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46 #include "gromacs/commandline/pargs.h"
47 #include "gromacs/commandline/viewit.h"
48 #include "gromacs/fileio/confio.h"
49 #include "gromacs/fileio/trxio.h"
50 #include "gromacs/fileio/xvgr.h"
51 #include "gromacs/gmxana/gmx_ana.h"
52 #include "gromacs/linearalgebra/nrjac.h"
53 #include "gromacs/math/functions.h"
54 #include "gromacs/math/units.h"
55 #include "gromacs/math/vec.h"
56 #include "gromacs/mdtypes/md_enums.h"
57 #include "gromacs/pbcutil/pbc.h"
58 #include "gromacs/pbcutil/rmpbc.h"
59 #include "gromacs/topology/index.h"
60 #include "gromacs/topology/topology.h"
61 #include "gromacs/trajectory/trajectoryframe.h"
62 #include "gromacs/utility/arraysize.h"
63 #include "gromacs/utility/cstringutil.h"
64 #include "gromacs/utility/fatalerror.h"
65 #include "gromacs/utility/futil.h"
66 #include "gromacs/utility/smalloc.h"
67 #include "gromacs/utility/stringutil.h"
70 low_print_data(FILE* fp, real time, rvec x[], int n, const int* index, const gmx_bool bDim[], const char* sffmt)
74 fprintf(fp, " %g", time);
75 for (i = 0; i < n; i++)
85 for (d = 0; d < DIM; d++)
89 fprintf(fp, sffmt, x[ii][d]);
94 fprintf(fp, sffmt, norm(x[ii]));
100 static void average_data(rvec x[], rvec xav[], const real* mass, int ngrps, const int isize[], int** index)
105 double sum[DIM], mtot;
107 for (g = 0; g < ngrps; g++)
112 for (i = 0; i < isize[g]; i++)
118 svmul(m, x[ind], tmp);
119 for (d = 0; d < DIM; d++)
127 for (d = 0; d < DIM; d++)
135 for (d = 0; d < DIM; d++)
137 xav[g][d] = sum[d] / mtot;
142 /* mass=NULL, so these are forces: sum only (do not average) */
143 for (d = 0; d < DIM; d++)
151 static void print_data(FILE* fp,
162 static rvec* xav = nullptr;
170 average_data(x, xav, mass, ngrps, isize, index);
171 low_print_data(fp, time, xav, ngrps, nullptr, bDim, sffmt);
175 low_print_data(fp, time, x, isize[0], index[0], bDim, sffmt);
179 static void write_trx_x(t_trxstatus* status,
180 const t_trxframe* fr,
187 static rvec* xav = nullptr;
188 static t_atoms* atoms = nullptr;
199 snew(atoms->atom, ngrps);
201 /* Note that atom and residue names will be the ones
202 * of the first atom in each group.
204 for (i = 0; i < ngrps; i++)
206 atoms->atom[i] = fr->atoms->atom[index[i][0]];
207 atoms->atomname[i] = fr->atoms->atomname[index[i][0]];
210 average_data(fr->x, xav, mass, ngrps, isize, index);
212 fr_av.natoms = ngrps;
215 write_trxframe(status, &fr_av, nullptr);
219 write_trxframe_indexed(status, fr, isize[0], index[0], nullptr);
223 static void make_legend(FILE* fp,
230 const gmx_bool bDim[],
231 const gmx_output_env_t* oenv)
234 const char* dimtxt[] = { " X", " Y", " Z", "" };
248 for (i = 0; i < n; i++)
250 for (d = 0; d <= DIM; d++)
254 snew(leg[j], STRLEN);
257 sprintf(leg[j], "mol %d%s", index[i] + 1, dimtxt[d]);
261 sprintf(leg[j], "%s%s", name[i], dimtxt[d]);
265 sprintf(leg[j], "atom %d%s", index[i] + 1, dimtxt[d]);
271 xvgr_legend(fp, j, leg, oenv);
273 for (i = 0; i < j; i++)
280 static real ekrot(rvec x[], rvec v[], const real mass[], int isize, const int index[])
282 real TCM[5][5], L[5][5];
