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45 #include "gromacs/commandline/pargs.h"
46 #include "gromacs/commandline/viewit.h"
47 #include "gromacs/correlationfunctions/autocorr.h"
48 #include "gromacs/fileio/confio.h"
49 #include "gromacs/fileio/enxio.h"
50 #include "gromacs/fileio/matio.h"
51 #include "gromacs/fileio/tpxio.h"
52 #include "gromacs/fileio/trxio.h"
53 #include "gromacs/fileio/xvgr.h"
54 #include "gromacs/gmxana/gmx_ana.h"
55 #include "gromacs/linearalgebra/nrjac.h"
56 #include "gromacs/listed_forces/bonded.h"
57 #include "gromacs/math/functions.h"
58 #include "gromacs/math/units.h"
59 #include "gromacs/math/vec.h"
60 #include "gromacs/math/vecdump.h"
61 #include "gromacs/mdtypes/md_enums.h"
62 #include "gromacs/pbcutil/pbc.h"
63 #include "gromacs/pbcutil/rmpbc.h"
64 #include "gromacs/statistics/statistics.h"
65 #include "gromacs/topology/index.h"
66 #include "gromacs/topology/topology.h"
67 #include "gromacs/trajectory/energyframe.h"
68 #include "gromacs/utility/arraysize.h"
69 #include "gromacs/utility/binaryinformation.h"
70 #include "gromacs/utility/cstringutil.h"
71 #include "gromacs/utility/exceptions.h"
72 #include "gromacs/utility/fatalerror.h"
73 #include "gromacs/utility/futil.h"
74 #include "gromacs/utility/gmxassert.h"
75 #include "gromacs/utility/smalloc.h"
77 #define e2d(x) gmx::c_enm2Debye*(x)
78 constexpr double EANG2CM = gmx::c_electronCharge * 1.0e-10; /* e Angstrom to Coulomb meter */
79 constexpr double CM2D = gmx::c_speedOfLight * 1.0e+24; /* Coulomb meter to Debye */
92 static t_gkrbin* mk_gkrbin(real radius, real rcmax, gmx_bool bPhi, int ndegrees)
100 if ((ptr = getenv("GMX_DIPOLE_SPACING")) != nullptr)
102 double bw = strtod(ptr, nullptr);
107 gb->spacing = 0.01; /* nm */
109 gb->nelem = 1 + static_cast<int>(radius / gb->spacing);
116 gb->nx = 1 + static_cast<int>(rcmax / gb->spacing);
119 snew(gb->elem, gb->nelem);
120 snew(gb->count, gb->nelem);
122 snew(gb->cmap, gb->nx);
123 gb->ny = std::max(2, ndegrees);
124 for (i = 0; (i < gb->nx); i++)
126 snew(gb->cmap[i], gb->ny);
133 static void done_gkrbin(t_gkrbin** gb)
141 static void add2gkr(t_gkrbin* gb, real r, real cosa, real phi)
143 int cy, index = gmx::roundToInt(r / gb->spacing);
146 if (index < gb->nelem)
148 gb->elem[index] += cosa;
153 alpha = std::acos(cosa);
156 cy = static_cast<int>((M_PI + phi) * gb->ny / (2 * M_PI));
160 cy = static_cast<int>((alpha * gb->ny) / M_PI); /*((1+cosa)*0.5*(gb->ny));*/
162 cy = std::min(gb->ny - 1, std::max(0, cy));
165 fprintf(debug, "CY: %10f %5d\n", alpha, cy);
167 gb->cmap[index][cy] += 1;
171 static void rvec2sprvec(rvec dipcart, rvec dipsp)
174 dipsp[0] = std::sqrt(dipcart[XX] * dipcart[XX] + dipcart[YY] * dipcart[YY]
175 + dipcart[ZZ] * dipcart[ZZ]); /* R */
176 dipsp[1] = std::atan2(dipcart[YY], dipcart[XX]); /* Theta */
177 dipsp[2] = std::atan2(std::sqrt(dipcart[XX] * dipcart[XX] + dipcart[YY] * dipcart[YY]),
178 dipcart[ZZ]); /* Phi */
182 static void do_gkr(t_gkrbin* gb,
194 static rvec* xcm[2] = { nullptr, nullptr };
195 int gi, gj, j0, j1, i, j, k, n, grp0, grp1;
196 real qtot, q, cosa, rr, phi;
200 for (n = 0; (n < ncos); n++)
204 snew(xcm[n], ngrp[n]);
206 for (i = 0; (i < ngrp[n]); i++)
208 /* Calculate center of mass of molecule */
214 copy_rvec(x[j0 + nAtom[n] - 1], xcm[n][i]);
219 clear_rvec(xcm[n][i]);
221 for (j = j0; j < j1; j++)
223 q = std::abs(atom[j].q);
225 for (k = 0; k < DIM; k++)
227 xcm[n][i][k] += q * x[j][k];
230 svmul(1 / qtot, xcm[n][i], xcm[n][i]);
234 set_pbc(&pbc, pbcType, box);
237 for (i = 0; i < ngrp[grp0]; i++)
239 gi = molindex[grp0][i];
240 j0 = (ncos == 2) ? 0 : i + 1;
241 for (j = j0; j < ngrp[grp1]; j++)
243 gj = molindex[grp1][j];
244 if ((iprod(mu[gi], mu[gi]) > 0) && (iprod(mu[gj], mu[gj]) > 0))
246 /* Compute distance between molecules including PBC */
247 pbc_dx(&pbc, xcm[grp0][i], xcm[grp1][j], dx);
253 rvec r_ij, r_kj, r_kl, mm, nn;
256 copy_rvec(xcm[grp0][i], xj);
257 copy_rvec(xcm[grp1][j], xk);
258 rvec_add(xj, mu[gi], xi);
259 rvec_add(xk, mu[gj], xl);
273 cosa = std::cos(phi);
277 cosa = cos_angle(mu[gi], mu[gj]);
280 if (debug || std::isnan(cosa))
282 fprintf(debug ? debug : stderr,
283 "mu[%d] = %5.2f %5.2f %5.2f |mi| = %5.2f, mu[%d] = %5.2f %5.2f %5.2f "
284 "|mj| = %5.2f rr = %5.2f cosa = %5.2f\n",
299 add2gkr(gb, rr, cosa, phi);
305 static real normalize_cmap(t_gkrbin* gb)
312 for (i = 0; (i < gb->nx); i++)
