deviations, so we make our own... */
368 printf("Creating standard deviation numbers ...\n");
372 fac = 1.0/((real)nx);
373 for (i = 0; (i < nx); i++)
379 eFitFn = sffn2effn(s_ffn);
380 nfitparm = effnNparams(eFitFn);
397 integral = print_and_integrate(NULL, calc_nbegin(nx, y[0], tbegin),
399 integral += do_lmfit(nx, y[1], y[2], dt, y[0], tbegin, tend,
400 oenv, TRUE, eFitFn, fitparms, fix, NULL);
401 for (i = 0; i < nx; i++)
403 y[3][i] = fit_function(eFitFn, fitparms, y[0][i]);
408 /* This means infinity! */
414 lambda = (eps0 - 1.0)/(2*epsRF - 1.0);
415 rffac = (2*epsRF+eps0)/(2*epsRF+1);
417 printf("DATA INTEGRAL: %5.1f, tauD(old) = %5.1f ps, "
418 "tau_slope = %5.1f, tau_slope,D = %5.1f ps\n",
419 integral, integral*rffac, fitparms[0], fitparms[0]*rffac);
421 printf("tau_D from tau1 = %8.3g , eps(Infty) = %8.3f\n",
422 fitparms[0]*(1 + fitparms[1]*lambda),
423 1 + ((1 - fitparms[1])*(eps0 - 1))/(1 + fitparms[1]*lambda));
425 fitintegral = numerical_deriv(nx, y[0], y[1], y[3], y[4], y[5], tendInt, nsmooth);
426 printf("FIT INTEGRAL (tau_M): %5.1f, tau_D = %5.1f\n",
427 fitintegral, fitintegral*rffac);
429 /* Now we have the negative gradient of <Phi(0) Phi(t)> */
430 write_xvg(opt2fn("-d", NFILE, fnm), "Data", nx-1, 6, y, legend, oenv);
432 /* Do FFT and analysis */
433 do_four(opt2fn("-o", NFILE, fnm), opt2fn("-c", NFILE, fnm),
434 nx-1, y[0], y[5], eps0, epsRF, oenv);
436 do_view(oenv, opt2fn("-o", NFILE, fnm), "-nxy");
437 do_view(oenv, opt2fn("-c", NFILE, fnm), NULL);
438 do_view(oenv, opt2fn("-d", NFILE, fnm), "-nxy");