283 double tm, m0, lxx, lxy, lxz, lyy, lyz, lzz, ekrot;
293 for (i = 0; i < isize; i++)
298 cprod(x[j], v[j], a0);
299 for (m = 0; (m < DIM); m++)
301 xcm[m] += m0 * x[j][m]; /* c.o.m. position */
302 vcm[m] += m0 * v[j][m]; /* c.o.m. velocity */
303 acm[m] += m0 * a0[m]; /* rotational velocity around c.o.m. */
306 dcprod(xcm, vcm, b0);
307 for (m = 0; (m < DIM); m++)
311 acm[m] -= b0[m] / tm;
314 lxx = lxy = lxz = lyy = lyz = lzz = 0.0;
315 for (i = 0; i < isize; i++)
319 for (m = 0; m < DIM; m++)
321 dx[m] = x[j][m] - xcm[m];
323 lxx += dx[XX] * dx[XX] * m0;
324 lxy += dx[XX] * dx[YY] * m0;
325 lxz += dx[XX] * dx[ZZ] * m0;
326 lyy += dx[YY] * dx[YY] * m0;
327 lyz += dx[YY] * dx[ZZ] * m0;
328 lzz += dx[ZZ] * dx[ZZ] * m0;
331 L[XX][XX] = lyy + lzz;
335 L[YY][YY] = lxx + lzz;
339 L[ZZ][ZZ] = lxx + lyy;
341 m_inv_gen(&L[0][0], DIM, &TCM[0][0]);
343 /* Compute omega (hoeksnelheid) */
346 for (m = 0; m < DIM; m++)
348 for (n = 0; n < DIM; n++)
350 ocm[m] += TCM[m][n] * acm[n];
352 ekrot += 0.5 * ocm[m] * acm[m];
358 static real ektrans(rvec v[], const real mass[], int isize, const int index[])
366 for (i = 0; i < isize; i++)
369 for (d = 0; d < DIM; d++)
371 mvcom[d] += mass[j] * v[j][d];
376 return dnorm2(mvcom) / (mtot * 2);
379 static real temp(rvec v[], const real mass[], int isize, const int index[])
385 for (i = 0; i < isize; i++)
388 ekin2 += mass[j] * norm2(v[j]);
391 return ekin2 / (3 * isize * BOLTZ);
394 static void remove_jump(matrix box, int natoms, rvec xp[], rvec x[])
399 for (d = 0; d < DIM; d++)
401 hbox[d] = 0.5 * box[d][d];
403 for (i = 0; i < natoms; i++)
405 for (m = DIM - 1; m >= 0; m--)
407 while (x[i][m] - xp[i][m] <= -hbox[m])
409 for (d = 0; d <= m; d++)
411 x[i][d] += box[m][d];
414 while (x[i][m] - xp[i][m] > hbox[m])
416 for (d = 0; d <= m; d++)
418 x[i][d] -= box[m][d];
425 static void write_pdb_bfac(const char* fname,
437 const gmx_bool bDim[],
439 const gmx_output_env_t* oenv)
442 real max, len2, scale;
446 if ((nfr_x == 0) || (nfr_v == 0))
448 fprintf(stderr, "No frames found for %s, will not write %s\n", title, fname);
452 fprintf(stderr, "Used %d frames for %s\n", nfr_x, "coordinates");
453 fprintf(stderr, "Used %d frames for %s\n", nfr_v, title);
458 for (i = 0; i < DIM; i++)
472 for (i = 0; i < isize; i++)
474 svmul(scale, sum[index[i]], sum[index[i]]);
477 fp = xvgropen(xname, title, "Atom", "Spatial component", oenv);
478 for (i = 0; i < isize; i++)
480 fprintf(fp, "%-5d %10.3f %10.3f %10.3f\n", 1 + i, sum[index[i]][XX],
481 sum[index[i]][YY], sum[index[i]][ZZ]);
486 for (i = 0; i < isize; i++)
489 for (m = 0; m < DIM; m++)
491 if (bDim[m] || bDim[DIM])
493 len2 += gmx::square(sum[index[i]][m]);
502 if (scale_factor != 0)
504 scale = scale_factor;
514 scale = 10.0 / std::sqrt(max);
518 printf("Maximum %s is %g on atom %d %s, res. %s %d\n", title, std::sqrt(max), maxi + 1,
519 *(atoms->atomname[maxi]), *(atoms->resinfo[atoms->atom[maxi].resind].name),
520 atoms->resinfo[atoms->atom[maxi].resind].nr);
522 if (atoms->pdbinfo == nullptr)
524 snew(atoms->pdbinfo, atoms->nr);
526 atoms->havePdbInfo = TRUE;
530 for (i = 0; i < isize; i++)
533 for (m = 0; m < DIM; m++)