314 vol = 4 * M_PI * gmx::square(gb->spacing * i) * gb->spacing;
315 for (j = 0; (j < gb->ny); j++)
317 gb->cmap[i][j] /= vol;
318 hi = std::max(hi, gb->cmap[i][j]);
323 gmx_fatal(FARGS, "No data in the cmap");
328 static void print_cmap(const char* cmap, t_gkrbin* gb, int* nlevels)
335 t_rgb rlo = { 1, 1, 1 };
336 t_rgb rhi = { 0, 0, 0 };
338 hi = normalize_cmap(gb);
339 snew(xaxis, gb->nx + 1);
340 for (i = 0; (i < gb->nx + 1); i++)
342 xaxis[i] = i * gb->spacing;
345 for (j = 0; (j < gb->ny); j++)
349 yaxis[j] = (360.0 * j) / (gb->ny - 1.0) - 180;
353 yaxis[j] = (180.0 * j) / (gb->ny - 1.0);
355 /*2.0*j/(gb->ny-1.0)-1.0;*/
357 out = gmx_ffopen(cmap, "w");
360 "Dipole Orientation Distribution",
363 gb->bPhi ? "Phi" : "Alpha",
379 static void print_gkrbin(const char* fn, t_gkrbin* gb, int ngrp, int nframes, real volume, const gmx_output_env_t* oenv)
381 /* We compute Gk(r), gOO and hOO according to
382 * Nymand & Linse, JCP 112 (2000) pp 6386-6395.
383 * In this implementation the angle between dipoles is stored
384 * rather than their inner product. This allows to take polarizible
385 * models into account. The RDF is calculated as well, almost for free!
388 const char* leg[] = { "G\\sk\\N(r)", "< cos >", "h\\sOO\\N", "g\\sOO\\N", "Energy" };
390 real x0, x1, ggg, Gkr, vol_s, rho, gOO, hOO, cosav, ener;
393 fp = xvgropen(fn, "Distance dependent Gk", "r (nm)", "G\\sk\\N(r)", oenv);
394 xvgr_legend(fp, asize(leg), leg, oenv);
396 Gkr = 1; /* Self-dipole inproduct = 1 */
401 fprintf(debug, "Number density is %g molecules / nm^3\n", rho);
402 fprintf(debug, "ngrp = %d, nframes = %d\n", ngrp, nframes);
405 last = gb->nelem - 1;
406 while (last > 1 && gb->elem[last - 1] == 0)
411 /* Divide by dipole squared, by number of frames, by number of origins.
412 * Multiply by 2 because we only take half the matrix of interactions
415 fac = 2.0 / (ngrp * nframes);
418 for (i = 0; i < last; i++)
420 /* Centre of the coordinate in the spherical layer */
421 x1 = x0 + gb->spacing;
423 /* Volume of the layer */
424 vol_s = (4.0 / 3.0) * M_PI * (x1 * x1 * x1 - x0 * x0 * x0);
427 gOO = gb->count[i] * fac / (rho * vol_s);
429 /* Dipole correlation hOO, normalized by the relative number density, like
430 * in a Radial distribution function.
432 ggg = gb->elem[i] * fac;
433 hOO = 3.0 * ggg / (rho * vol_s);
437 cosav = gb->elem[i] / gb->count[i];
443 ener = -0.5 * cosav * gmx::c_one4PiEps0 / (x1 * x1 * x1);
445 fprintf(fp, "%10.5e %12.5e %12.5e %12.5e %12.5e %12.5e\n", x1, Gkr, cosav, hOO, gOO, ener);
454 read_mu_from_enx(ener_file_t fmu, int Vol, const ivec iMu, rvec mu, real* vol, real* t, int nre, t_enxframe* fr)
460 bCont = do_enx(fmu, fr);
464 "Something strange: expected %d entries in energy file at step %s\n(time %g) but "
465 "found %d entries\n",
467 gmx_step_str(fr->step, buf),
474 if (Vol != -1) /* we've got Volume in the energy file */
476 *vol = fr->ener[Vol].e;
478 for (i = 0; i < DIM; i++)
480 mu[i] = fr->ener[iMu[i]].e;
488 static void neutralize_mols(int n, const int* index, const t_block* mols, t_atom* atom)
491 int ncharged, m, a0, a1, a;
494 for (m = 0; m < n; m++)
496 a0 = mols->index[index[m]];
497 a1 = mols->index[index[m] + 1];
500 for (a = a0; a < a1; a++)
505 /* This check is only for the count print */
506 if (std::abs(qtot) > 0.01)
512 /* Remove the net charge at the center of mass */
513 for (a = a0; a < a1; a++)
515 atom[a].q -= qtot * atom[a].m / mtot;
522 printf("There are %d charged molecules in the selection,\n"
523 "will subtract their charge at their center of mass\n",
528 static void mol_dip(int k0, int k1, rvec x[], const t_atom atom[], rvec mu)
534 for (k = k0; (k < k1); k++)
537 for (m = 0; (m < DIM); m++)
539 mu[m] += q * x[k][m];
544 static void mol_quad(int k0, int k1, rvec x[], const t_atom atom[], rvec quad)
546 int i, k, m, n, niter;
547 real q, r2, mass, masstot;
548 rvec com; /* center of mass */
549 rvec r; /* distance of atoms to center of mass */
551 double dd[DIM], **ev;
555 for (i = 0; (i < DIM); i++)
562 /* Compute center of mass */
565 for (k = k0; (k < k1); k++)
569 for (i = 0; (i < DIM); i++)
571 com[i] += mass * x[k][i];
574 svmul((1.0 / masstot), com, com);
576 /* We want traceless quadrupole moments, so let us calculate the complete
577 * quadrupole moment tensor and diagonalize this tensor to get
578 * the individual components on the diagonal.
