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42 #include "gromacs/commandline/pargs.h"
43 #include "gromacs/fileio/confio.h"
44 #include "gromacs/fileio/trxio.h"
45 #include "gromacs/gmxana/gmx_ana.h"
46 #include "gromacs/gmxana/princ.h"
47 #include "gromacs/math/do_fit.h"
48 #include "gromacs/math/utilities.h"
49 #include "gromacs/math/vec.h"
50 #include "gromacs/pbcutil/rmpbc.h"
51 #include "gromacs/topology/index.h"
52 #include "gromacs/topology/topology.h"
53 #include "gromacs/utility/arraysize.h"
54 #include "gromacs/utility/smalloc.h"
56 int gmx_filter(int argc, char* argv[])
58 const char* desc[] = {
59 "[THISMODULE] performs frequency filtering on a trajectory.",
60 "The filter shape is cos([GRK]pi[grk] t/A) + 1 from -A to +A, where A is given",
61 "by the option [TT]-nf[tt] times the time step in the input trajectory.",
62 "This filter reduces fluctuations with period A by 85%, with period",
63 "2*A by 50% and with period 3*A by 17% for low-pass filtering.",
64 "Both a low-pass and high-pass filtered trajectory can be written.[PAR]",
66 "Option [TT]-ol[tt] writes a low-pass filtered trajectory.",
67 "A frame is written every [TT]-nf[tt] input frames.",
68 "This ratio of filter length and output interval ensures a good",
69 "suppression of aliasing of high-frequency motion, which is useful for",
70 "making smooth movies. Also averages of properties which are linear",
71 "in the coordinates are preserved, since all input frames are weighted",
72 "equally in the output.",
73 "When all frames are needed, use the [TT]-all[tt] option.[PAR]",
75 "Option [TT]-oh[tt] writes a high-pass filtered trajectory.",
76 "The high-pass filtered coordinates are added to the coordinates",
77 "from the structure file. When using high-pass filtering use [TT]-fit[tt]",
78 "or make sure you use a trajectory that has been fitted on",
79 "the coordinates in the structure file."
83 static gmx_bool bNoJump = TRUE, bFit = FALSE, bLowAll = FALSE;
89 "Sets the filter length as well as the output interval for low-pass filtering" },
90 { "-all", FALSE, etBOOL, { &bLowAll }, "Write all low-pass filtered frames" },
91 { "-nojump", FALSE, etBOOL, { &bNoJump }, "Remove jumps of atoms across the box" },
92 { "-fit", FALSE, etBOOL, { &bFit }, "Fit all frames to a reference structure" }
94 const char * topfile, *lowfile, *highfile;
95 gmx_bool bTop = FALSE;
99 matrix topbox, *box, boxf;
103 real* w_rls = nullptr;
105 t_trxstatus * outl, *outh;
106 int nffr, i, fr, nat, j, d, m;
108 real flen, *filt, sum, *t;
109 rvec xcmtop, xcm, **x, *ptr, *xf, *xn, *xp, hbox;
110 gmx_output_env_t* oenv;
111 gmx_rmpbc_t gpbc = nullptr;
113 #define NLEG asize(leg)
114 t_filenm fnm[] = { { efTRX, "-f", nullptr, ffREAD },
115 { efTPS, nullptr, nullptr, ffOPTRD },
116 { efNDX, nullptr, nullptr, ffOPTRD },
117 { efTRO, "-ol", "lowpass", ffOPTWR },
118 { efTRO, "-oh", "highpass", ffOPTWR } };
119 #define NFILE asize(fnm)
121 if (!parse_common_args(&argc, argv, PCA_CAN_TIME | PCA_CAN_VIEW, NFILE, fnm, asize(pa), pa,
122 asize(desc), desc, 0, nullptr, &oenv))
127 highfile = opt2fn_null("-oh", NFILE, fnm);
130 topfile = ftp2fn(efTPS, NFILE, fnm);
131 lowfile = opt2fn_null("-ol", NFILE, fnm);