535 if (bDim[m] || bDim[DIM])
537 len2 += gmx::square(sum[index[i]][m]);
540 atoms->pdbinfo[index[i]].bfac = std::sqrt(len2) * scale;
545 for (i = 0; i < isize; i++)
547 atoms->pdbinfo[index[i]].bfac = sum[index[i]][onedim] * scale;
550 write_sto_conf_indexed(fname, title, atoms, x, nullptr, ePBC, box, isize, index);
554 static void update_histo(int gnx, const int index[], rvec v[], int* nhisto, int** histo, real binwidth)
559 if (*histo == nullptr)
562 for (i = 0; (i < gnx); i++)
564 vn = norm(v[index[i]]);
565 vnmax = std::max(vn, vnmax);
568 *nhisto = static_cast<int>(1 + (vnmax / binwidth));
569 snew(*histo, *nhisto);
571 for (i = 0; (i < gnx); i++)
573 vn = norm(v[index[i]]);
574 in = static_cast<int>(vn / binwidth);
578 fprintf(stderr, "Extending histogram from %d to %d\n", *nhisto, nnn);
581 for (m = *nhisto; (m < nnn); m++)
591 static void print_histo(const char* fn, int nhisto, int histo[], real binwidth, const gmx_output_env_t* oenv)
596 fp = xvgropen(fn, "Velocity distribution", "V (nm/ps)", "arbitrary units", oenv);
597 for (i = 0; (i < nhisto); i++)
599 fprintf(fp, "%10.3e %10d\n", i * binwidth, histo[i]);
604 int gmx_traj(int argc, char* argv[])
606 const char* desc[] = {
607 "[THISMODULE] plots coordinates, velocities, forces and/or the box.",
608 "With [TT]-com[tt] the coordinates, velocities and forces are",
609 "calculated for the center of mass of each group.",
610 "When [TT]-mol[tt] is set, the numbers in the index file are",
611 "interpreted as molecule numbers and the same procedure as with",
612 "[TT]-com[tt] is used for each molecule.[PAR]",
613 "Option [TT]-ot[tt] plots the temperature of each group,",
614 "provided velocities are present in the trajectory file.",
615 "No corrections are made for constrained degrees of freedom!",
616 "This implies [TT]-com[tt].[PAR]",
617 "Options [TT]-ekt[tt] and [TT]-ekr[tt] plot the translational and",
618 "rotational kinetic energy of each group,",
619 "provided velocities are present in the trajectory file.",
620 "This implies [TT]-com[tt].[PAR]",
621 "Options [TT]-cv[tt] and [TT]-cf[tt] write the average velocities",
622 "and average forces as temperature factors to a [REF].pdb[ref] file with",
623 "the average coordinates or the coordinates at [TT]-ctime[tt].",
624 "The temperature factors are scaled such that the maximum is 10.",
625 "The scaling can be changed with the option [TT]-scale[tt].",
626 "To get the velocities or forces of one",
627 "frame set both [TT]-b[tt] and [TT]-e[tt] to the time of",
628 "desired frame. When averaging over frames you might need to use",
629 "the [TT]-nojump[tt] option to obtain the correct average coordinates.",
630 "If you select either of these option the average force and velocity",
631 "for each atom are written to an [REF].xvg[ref] file as well",
632 "(specified with [TT]-av[tt] or [TT]-af[tt]).[PAR]",
633 "Option [TT]-vd[tt] computes a velocity distribution, i.e. the",
634 "norm of the vector is plotted. In addition in the same graph",
635 "the kinetic energy distribution is given.",
637 "See [gmx-trajectory] for plotting similar data for selections."