581 #define delta(a, b) (((a) == (b)) ? 1.0 : 0.0)
583 for (m = 0; (m < DIM); m++)
585 for (n = 0; (n < DIM); n++)
590 for (k = k0; (k < k1); k++) /* loop over atoms in a molecule */
592 q = (atom[k].q) * 100.0;
593 rvec_sub(x[k], com, r);
595 for (m = 0; (m < DIM); m++)
597 for (n = 0; (n < DIM); n++)
599 inten[m][n] += 0.5 * q * (3.0 * r[m] * r[n] - r2 * delta(m, n)) * EANG2CM * CM2D;
605 for (i = 0; (i < DIM); i++)
607 fprintf(debug, "Q[%d] = %8.3f %8.3f %8.3f\n", i, inten[i][XX], inten[i][YY], inten[i][ZZ]);
611 /* We've got the quadrupole tensor, now diagonalize the sucker */
612 jacobi(inten, 3, dd, ev, &niter);
616 for (i = 0; (i < DIM); i++)
618 fprintf(debug, "ev[%d] = %8.3f %8.3f %8.3f\n", i, ev[i][XX], ev[i][YY], ev[i][ZZ]);
620 for (i = 0; (i < DIM); i++)
622 fprintf(debug, "Q'[%d] = %8.3f %8.3f %8.3f\n", i, inten[i][XX], inten[i][YY], inten[i][ZZ]);
625 /* Sort the eigenvalues, for water we know that the order is as follows:
629 * At the moment I have no idea how this will work out for other molecules...
634 std::swap(dd[0], dd[1]);
638 std::swap(dd[1], dd[2]);
642 std::swap(dd[0], dd[1]);
645 for (m = 0; (m < DIM); m++)
647 quad[0] = dd[2]; /* yy */
648 quad[1] = dd[0]; /* zz */
649 quad[2] = dd[1]; /* xx */
654 pr_rvec(debug, 0, "Quadrupole", quad, DIM, TRUE);
658 for (i = 0; (i < DIM); i++)
668 * Calculates epsilon according to M. Neumann, Mol. Phys. 50, 841 (1983)
670 static real calc_eps(double M_diff, double volume, double epsRF, double temp)
672 double eps, A, teller, noemer;
673 double eps_0 = 8.854187817e-12; /* epsilon_0 in C^2 J^-1 m^-1 */
674 double fac = 1.112650021e-59; /* converts Debye^2 to C^2 m^2 */
677 / (3 * eps_0 * volume * gmx::c_nano * gmx::c_nano * gmx::c_nano * gmx::c_boltzmann * temp);
686 teller = 1 + (A * 2 * epsRF / (2 * epsRF + 1));
687 noemer = 1 - (A / (2 * epsRF + 1));
689 eps = teller / noemer;
694 static void update_slab_dipoles(int k0, int k1, rvec x[], rvec mu, int idim, int nslice, rvec slab_dipole[], matrix box)
699 for (k = k0; (k < k1); k++)
704 k = (static_cast<int>(xdim * nslice / box[idim][idim] + nslice)) % nslice;
705 rvec_inc(slab_dipole[k], mu);
708 static void dump_slab_dipoles(const char* fn,
714 const gmx_output_env_t* oenv)
720 const char* leg_dim[4] = { "\\f{12}m\\f{4}\\sX\\N",
721 "\\f{12}m\\f{4}\\sY\\N",
722 "\\f{12}m\\f{4}\\sZ\\N",
723 "\\f{12}m\\f{4}\\stot\\N" };
725 sprintf(buf, "Box-%c (nm)", 'X' + idim);
726 fp = xvgropen(fn, "Average dipole moment per slab", buf, "\\f{12}m\\f{4} (D)", oenv);
727 xvgr_legend(fp, DIM, leg_dim, oenv);
728 for (i = 0; (i < nslice); i++)
730 mutot = norm(slab_dipole[i]) / nframes;
732 "%10.3f %10.3f %10.3f %10.3f %10.3f\n",
733 ((i + 0.5) * box[idim][idim]) / nslice,
734 slab_dipole[i][XX] / nframes,
735 slab_dipole[i][YY] / nframes,
736 slab_dipole[i][ZZ] / nframes,
740 do_view(oenv, fn, "-autoscale xy -nxy");
743 static void compute_avercos(int n, rvec dip[], real* dd, rvec axis, gmx_bool bPairs)
746 double dc, d, ddc1, ddc2, ddc3;
747 rvec xxx = { 1, 0, 0 };
748 rvec yyy = { 0, 1, 0 };
749 rvec zzz = { 0, 0, 1 };
752 ddc1 = ddc2 = ddc3 = 0;
753 for (i = k = 0; (i < n); i++)
755 ddc1 += std::abs(cos_angle(dip[i], xxx));
756 ddc2 += std::abs(cos_angle(dip[i], yyy));
757 ddc3 += std::abs(cos_angle(dip[i], zzz));
760 for (j = i + 1; (j < n); j++, k++)
762 dc = cos_angle(dip[i], dip[j]);
773 static void do_dip(const t_topology* top,
777 const char* out_mtot,
779 const char* out_aver,
785 const char* corrtype,
810 const gmx_output_env_t* oenv)
812 const char* leg_mtot[] = { "M\\sx \\N", "M\\sy \\N", "M\\sz \\N", "|M\\stot \\N|" };
813 #define NLEGMTOT asize(leg_mtot)
814 const char* leg_eps[] = { "epsilon", "G\\sk", "g\\sk" };
815 #define NLEGEPS asize(leg_eps)
816 const char* leg_aver[] = { "< |M|\\S2\\N >",
818 "< |M|\\S2\\N > - < |M| >\\S2\\N",
819 "< |M| >\\S2\\N / < |M|\\S2\\N >" };
820 #define NLEGAVER asize(leg_aver)
821 const char* leg_cosaver[] = { "\\f{4}<|cos\\f{12}q\\f{4}\\sij\\N|>",
823 "\\f{4}<|cos\\f{12}q\\f{4}\\siX\\N|>",
824 "\\f{4}<|cos\\f{12}q\\f{4}\\siY\\N|>",
825 "\\f{4}<|cos\\f{12}q\\f{4}\\siZ\\N|>" };
826 #define NLEGCOSAVER asize(leg_cosaver)
827 const char* leg_adip[] = { "<mu>", "Std. Dev.", "Error" };
