2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
5 * Copyright (c) 2001-2004, The GROMACS development team.
6 * Copyright (c) 2013,2014, by the GROMACS development team, led by
7 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
8 * and including many others, as listed in the AUTHORS file in the
9 * top-level source directory and at http://www.gromacs.org.
11 * GROMACS is free software; you can redistribute it and/or
12 * modify it under the terms of the GNU Lesser General Public License
13 * as published by the Free Software Foundation; either version 2.1
14 * of the License, or (at your option) any later version.
16 * GROMACS is distributed in the hope that it will be useful,
17 * but WITHOUT ANY WARRANTY; without even the implied warranty of
18 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
19 * Lesser General Public License for more details.
21 * You should have received a copy of the GNU Lesser General Public
22 * License along with GROMACS; if not, see
23 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
24 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
26 * If you want to redistribute modifications to GROMACS, please
27 * consider that scientific software is very special. Version
28 * control is crucial - bugs must be traceable. We will be happy to
29 * consider code for inclusion in the official distribution, but
30 * derived work must not be called official GROMACS. Details are found
31 * in the README & COPYING files - if they are missing, get the
32 * official version at http://www.gromacs.org.
34 * To help us fund GROMACS development, we humbly ask that you cite
35 * the research papers on the package. Check out http://www.gromacs.org.
43 #include "gromacs/commandline/pargs.h"
50 #include "gromacs/fileio/tpxio.h"
51 #include "gromacs/fileio/trxio.h"
56 #include "gromacs/math/do_fit.h"
58 int gmx_filter(int argc, char *argv[])
60 const char *desc[] = {
61 "[THISMODULE] performs frequency filtering on a trajectory.",
62 "The filter shape is cos([GRK]pi[grk] t/A) + 1 from -A to +A, where A is given",
63 "by the option [TT]-nf[tt] times the time step in the input trajectory.",
64 "This filter reduces fluctuations with period A by 85%, with period",
65 "2*A by 50% and with period 3*A by 17% for low-pass filtering.",
66 "Both a low-pass and high-pass filtered trajectory can be written.[PAR]",
68 "Option [TT]-ol[tt] writes a low-pass filtered trajectory.",
69 "A frame is written every [TT]-nf[tt] input frames.",
70 "This ratio of filter length and output interval ensures a good",
71 "suppression of aliasing of high-frequency motion, which is useful for",
72 "making smooth movies. Also averages of properties which are linear",
73 "in the coordinates are preserved, since all input frames are weighted",
74 "equally in the output.",
75 "When all frames are needed, use the [TT]-all[tt] option.[PAR]",
77 "Option [TT]-oh[tt] writes a high-pass filtered trajectory.",
78 "The high-pass filtered coordinates are added to the coordinates",
79 "from the structure file. When using high-pass filtering use [TT]-fit[tt]",
80 "or make sure you use a trajectory that has been fitted on",
81 "the coordinates in the structure file."
85 static gmx_bool bNoJump = TRUE, bFit = FALSE, bLowAll = FALSE;
87 { "-nf", FALSE, etINT, {&nf},
88 "Sets the filter length as well as the output interval for low-pass filtering" },
89 { "-all", FALSE, etBOOL, {&bLowAll},
90 "Write all low-pass filtered frames" },
91 { "-nojump", FALSE, etBOOL, {&bNoJump},
92 "Remove jumps of atoms across the box" },
93 { "-fit", FALSE, etBOOL, {&bFit},
94 "Fit all frames to a reference structure" }
96 const char *topfile, *lowfile, *highfile;
97 gmx_bool bTop = FALSE;
101 matrix topbox, *box, boxf;
102 char title[256], *grpname;
107 t_trxstatus *outl, *outh;
108 int nffr, i, fr, nat, j, d, m;