639 static gmx_bool bMol = FALSE, bCom = FALSE, bPBC = TRUE, bNoJump = FALSE;
640 static gmx_bool bX = TRUE, bY = TRUE, bZ = TRUE, bNorm = FALSE, bFP = FALSE;
641 static int ngroups = 1;
642 static real ctime = -1, scale = 0, binwidth = 1;
644 { "-com", FALSE, etBOOL, { &bCom }, "Plot data for the com of each group" },
645 { "-pbc", FALSE, etBOOL, { &bPBC }, "Make molecules whole for COM" },
650 "Index contains molecule numbers instead of atom numbers" },
651 { "-nojump", FALSE, etBOOL, { &bNoJump }, "Remove jumps of atoms across the box" },
652 { "-x", FALSE, etBOOL, { &bX }, "Plot X-component" },
653 { "-y", FALSE, etBOOL, { &bY }, "Plot Y-component" },
654 { "-z", FALSE, etBOOL, { &bZ }, "Plot Z-component" },
655 { "-ng", FALSE, etINT, { &ngroups }, "Number of groups to consider" },
656 { "-len", FALSE, etBOOL, { &bNorm }, "Plot vector length" },
657 { "-fp", FALSE, etBOOL, { &bFP }, "Full precision output" },
658 { "-bin", FALSE, etREAL, { &binwidth }, "Binwidth for velocity histogram (nm/ps)" },
663 "Use frame at this time for x in [TT]-cv[tt] and [TT]-cf[tt] instead of the average x" },
668 "Scale factor for [REF].pdb[ref] output, 0 is autoscale" }
670 FILE * outx = nullptr, *outv = nullptr, *outf = nullptr, *outb = nullptr, *outt = nullptr;
671 FILE * outekt = nullptr, *outekr = nullptr;
677 int flags, nvhisto = 0, *vhisto = nullptr;
678 rvec * xtop, *xp = nullptr;
679 rvec * sumx = nullptr, *sumv = nullptr, *sumf = nullptr;
682 t_trxstatus* status_out = nullptr;
683 gmx_rmpbc_t gpbc = nullptr;
685 int nr_xfr, nr_vfr, nr_ffr;
687 int * isize0, *isize;
688 int ** index0, **index;
691 gmx_bool bTop, bOX, bOXT, bOV, bOF, bOB, bOT, bEKT, bEKR, bCV, bCF;
692 gmx_bool bDim[4], bDum[4], bVD;
694 const char* box_leg[6] = { "XX", "YY", "ZZ", "YX", "ZX", "ZY" };
695 gmx_output_env_t* oenv;
698 { efTRX, "-f", nullptr, ffREAD }, { efTPS, nullptr, nullptr, ffREAD },
699 { efNDX, nullptr, nullptr, ffOPTRD }, { efXVG, "-ox", "coord", ffOPTWR },
700 { efTRX, "-oxt", "coord", ffOPTWR }, { efXVG, "-ov", "veloc", ffOPTWR },
701 { efXVG, "-of", "force", ffOPTWR }, { efXVG, "-ob", "box", ffOPTWR },
702 { efXVG, "-ot", "temp", ffOPTWR }, { efXVG, "-ekt", "ektrans", ffOPTWR },
703 { efXVG, "-ekr", "ekrot", ffOPTWR }, { efXVG, "-vd", "veldist", ffOPTWR },
704 { efPDB, "-cv", "veloc", ffOPTWR }, { efPDB, "-cf", "force", ffOPTWR },
705 { efXVG, "-av", "all_veloc", ffOPTWR }, { efXVG, "-af", "all_force", ffOPTWR }
707 #define NFILE asize(fnm)
709 if (!parse_common_args(&argc, argv, PCA_CAN_TIME | PCA_TIME_UNIT | PCA_CAN_VIEW, NFILE, fnm,
710 asize(pa), pa, asize(desc), desc, 0, nullptr, &oenv))
718 "Interpreting indexfile entries as molecules.\n"
719 "Using center of mass.\n");
722 bOX = opt2bSet("-ox", NFILE, fnm);
723 bOXT = opt2bSet("-oxt", NFILE, fnm);
724 bOV = opt2bSet("-ov", NFILE, fnm);
725 bOF = opt2bSet("-of", NFILE, fnm);
726 bOB = opt2bSet("-ob", NFILE, fnm);
727 bOT = opt2bSet("-ot", NFILE, fnm);
728 bEKT = opt2bSet("-ekt", NFILE, fnm);
729 bEKR = opt2bSet("-ekr", NFILE, fnm);
730 bCV = opt2bSet("-cv", NFILE, fnm) || opt2bSet("-av", NFILE, fnm);
731 bCF = opt2bSet("-cf", NFILE, fnm) || opt2bSet("-af", NFILE, fnm);
732 bVD = opt2bSet("-vd", NFILE, fnm) || opt2parg_bSet("-bin", asize(pa), pa);