828 #define NLEGADIP asize(leg_adip)
830 FILE * outdd, *outmtot, *outaver, *outeps, *caver = nullptr;
831 FILE * dip3d = nullptr, *adip = nullptr;
832 rvec * x, *dipole = nullptr, mu_t, quad, *dipsp = nullptr;
833 t_gkrbin* gkrbin = nullptr;
834 gmx_enxnm_t* enm = nullptr;
836 int nframes = 1000, nre, timecheck = 0, ncolour = 0;
837 ener_file_t fmu = nullptr;
838 int i, n, m, natom = 0, gnx_tot, teller, tel3;
840 int * dipole_bin, ndipbin, ibin, iVol, idim = -1;
842 real rcut = 0, t, t0, t1, dt, dd, rms_cos;
845 gmx_bool bCorr, bTotal, bCont;
846 double M_diff = 0, epsilon, invtel, vol_aver;
847 double mu_ave, mu_mol, M2_ave = 0, M_ave2 = 0, M_av[DIM], M_av2[DIM];
848 double M[3], M2[3], M4[3], Gk = 0, g_k = 0;
849 gmx_stats_t * Qlsq, mulsq, muframelsq = nullptr;
851 real** muall = nullptr;
852 rvec* slab_dipoles = nullptr;
853 const t_atom* atom = nullptr;
854 const t_block* mols = nullptr;
855 gmx_rmpbc_t gpbc = nullptr;
862 GMX_RELEASE_ASSERT(ncos == 1 || ncos == 2, "Invalid number of groups used with -ncos");
868 /* initialize to a negative value so we can see that it wasn't picked up */
869 iMu[XX] = iMu[YY] = iMu[ZZ] = -1;
872 fmu = open_enx(mufn, "r");
873 do_enxnms(fmu, &nre, &enm);
875 /* Determine the indexes of the energy grps we need */
876 for (i = 0; (i < nre); i++)
878 if (std::strstr(enm[i].name, "Volume"))
882 else if (std::strstr(enm[i].name, "Mu-X"))
886 else if (std::strstr(enm[i].name, "Mu-Y"))
890 else if (std::strstr(enm[i].name, "Mu-Z"))
895 if (iMu[XX] < 0 || iMu[YY] < 0 || iMu[ZZ] < 0)
897 gmx_fatal(FARGS, "No index for Mu-X, Mu-Y or Mu-Z energy group.");
902 atom = top->atoms.atom;
905 if ((iVol == -1) && bMU)
907 printf("Using Volume from topology: %g nm^3\n", volume);
910 /* Correlation stuff */
911 bCorr = (corrtype[0] != 'n');
912 bTotal = (corrtype[0] == 't');
918 snew(muall[0], nframes * DIM);
923 for (i = 0; (i < gnx[0]); i++)
925 snew(muall[i], nframes * DIM);
930 /* Allocate array which contains for every molecule in a frame the
935 snew(dipole, gnx_tot);
940 for (i = 0; (i < DIM); i++)
942 Qlsq[i] = gmx_stats_init();
944 mulsq = gmx_stats_init();
946 /* Open all the files */
947 outmtot = xvgropen(out_mtot,
948 "Total dipole moment of the simulation box vs. time",
950 "Total Dipole Moment (Debye)",
952 outeps = xvgropen(out_eps, "Epsilon and Kirkwood factors", "Time (ps)", "", oenv);
953 outaver = xvgropen(out_aver, "Total dipole moment", "Time (ps)", "D", oenv);
956 idim = axtitle[0] - 'X';
957 if ((idim < 0) || (idim >= DIM))
959 idim = axtitle[0] - 'x';
961 if ((idim < 0) || (idim >= DIM))
969 fprintf(stderr, "axtitle = %s, nslices = %d, idim = %d\n", axtitle, nslices, idim);
972 snew(slab_dipoles, nslices);
973 fprintf(stderr, "Doing slab analysis\n");
979 adip = xvgropen(fnadip, "Average molecular dipole", "Dipole (D)", "", oenv);
980 xvgr_legend(adip, NLEGADIP, leg_adip, oenv);
984 caver = xvgropen(cosaver,
985 bPairs ? "Average pair orientation" : "Average absolute dipole orientation",
989 xvgr_legend(caver, NLEGCOSAVER, bPairs ? leg_cosaver : &(leg_cosaver[1]), oenv);
994 snew(dipsp, gnx_tot);
996 /* we need a dummy file for gnuplot */
997 dip3d = gmx_ffopen("dummy.dat", "w");
998 fprintf(dip3d, "%f %f %f", 0.0, 0.0, 0.0);
1001 dip3d = gmx_ffopen(fndip3d, "w");
1004 gmx::BinaryInformationSettings settings;
1005 settings.generatedByHeader(true);
1006 settings.linePrefix("# ");
1007 gmx::printBinaryInformation(dip3d, output_env_get_program_context(oenv), settings);
1009 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR
1012 /* Write legends to all the files */
1013 xvgr_legend(outmtot, NLEGMTOT, leg_mtot, oenv);
1014 xvgr_legend(outaver, NLEGAVER, leg_aver, oenv);
1016 if (bMU && (mu_aver == -1))
1018 xvgr_legend(outeps, NLEGEPS - 2, leg_eps, oenv);
1022 xvgr_legend(outeps, NLEGEPS, leg_eps, oenv);
1028 /* Read the first frame from energy or traj file */
1033 bCont = read_mu_from_enx(fmu, iVol, iMu, mu_t, &volume, &t, nre, fr);
1036 timecheck = check_times(t);
1041 if ((teller % 10) == 0)
1043 fprintf(stderr, "\r Skipping Frame %6d, time: %8.3f", teller, t);
1049 printf("End of %s reached\n", mufn);