135 topfile = ftp2fn_null(efTPS, NFILE, fnm);
136 lowfile = opt2fn("-ol", NFILE, fnm);
140 bTop = read_tps_conf(ftp2fn(efTPS, NFILE, fnm), &top, &ePBC, &xtop, nullptr, topbox, TRUE);
143 gpbc = gmx_rmpbc_init(&top.idef, ePBC, top.atoms.nr);
144 gmx_rmpbc(gpbc, top.atoms.nr, topbox, xtop);
151 fprintf(stderr, "Select group for least squares fit\n");
152 get_index(&top.atoms, ftp2fn_null(efNDX, NFILE, fnm), 1, &isize, &index, &grpname);
154 snew(w_rls, top.atoms.nr);
155 for (i = 0; i < isize; i++)
157 w_rls[index[i]] = top.atoms.atom[index[i]].m;
159 calc_xcm(xtop, isize, index, top.atoms.atom, xcmtop, FALSE);
160 for (j = 0; j < top.atoms.nr; j++)
162 rvec_dec(xtop[j], xcmtop);
166 /* The actual filter length flen can actually be any real number */
168 /* nffr is the number of frames that we filter over */
172 for (i = 0; i < nffr; i++)
174 filt[i] = std::cos(2 * M_PI * (i - nf + 1) / static_cast<real>(flen)) + 1;
177 fprintf(stdout, "filter weights:");
178 for (i = 0; i < nffr; i++)
181 fprintf(stdout, " %5.3f", filt[i]);
183 fprintf(stdout, "\n");
189 nat = read_first_x(oenv, &in, opt2fn("-f", NFILE, fnm), &(t[nffr - 1]), &(x[nffr - 1]), box[nffr - 1]);
191 for (i = 0; i < nat; i++)
195 /* x[nffr - 1] was already allocated by read_first_x */
196 for (i = 0; i < nffr - 1; i++)
203 outl = open_trx(lowfile, "w");
211 outh = open_trx(highfile, "w");
222 if (bNoJump && fr > 0)
225 for (j = 0; j < nat; j++)
227 for (d = 0; d < DIM; d++)
229 hbox[d] = 0.5 * box[nffr - 1][d][d];
232 for (i = 0; i < nat; i++)
234 for (m = DIM - 1; m >= 0; m--)
238 while (xn[i][m] - xp[i][m] <= -hbox[m])
240 for (d = 0; d <= m; d++)
242 xn[i][d] += box[nffr - 1][m][d];
245 while (xn[i][m] - xp[i][m] > hbox[m])
247 for (d = 0; d <= m; d++)
249 xn[i][d] -= box[nffr - 1][m][d];
258 gmx_rmpbc(gpbc, nat, box[nffr - 1], xn);
262 calc_xcm(xn, isize, index, top.atoms.atom, xcm, FALSE);
263 for (j = 0; j < nat; j++)
265 rvec_dec(xn[j], xcm);
267 do_fit(nat, w_rls, xtop, xn);
268 for (j = 0; j < nat; j++)
270 rvec_inc(xn[j], xcmtop);
273 if (fr >= nffr && (outh || bLowAll || fr % nf == nf - 1))
275 /* Lowpass filtering */
276 for (j = 0; j < nat; j++)
281 for (i = 0; i < nffr; i++)
283 for (j = 0; j < nat; j++)
285 for (d = 0; d < DIM; d++)
287 xf[j][d] += filt[i] * x[i][j][d];
290 for (j = 0; j < DIM; j++)
292 for (d = 0; d < DIM; d++)
294 boxf[j][d] += filt[i] * box[i][j][d];
298 if (outl && (bLowAll || fr % nf == nf - 1))
300 write_trx(outl, nat, ind, topfile ? &(top.atoms) : nullptr, 0, t[nf - 1],
301 bFit ? topbox : boxf, xf, nullptr, nullptr);
305 /* Highpass filtering */
306 for (j = 0; j < nat; j++)
308 for (d = 0; d < DIM; d++)
310 xf[j][d] = xtop[j][d] + x[nf - 1][j][d] - xf[j][d];
315 for (j = 0; j < nat; j++)
317 rvec_inc(xf[j], xcmtop);
320 for (j = 0; j < DIM; j++)
322 for (d = 0; d < DIM; d++)
324 boxf[j][d] = topbox[j][d] + box[nf - 1][j][d] - boxf[j][d];
327 write_trx(outh, nat, ind, topfile ? &(top.atoms) : nullptr, 0, t[nf - 1],
328 bFit ? topbox : boxf, xf, nullptr, nullptr);
331 /* Cycle all the pointer and the box by one */
333 for (i = 0; i < nffr - 1; i++)
337 copy_mat(box[i + 1], box[i]);
341 } while (read_next_x(oenv, in, &(t[nffr - 1]), x[nffr - 1], box[nffr - 1]));
345 gmx_rmpbc_done(gpbc);