110 real flen, *filt, sum, *t;
111 rvec xcmtop, xcm, **x, *ptr, *xf, *xn, *xp, hbox;
113 gmx_rmpbc_t gpbc = NULL;
115 #define NLEG asize(leg)
117 { efTRX, "-f", NULL, ffREAD },
118 { efTPS, NULL, NULL, ffOPTRD },
119 { efNDX, NULL, NULL, ffOPTRD },
120 { efTRO, "-ol", "lowpass", ffOPTWR },
121 { efTRO, "-oh", "highpass", ffOPTWR }
123 #define NFILE asize(fnm)
125 if (!parse_common_args(&argc, argv, PCA_CAN_TIME | PCA_CAN_VIEW | PCA_BE_NICE,
126 NFILE, fnm, asize(pa), pa, asize(desc), desc, 0, NULL, &oenv))
131 highfile = opt2fn_null("-oh", NFILE, fnm);
134 topfile = ftp2fn(efTPS, NFILE, fnm);
135 lowfile = opt2fn_null("-ol", NFILE, fnm);
139 topfile = ftp2fn_null(efTPS, NFILE, fnm);
140 lowfile = opt2fn("-ol", NFILE, fnm);
144 bTop = read_tps_conf(ftp2fn(efTPS, NFILE, fnm), title, &top, &ePBC,
145 &xtop, NULL, topbox, TRUE);
148 gpbc = gmx_rmpbc_init(&top.idef, ePBC, top.atoms.nr);
149 gmx_rmpbc(gpbc, top.atoms.nr, topbox, xtop);
156 fprintf(stderr, "Select group for least squares fit\n");
157 get_index(&top.atoms, ftp2fn_null(efNDX, NFILE, fnm), 1, &isize, &index, &grpname);
159 snew(w_rls, top.atoms.nr);
160 for (i = 0; i < isize; i++)
162 w_rls[index[i]] = top.atoms.atom[index[i]].m;
164 calc_xcm(xtop, isize, index, top.atoms.atom, xcmtop, FALSE);
165 for (j = 0; j < top.atoms.nr; j++)
167 rvec_dec(xtop[j], xcmtop);
171 /* The actual filter length flen can actually be any real number */
173 /* nffr is the number of frames that we filter over */
177 for (i = 0; i < nffr; i++)
179 filt[i] = cos(2*M_PI*(i - nf + 1)/(real)flen) + 1;
182 fprintf(stdout, "filter weights:");
183 for (i = 0; i < nffr; i++)
186 fprintf(stdout, " %5.3f", filt[i]);
188 fprintf(stdout, "\n");
194 nat = read_first_x(oenv, &in, opt2fn("-f", NFILE, fnm),
195 &(t[nffr - 1]), &(x[nffr - 1]), box[nffr - 1]);
197 for (i = 0; i < nat; i++)
201 /* x[nffr - 1] was already allocated by read_first_x */
202 for (i = 0; i < nffr-1; i++)
209 outl = open_trx(lowfile, "w");
217 outh = open_trx(highfile, "w");
228 if (bNoJump && fr > 0)
231 for (j = 0; j < nat; j++)
233 for (d = 0; d < DIM; d++)
235 hbox[d] = 0.5*box[nffr - 1][d][d];
238 for (i = 0; i < nat; i++)
240 for (m = DIM-1; m >= 0; m--)
244 while (xn[i][m] - xp[i][m] <= -hbox[m])
246 for (d = 0; d <= m; d++)
248 xn[i][d] += box[nffr - 1][m][d];
251 while (xn[i][m] - xp[i][m] > hbox[m])
253 for (d = 0; d <= m; d++)
255 xn[i][d] -= box[nffr - 1][m][d];
264 gmx_rmpbc(gpbc, nat, box[nffr - 1], xn);
268 calc_xcm(xn, isize, index, top.atoms.atom, xcm, FALSE);
269 for (j = 0; j < nat; j++)
271 rvec_dec(xn[j], xcm);
273 do_fit(nat, w_rls, xtop, xn);
274 for (j = 0; j < nat; j++)
276 rvec_inc(xn[j], xcmtop);
279 if (fr >= nffr && (outh || bLowAll || fr % nf == nf - 1))
281 /* Lowpass filtering */
282 for (j = 0; j < nat; j++)
287 for (i = 0; i < nffr; i++)
289 for (j = 0; j < nat; j++)
291 for (d = 0; d < DIM; d++)
293 xf[j][d] += filt[i]*x[i][j][d];
296 for (j = 0; j < DIM; j++)
298 for (d = 0; d < DIM; d++)
300 boxf[j][d] += filt[i]*box[i][j][d];
304 if (outl && (bLowAll || fr % nf == nf - 1))
306 write_trx(outl, nat, ind, topfile ? &(top.atoms) : NULL,
307 0, t[nf - 1], bFit ? topbox : boxf, xf, NULL, NULL);
311 /* Highpass filtering */
312 for (j = 0; j < nat; j++)
314 for (d = 0; d < DIM; d++)
316 xf[j][d] = xtop[j][d] + x[nf - 1][j][d] - xf[j][d];
321 for (j = 0; j < nat; j++)
323 rvec_inc(xf[j], xcmtop);
326 for (j = 0; j < DIM; j++)
328 for (d = 0; d < DIM; d++)
330 boxf[j][d] = topbox[j][d] + box[nf - 1][j][d] - boxf[j][d];
333 write_trx(outh, nat, ind, topfile ? &(top.atoms) : NULL,
334 0, t[nf - 1], bFit ? topbox : boxf, xf, NULL, NULL);
337 /* Cycle all the pointer and the box by one */
339 for (i = 0; i < nffr-1; i++)
343 copy_mat(box[i+1], box[i]);
348 while (read_next_x(oenv, in, &(t[nffr - 1]), x[nffr - 1], box[nffr - 1]));
352 gmx_rmpbc_done(gpbc);