1052 } while (bCont && (timecheck < 0));
1056 natom = read_first_x(oenv, &status, fn, &t, &x, box);
1059 /* Calculate spacing for dipole bin (simple histogram) */
1060 ndipbin = 1 + static_cast<int>(mu_max / 0.01);
1061 snew(dipole_bin, ndipbin);
1063 for (m = 0; (m < DIM); m++)
1065 M[m] = M2[m] = M4[m] = 0.0;
1070 /* Use 0.7 iso 0.5 to account for pressure scaling */
1071 /* rcut = 0.7*sqrt(max_cutoff2(box)); */
1073 * std::sqrt(gmx::square(box[XX][XX]) + gmx::square(box[YY][YY]) + gmx::square(box[ZZ][ZZ]));
1075 gkrbin = mk_gkrbin(rcut, rcmax, bPhi, ndegrees);
1077 gpbc = gmx_rmpbc_init(&top->idef, pbcType, natom);
1079 /* Start while loop over frames */
1084 if (bCorr && (teller >= nframes))
1089 srenew(muall[0], nframes * DIM);
1093 for (i = 0; (i < gnx_tot); i++)
1095 srenew(muall[i], nframes * DIM);
1101 muframelsq = gmx_stats_init();
1104 for (m = 0; (m < DIM); m++)
1111 /* Copy rvec into double precision local variable */
1112 for (m = 0; (m < DIM); m++)
1120 for (m = 0; (m < DIM); m++)
1125 gmx_rmpbc(gpbc, natom, box, x);
1127 /* Begin loop of all molecules in frame */
1128 for (n = 0; (n < ncos); n++)
1130 for (i = 0; (i < gnx[n]); i++)
1134 ind0 = mols->index[molindex[n][i]];
1135 ind1 = mols->index[molindex[n][i] + 1];
1137 mol_dip(ind0, ind1, x, atom, dipole[i]);
1138 gmx_stats_add_point(mulsq, 0, norm(dipole[i]), 0, 0);
1139 gmx_stats_add_point(muframelsq, 0, norm(dipole[i]), 0, 0);
1142 update_slab_dipoles(ind0, ind1, x, dipole[i], idim, nslices, slab_dipoles, box);
1146 mol_quad(ind0, ind1, x, atom, quad);
1147 for (m = 0; (m < DIM); m++)
1149 gmx_stats_add_point(Qlsq[m], 0, quad[m], 0, 0);
1152 if (bCorr && !bTotal)
1154 tel3 = DIM * teller;
1155 muall[i][tel3 + XX] = dipole[i][XX];
1156 muall[i][tel3 + YY] = dipole[i][YY];
1157 muall[i][tel3 + ZZ] = dipole[i][ZZ];
1160 for (m = 0; (m < DIM); m++)
1162 M_av[m] += dipole[i][m]; /* M per frame */
1163 mu_mol += dipole[i][m] * dipole[i][m]; /* calc. mu for distribution */
1165 mu_mol = std::sqrt(mu_mol);
1167 mu_ave += mu_mol; /* calc. the average mu */
1169 /* Update the dipole distribution */
1170 ibin = gmx::roundToInt(ndipbin * mu_mol / mu_max);
1178 rvec2sprvec(dipole[i], dipsp[i]);
1180 if (dipsp[i][YY] > -M_PI && dipsp[i][YY] < -0.5 * M_PI)
1182 if (dipsp[i][ZZ] < 0.5 * M_PI)
1191 else if (dipsp[i][YY] > -0.5 * M_PI && dipsp[i][YY] < 0.0 * M_PI)
1193 if (dipsp[i][ZZ] < 0.5 * M_PI)
1202 else if (dipsp[i][YY] > 0.0 && dipsp[i][YY] < 0.5 * M_PI)
1204 if (dipsp[i][ZZ] < 0.5 * M_PI)
1213 else if (dipsp[i][YY] > 0.5 * M_PI && dipsp[i][YY] < M_PI)
1215 if (dipsp[i][ZZ] < 0.5 * M_PI)
1227 "set arrow %d from %f, %f, %f to %f, %f, %f lt %d # %d %d\n",
1232 x[ind0][XX] + dipole[i][XX] / 25,
1233 x[ind0][YY] + dipole[i][YY] / 25,
1234 x[ind0][ZZ] + dipole[i][ZZ] / 25,
1240 } /* End loop of all molecules in frame */
1244 fprintf(dip3d, "set title \"t = %4.3f\"\n", t);
1245 fprintf(dip3d, "set xrange [0.0:%4.2f]\n", box[XX][XX]);
1246 fprintf(dip3d, "set yrange [0.0:%4.2f]\n", box[YY][YY]);
1247 fprintf(dip3d, "set zrange [0.0:%4.2f]\n\n", box[ZZ][ZZ]);
1248 fprintf(dip3d, "splot 'dummy.dat' using 1:2:3 w vec\n");
1249 fprintf(dip3d, "pause -1 'Hit return to continue'\n");
1253 /* Compute square of total dipole */
1254 for (m = 0; (m < DIM); m++)
1256 M_av2[m] = M_av[m] * M_av[m];
1261 compute_avercos(gnx_tot, dipole, &dd, dipaxis, bPairs);
1262 rms_cos = std::sqrt(gmx::square(dipaxis[XX] - 0.5) + gmx::square(dipaxis[YY] - 0.5)
1263 + gmx::square(dipaxis[ZZ] - 0.5));
1267 "%10.3e %10.3e %10.3e %10.3e %10.3e %10.3e\n",
1278 "%10.3e %10.3e %10.3e %10.3e %10.3e\n",
1289 do_gkr(gkrbin, ncos, gnx, molindex, mols->index, x, dipole, pbcType, box, atom, gkatom);
1294 tel3 = DIM * teller;
1295 muall[0][tel3 + XX] = M_av[XX];
1296 muall[0][tel3 + YY] = M_av[YY];
1297 muall[0][tel3 + ZZ] = M_av[ZZ];
1300 /* Write to file the total dipole moment of the box, and its components
1303 if ((skip == 0) || ((teller % skip) == 0))
1306 "%10g %12.8e %12.8e %12.8e %12.8e\n",
1311 std::sqrt(M_av2[XX] + M_av2[YY] + M_av2[ZZ]));
1314 for (m = 0; (m < DIM); m++)
1318 M4[m] += gmx::square(M_av2[m]);
1320 /* Increment loop counter */
1323 /* Calculate for output the running averages */