733 if (bMol || bOT || bEKT || bEKR)
745 sprintf(sffmt, "\t%s", gmx_real_fullprecision_pfmt);
749 sprintf(sffmt, "\t%%g");
751 std::string sffmt6 = gmx::formatString("%s%s%s%s%s%s", sffmt, sffmt, sffmt, sffmt, sffmt, sffmt);
753 bTop = read_tps_conf(ftp2fn(efTPS, NFILE, fnm), &top, &ePBC, &xtop, nullptr, topbox,
754 bCom && (bOX || bOXT || bOV || bOT || bEKT || bEKR));
756 if ((bMol || bCV || bCF) && !bTop)
758 gmx_fatal(FARGS, "Need a run input file for option -mol, -cv or -cf");
763 indexfn = ftp2fn(efNDX, NFILE, fnm);
767 indexfn = ftp2fn_null(efNDX, NFILE, fnm);
770 if (!(bCom && !bMol))
774 snew(grpname, ngroups);
775 snew(isize0, ngroups);
776 snew(index0, ngroups);
777 get_index(&(top.atoms), indexfn, ngroups, isize0, index0, grpname);
784 snew(isize, ngroups);
785 snew(index, ngroups);
786 for (i = 0; i < ngroups; i++)
788 if (index0[0][i] < 0 || index0[0][i] >= mols->nr)
790 gmx_fatal(FARGS, "Molecule index (%d) is out of range (%d-%d)", index0[0][i] + 1, 1,
793 isize[i] = atndx[index0[0][i] + 1] - atndx[index0[0][i]];
794 snew(index[i], isize[i]);
795 for (j = 0; j < isize[i]; j++)
797 index[i][j] = atndx[index0[0][i]] + j;
808 snew(mass, top.atoms.nr);
809 for (i = 0; i < top.atoms.nr; i++)
811 mass[i] = top.atoms.atom[i].m;
820 std::string label(output_env_get_xvgr_tlabel(oenv));
823 flags = flags | TRX_READ_X;
824 outx = xvgropen(opt2fn("-ox", NFILE, fnm), bCom ? "Center of mass" : "Coordinate", label,
825 "Coordinate (nm)", oenv);
826 make_legend(outx, ngroups, isize0[0], index0[0], grpname, bCom, bMol, bDim, oenv);
830 flags = flags | TRX_READ_X;
831 status_out = open_trx(opt2fn("-oxt", NFILE, fnm), "w");
835 flags = flags | TRX_READ_V;
836 outv = xvgropen(opt2fn("-ov", NFILE, fnm), bCom ? "Center of mass velocity" : "Velocity",
837 label, "Velocity (nm/ps)", oenv);
838 make_legend(outv, ngroups, isize0[0], index0[0], grpname, bCom, bMol, bDim, oenv);
842 flags = flags | TRX_READ_F;
843 outf = xvgropen(opt2fn("-of", NFILE, fnm), "Force", label,
844 "Force (kJ mol\\S-1\\N nm\\S-1\\N)", oenv);
845 make_legend(outf, ngroups, isize0[0], index0[0], grpname, bCom, bMol, bDim, oenv);
849 outb = xvgropen(opt2fn("-ob", NFILE, fnm), "Box vector elements", label, "(nm)", oenv);
851 xvgr_legend(outb, 6, box_leg, oenv);
859 flags = flags | TRX_READ_V;
860 outt = xvgropen(opt2fn("-ot", NFILE, fnm), "Temperature", label, "(K)", oenv);
861 make_legend(outt, ngroups, isize[0], index[0], grpname, bCom, bMol, bDum, oenv);
869 flags = flags | TRX_READ_V;
870 outekt = xvgropen(opt2fn("-ekt", NFILE, fnm), "Center of mass translation", label,
871 "Energy (kJ mol\\S-1\\N)", oenv);
872 make_legend(outekt, ngroups, isize[0], index[0], grpname, bCom, bMol, bDum, oenv);
880 flags = flags | TRX_READ_X | TRX_READ_V;
881 outekr = xvgropen(opt2fn("-ekr", NFILE, fnm), "Center of mass rotation", label,
882 "Energy (kJ mol\\S-1\\N)", oenv);
883 make_legend(outekr, ngroups, isize[0], index[0], grpname, bCom, bMol, bDum, oenv);
887 flags = flags | TRX_READ_V;
891 flags = flags | TRX_READ_X | TRX_READ_V;
895 flags = flags | TRX_READ_X | TRX_READ_F;
897 if ((flags == 0) && !bOB)
899 fprintf(stderr, "Please select one or more output file options\n");
903 read_first_frame(oenv, &status, ftp2fn(efTRX, NFILE, fnm), &fr, flags);