1324 invtel = 1.0 / teller;
1325 M2_ave = (M2[XX] + M2[YY] + M2[ZZ]) * invtel;
1326 M_ave2 = invtel * (invtel * (M[XX] * M[XX] + M[YY] * M[YY] + M[ZZ] * M[ZZ]));
1327 M_diff = M2_ave - M_ave2;
1329 /* Compute volume from box in traj, else we use the one from above */
1336 epsilon = calc_eps(M_diff, (vol_aver / teller), epsilonRF, temp);
1338 /* Calculate running average for dipole */
1341 mu_aver = (mu_ave / gnx_tot) * invtel;
1344 if ((skip == 0) || ((teller % skip) == 0))
1346 /* Write to file < |M|^2 >, |< M >|^2. And the difference between
1347 * the two. Here M is sum mu_i. Further write the finite system
1348 * Kirkwood G factor and epsilon.
1350 fprintf(outaver, "%10g %10.3e %10.3e %10.3e %10.3e\n", t, M2_ave, M_ave2, M_diff, M_ave2 / M2_ave);
1355 gmx_stats_get_average(muframelsq, &aver);
1356 fprintf(adip, "%10g %f \n", t, aver);
1359 printf("%f %f\n", norm(dipole[0]), norm(dipole[1]));
1361 if (!bMU || (mu_aver != -1))
1363 /* Finite system Kirkwood G-factor */
1364 Gk = M_diff / (gnx_tot * mu_aver * mu_aver);
1365 /* Infinite system Kirkwood G-factor */
1366 if (epsilonRF == 0.0)
1368 g_k = ((2 * epsilon + 1) * Gk / (3 * epsilon));
1372 g_k = ((2 * epsilonRF + epsilon) * (2 * epsilon + 1) * Gk
1373 / (3 * epsilon * (2 * epsilonRF + 1)));
1376 fprintf(outeps, "%10g %10.3e %10.3e %10.3e\n", t, epsilon, Gk, g_k);
1380 fprintf(outeps, "%10g %12.8e\n", t, epsilon);
1383 gmx_stats_free(muframelsq);
1387 bCont = read_mu_from_enx(fmu, iVol, iMu, mu_t, &volume, &t, nre, fr);
1391 bCont = read_next_x(oenv, status, &t, x, box);
1393 timecheck = check_times(t);
1394 } while (bCont && (timecheck == 0));
1396 gmx_rmpbc_done(gpbc);
1419 fprintf(dip3d, "set xrange [0.0:%4.2f]\n", box[XX][XX]);
1420 fprintf(dip3d, "set yrange [0.0:%4.2f]\n", box[YY][YY]);
1421 fprintf(dip3d, "set zrange [0.0:%4.2f]\n\n", box[ZZ][ZZ]);
1422 fprintf(dip3d, "splot 'dummy.dat' using 1:2:3 w vec\n");
1423 fprintf(dip3d, "pause -1 'Hit return to continue'\n");
1429 dump_slab_dipoles(slabfn, idim, nslices, slab_dipoles, box, teller, oenv);
1430 sfree(slab_dipoles);
1434 printf("Average volume over run is %g\n", vol_aver);
1437 print_gkrbin(gkrfn, gkrbin, gnx[0], teller, vol_aver, oenv);
1438 print_cmap(cmap, gkrbin, nlevels);
1440 /* Autocorrelation function */
1445 printf("Not enough frames for autocorrelation\n");
1449 dt = (t1 - t0) / (teller - 1);
1450 printf("t0 %g, t %g, teller %d\n", t0, t, teller);
1457 corf, oenv, "Autocorrelation Function of Total Dipole", teller, 1, muall, dt, mode, TRUE);
1463 "Dipole Autocorrelation Function",
1469 std::strcmp(corrtype, "molsep") != 0);
1475 real aver, sigma, error;
1477 gmx_stats_get_ase(mulsq, &aver, &sigma, &error);
1478 printf("\nDipole moment (Debye)\n");
1479 printf("---------------------\n");
1480 printf("Average = %8.4f Std. Dev. = %8.4f Error = %8.4f\n", aver, sigma, error);
1484 for (m = 0; (m < DIM); m++)
1486 gmx_stats_get_ase(mulsq, &(a[m]), &(s[m]), &(e[m]));
1489 printf("\nQuadrupole moment (Debye-Ang)\n");
1490 printf("-----------------------------\n");
1491 printf("Averages = %8.4f %8.4f %8.4f\n", a[XX], a[YY], a[ZZ]);
1492 printf("Std. Dev. = %8.4f %8.4f %8.4f\n", s[XX], s[YY], s[ZZ]);
1493 printf("Error = %8.4f %8.4f %8.4f\n", e[XX], e[YY], e[ZZ]);
1497 printf("The following averages for the complete trajectory have been calculated:\n\n");
1498 printf(" Total < M_x > = %g Debye\n", M[XX] / teller);
1499 printf(" Total < M_y > = %g Debye\n", M[YY] / teller);
1500 printf(" Total < M_z > = %g Debye\n\n", M[ZZ] / teller);
1502 printf(" Total < M_x^2 > = %g Debye^2\n", M2[XX] / teller);
1503 printf(" Total < M_y^2 > = %g Debye^2\n", M2[YY] / teller);
1504 printf(" Total < M_z^2 > = %g Debye^2\n\n", M2[ZZ] / teller);
1506 printf(" Total < |M|^2 > = %g Debye^2\n", M2_ave);
1507 printf(" Total |< M >|^2 = %g Debye^2\n\n", M_ave2);
1509 printf(" < |M|^2 > - |< M >|^2 = %g Debye^2\n\n", M_diff);
1511 if (!bMU || (mu_aver != -1))
1513 printf("Finite system Kirkwood g factor G_k = %g\n", Gk);
1514 printf("Infinite system Kirkwood g factor g_k = %g\n\n", g_k);
1516 printf("Epsilon = %g\n", epsilon);
1520 /* Write to file the dipole moment distibution during the simulation.
1522 outdd = xvgropen(dipdist, "Dipole Moment Distribution", "mu (Debye)", "", oenv);
1523 for (i = 0; (i < ndipbin); i++)
1525 fprintf(outdd, "%10g %10f\n", (i * mu_max) / ndipbin, static_cast<real>(dipole_bin[i]) / teller);
1532 done_gkrbin(&gkrbin);
1536 static void dipole_atom2molindex(int* n, int* index, const t_block* mols)
1545 while (m < mols->nr && index[i] != mols->index[m])
1552 "index[%d]=%d does not correspond to the first atom of a molecule",
1556 for (j = mols->index[m]; j < mols->index[m + 1]; j++)
1558 if (i >= *n || index[i] != j)
1560 gmx_fatal(FARGS, "The index group is not a set of whole molecules");
1564 /* Modify the index in place */
1567 printf("There are %d molecules in the selection\n", nmol);
1571 int gmx_dipoles(int argc, char* argv[])
1573 const char* desc[] = {
1574 "[THISMODULE] computes the total dipole plus fluctuations of a simulation",
1575 "system. From this you can compute e.g. the dielectric constant for",
1576 "low-dielectric media.",
1577 "For molecules with a net charge, the net charge is subtracted at",
1578 "center of mass of the molecule.[PAR]",
1579 "The file [TT]Mtot.xvg[tt] contains the total dipole moment of a frame, the",
1580 "components as well as the norm of the vector.",
1581 "The file [TT]aver.xvg[tt] contains [CHEVRON][MAG][GRK]mu[grk][mag]^2[chevron] and ",
1582 "[MAG][CHEVRON][GRK]mu[grk][chevron][mag]^2 during the",
1584 "The file [TT]dipdist.xvg[tt] contains the distribution of dipole moments during",
1586 "The value of [TT]-mumax[tt] is used as the highest value in the distribution graph.[PAR]",
1587 "Furthermore, the dipole autocorrelation function will be computed when",
1588 "option [TT]-corr[tt] is used. The output file name is given with the [TT]-c[tt]",
1590 "The correlation functions can be averaged over all molecules",
1591 "([TT]mol[tt]), plotted per molecule separately ([TT]molsep[tt])",
1592 "or it can be computed over the total dipole moment of the simulation box",
1593 "([TT]total[tt]).[PAR]",
1594 "Option [TT]-g[tt] produces a plot of the distance dependent Kirkwood",
1595 "G-factor, as well as the average cosine of the angle between the dipoles",
1596 "as a function of the distance. The plot also includes gOO and hOO",
1597 "according to Nymand & Linse, J. Chem. Phys. 112 (2000) pp 6386-6395. In the same plot, ",
1598 "we also include the energy per scale computed by taking the inner product of",
1599 "the dipoles divided by the distance to the third power.[PAR]",
1602 "[TT]gmx dipoles -corr mol -P 1 -o dip_sqr -mu 2.273 -mumax 5.0[tt][PAR]",
1603 "This will calculate the autocorrelation function of the molecular",
1604 "dipoles using a first order Legendre polynomial of the angle of the",
1605 "dipole vector and itself a time t later. For this calculation 1001",
1606 "frames will be used. Further, the dielectric constant will be calculated",
1607 "using an [TT]-epsilonRF[tt] of infinity (default), temperature of 300 K (default) and",
1608 "an average dipole moment of the molecule of 2.273 (SPC). For the",
1609 "distribution function a maximum of 5.0 will be used."