906 if ((bOV || bOF) && fn2ftp(ftp2fn(efTRX, NFILE, fnm)) == efXTC)
909 "Cannot extract velocities or forces since your input XTC file does not contain "
915 snew(sumx, fr.natoms);
919 snew(sumv, fr.natoms);
923 snew(sumf, fr.natoms);
931 gpbc = gmx_rmpbc_init(&top.idef, ePBC, fr.natoms);
936 time = output_env_conv_time(oenv, fr.time);
938 if (fr.bX && bNoJump && fr.bBox)
942 remove_jump(fr.box, fr.natoms, xp, fr.x);
948 for (i = 0; i < fr.natoms; i++)
950 copy_rvec(fr.x[i], xp[i]);
954 if (fr.bX && bCom && bPBC)
956 gmx_rmpbc_trxfr(gpbc, &fr);
961 update_histo(isize[0], index[0], fr.v, &nvhisto, &vhisto, binwidth);
966 print_data(outx, time, fr.x, mass, bCom, ngroups, isize, index, bDim, sffmt);
970 t_trxframe frout = fr;
973 frout.atoms = &top.atoms;
978 write_trx_x(status_out, &frout, mass, bCom, ngroups, isize, index);
982 print_data(outv, time, fr.v, mass, bCom, ngroups, isize, index, bDim, sffmt);
986 print_data(outf, time, fr.f, nullptr, bCom, ngroups, isize, index, bDim, sffmt);
990 fprintf(outb, "\t%g", fr.time);
991 fprintf(outb, sffmt6.c_str(), fr.box[XX][XX], fr.box[YY][YY], fr.box[ZZ][ZZ],
992 fr.box[YY][XX], fr.box[ZZ][XX], fr.box[ZZ][YY]);
997 fprintf(outt, " %g", time);
998 for (i = 0; i < ngroups; i++)
1000 fprintf(outt, sffmt, temp(fr.v, mass, isize[i], index[i]));
1002 fprintf(outt, "\n");
1006 fprintf(outekt, " %g", time);
1007 for (i = 0; i < ngroups; i++)
1009 fprintf(outekt, sffmt, ektrans(fr.v, mass, isize[i], index[i]));
1011 fprintf(outekt, "\n");
1013 if (bEKR && fr.bX && fr.bV)
1015 fprintf(outekr, " %g", time);
1016 for (i = 0; i < ngroups; i++)
1018 fprintf(outekr, sffmt, ekrot(fr.x, fr.v, mass, isize[i], index[i]));
1020 fprintf(outekr, "\n");
1022 if ((bCV || bCF) && fr.bX
1023 && (ctime < 0 || (fr.time >= ctime * 0.999999 && fr.time <= ctime * 1.000001)))
1025 for (i = 0; i < fr.natoms; i++)
1027 rvec_inc(sumx[i], fr.x[i]);
1033 for (i = 0; i < fr.natoms; i++)
1035 rvec_inc(sumv[i], fr.v[i]);
1041 for (i = 0; i < fr.natoms; i++)
1043 rvec_inc(sumf[i], fr.f[i]);
1048 } while (read_next_frame(oenv, status, &fr));
1050 if (gpbc != nullptr)
1052 gmx_rmpbc_done(gpbc);
1055 /* clean up a bit */
1064 close_trx(status_out);
1093 print_histo(opt2fn("-vd", NFILE, fnm), nvhisto, vhisto, binwidth, oenv);
1100 if (ePBC != epbcNONE && !bNoJump)
1103 "\nWARNING: More than one frame was used for option -cv or -cf\n"
1104 "If atoms jump across the box you should use the -nojump or -ctime "
1107 for (i = 0; i < isize[0]; i++)
1109 svmul(1.0 / nr_xfr, sumx[index[0][i]], sumx[index[0][i]]);
1112 else if (nr_xfr == 0)
1114 fprintf(stderr, "\nWARNING: No coordinate frames found for option -cv or -cf\n\n");
1119 write_pdb_bfac(opt2fn("-cv", NFILE, fnm), opt2fn("-av", NFILE, fnm), "average velocity",
1120 &(top.atoms), ePBC, topbox, isize[0], index[0], nr_xfr, sumx, nr_vfr, sumv,
1125 write_pdb_bfac(opt2fn("-cf", NFILE, fnm), opt2fn("-af", NFILE, fnm), "average force",
1126 &(top.atoms), ePBC, topbox, isize[0], index[0], nr_xfr, sumx, nr_ffr, sumf,
1131 view_all(oenv, NFILE, fnm);
1134 // Free index and isize only if they are distinct from index0 and isize0
1137 for (int i = 0; i < ngroups; i++)
1144 for (int i = 0; i < ngroups; i++)
1153 output_env_done(oenv);