1611 real mu_max = 5, mu_aver = -1, rcmax = 0;
1612 real epsilonRF = 0.0, temp = 300;
1613 gmx_bool bPairs = TRUE, bPhi = FALSE, bQuad = FALSE;
1614 const char* corrtype[] = { nullptr, "none", "mol", "molsep", "total", nullptr };
1615 const char* axtitle = "Z";
1616 int nslices = 10; /* nr of slices defined */
1617 int skip = 0, nFA = 0, nFB = 0, ncos = 1;
1618 int nlevels = 20, ndegrees = 90;
1619 gmx_output_env_t* oenv;
1621 { "-mu", FALSE, etREAL, { &mu_aver }, "dipole of a single molecule (in Debye)" },
1622 { "-mumax", FALSE, etREAL, { &mu_max }, "max dipole in Debye (for histogram)" },
1627 "[GRK]epsilon[grk] of the reaction field used during the simulation, needed for "
1628 "dielectric constant calculation. WARNING: 0.0 means infinity (default)" },
1633 "Skip steps in the output (but not in the computations)" },
1638 "Average temperature of the simulation (needed for dielectric constant calculation)" },
1639 { "-corr", FALSE, etENUM, { corrtype }, "Correlation function to calculate" },
1644 "Calculate [MAG][COS][GRK]theta[grk][cos][mag] between all pairs of molecules. May be "
1646 { "-quad", FALSE, etBOOL, { &bQuad }, "Take quadrupole into account" },
1651 "Must be 1 or 2. Determines whether the [CHEVRON][COS][GRK]theta[grk][cos][chevron] is "
1652 "computed between all molecules in one group, or between molecules in two different "
1653 "groups. This turns on the [TT]-g[tt] flag." },
1658 "Take the normal on the computational box in direction X, Y or Z." },
1659 { "-sl", FALSE, etINT, { &nslices }, "Divide the box into this number of slices." },
1664 "Use the n-th atom of a molecule (starting from 1) to calculate the distance between "
1665 "molecules rather than the center of charge (when 0) in the calculation of distance "
1666 "dependent Kirkwood factors" },
1671 "Same as previous option in case ncos = 2, i.e. dipole interaction between two groups of "
1677 "Maximum distance to use in the dipole orientation distribution (with ncos == 2). If "
1678 "zero, a criterion based on the box length will be used." },
1683 "Plot the 'torsion angle' defined as the rotation of the two dipole vectors around the "
1684 "distance vector between the two molecules in the [REF].xpm[ref] file from the "
1685 "[TT]-cmap[tt] option. By default the cosine of the angle between the dipoles is "
1687 { "-nlevels", FALSE, etINT, { &nlevels }, "Number of colors in the cmap output" },
1692 "Number of divisions on the [IT]y[it]-axis in the cmap output (for 180 degrees)" }
1697 char** grpname = nullptr;
1698 gmx_bool bGkr, bMU, bSlab;
1699 t_filenm fnm[] = { { efEDR, "-en", nullptr, ffOPTRD }, { efTRX, "-f", nullptr, ffREAD },
1700 { efTPR, nullptr, nullptr, ffREAD }, { efNDX, nullptr, nullptr, ffOPTRD },
1701 { efXVG, "-o", "Mtot", ffWRITE }, { efXVG, "-eps", "epsilon", ffWRITE },
1702 { efXVG, "-a", "aver", ffWRITE }, { efXVG, "-d", "dipdist", ffWRITE },
1703 { efXVG, "-c", "dipcorr", ffOPTWR }, { efXVG, "-g", "gkr", ffOPTWR },
1704 { efXVG, "-adip", "adip", ffOPTWR }, { efXVG, "-dip3d", "dip3d", ffOPTWR },
1705 { efXVG, "-cos", "cosaver", ffOPTWR }, { efXPM, "-cmap", "cmap", ffOPTWR },
1706 { efXVG, "-slab", "slab", ffOPTWR } };
1707 #define NFILE asize(fnm)
1716 ppa = add_acf_pargs(&npargs, pa);
1717 if (!parse_common_args(
1718 &argc, argv, PCA_CAN_TIME | PCA_CAN_VIEW, NFILE, fnm, npargs, ppa, asize(desc), desc, 0, nullptr, &oenv))
1724 printf("Using %g as mu_max and %g as the dipole moment.\n", mu_max, mu_aver);
1725 if (epsilonRF == 0.0)
1727 printf("WARNING: EpsilonRF = 0.0, this really means EpsilonRF = infinity\n");
1730 bMU = opt2bSet("-en", NFILE, fnm);
1734 "Due to new ways of treating molecules in GROMACS the total dipole in the energy "
1735 "file may be incorrect, because molecules can be split over periodic boundary "
1736 "conditions before computing the dipole. Please use your trajectory file.");
1738 bGkr = opt2bSet("-g", NFILE, fnm);
1739 if (opt2parg_bSet("-ncos", asize(pa), pa))
1741 if ((ncos != 1) && (ncos != 2))
1743 gmx_fatal(FARGS, "ncos has to be either 1 or 2");
1747 bSlab = (opt2bSet("-slab", NFILE, fnm) || opt2parg_bSet("-sl", asize(pa), pa)
1748 || opt2parg_bSet("-axis", asize(pa), pa));
1753 printf("WARNING: Can not determine quadrupoles from energy file\n");
1758 printf("WARNING: Can not determine Gk(r) from energy file\n");
1764 printf("WARNING: Can not calculate Gk and gk, since you did\n"
1765 " not enter a valid dipole for the molecules\n");
1770 pbcType = read_tpx_top(ftp2fn(efTPR, NFILE, fnm), nullptr, box, &natoms, nullptr, nullptr, top);
1773 snew(grpname, ncos);
1774 snew(grpindex, ncos);
1775 get_index(&top->atoms, ftp2fn_null(efNDX, NFILE, fnm), ncos, gnx, grpindex, grpname);
1776 for (k = 0; (k < ncos); k++)
1778 dipole_atom2molindex(&gnx[k], grpindex[k], &(top->mols));
1779 neutralize_mols(gnx[k], grpindex[k], &(top->mols), top->atoms.atom);
1786 ftp2fn(efTRX, NFILE, fnm),
1787 opt2fn("-o", NFILE, fnm),
1788 opt2fn("-eps", NFILE, fnm),
1789 opt2fn("-a", NFILE, fnm),
1790 opt2fn("-d", NFILE, fnm),
1791 opt2fn_null("-cos", NFILE, fnm),
1792 opt2fn_null("-dip3d", NFILE, fnm),
1793 opt2fn_null("-adip", NFILE, fnm),
1796 opt2fn("-c", NFILE, fnm),
1798 opt2fn("-g", NFILE, fnm),
1803 opt2fn("-cmap", NFILE, fnm),
1807 opt2fn("-en", NFILE, fnm),
1819 opt2fn("-slab", NFILE, fnm),
1822 do_view(oenv, opt2fn("-o", NFILE, fnm), "-autoscale xy -nxy");
1823 do_view(oenv, opt2fn("-eps", NFILE, fnm), "-autoscale xy -nxy");
1824 do_view(oenv, opt2fn("-a", NFILE, fnm), "-autoscale xy -nxy");
1825 do_view(oenv, opt2fn("-d", NFILE, fnm), "-autoscale xy");
1826 do_view(oenv, opt2fn("-c", NFILE, fnm), "-autoscale xy");