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37 #include "gromacs/commandline/pargs.h"
38 #include "gromacs/fileio/filenm.h"
39 #include "gromacs/fileio/trx.h"
40 #include "gromacs/fileio/trxio.h"
41 #include "gromacs/fileio/xvgr.h"
42 #include "gromacs/legacyheaders/copyrite.h"
43 #include "gromacs/legacyheaders/macros.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/pbcutil/pbc.h"
46 #include "gromacs/topology/index.h"
47 #include "gromacs/utility/fatalerror.h"
48 #include "gromacs/utility/smalloc.h"
50 int gmx_dyecoupl(int argc, char *argv[])
54 "[THISMODULE] extracts dye dynamics from trajectory files.",
55 "Currently, R and kappa^2 between dyes is extracted for (F)RET",
56 "simulations with assumed dipolar coupling as in the Foerster equation.",
57 "It further allows the calculation of R(t) and kappa^2(t), R and",
58 "kappa^2 histograms and averages, as well as the instantaneous FRET",
59 "efficiency E(t) for a specified Foerster radius R_0 (switch [TT]-R0[tt]).",
60 "The input dyes have to be whole (see res and mol pbc options",
61 "in [TT]trjconv[tt]).",
62 "The dye transition dipole moment has to be defined by at least",
63 "a single atom pair, however multiple atom pairs can be provided ",
64 "in the index file. The distance R is calculated on the basis of",
65 "the COMs of the given atom pairs.",
66 "The [TT]-pbcdist[tt] option calculates distances to the nearest periodic",
67 "image instead to the distance in the box. This works however only,"
68 "for periodic boundaries in all 3 dimensions.",
69 "The [TT]-norm[tt] option (area-) normalizes the histograms."
72 static gmx_bool bPBCdist = FALSE, bNormHist = FALSE;
79 { "-pbcdist", FALSE, etBOOL, { &bPBCdist }, "Distance R based on PBC" },
80 { "-norm", FALSE, etBOOL, { &bNormHist }, "Normalize histograms" },
81 { "-bins", FALSE, etINT, {&histbins}, "# of histogram bins" },
82 { "-R0", FALSE, etREAL, {&R0}, "Foerster radius including kappa^2=2/3 in nm" }
88 { efTRX, "-f", NULL, ffREAD },
89 { efNDX, NULL, NULL, ffREAD },
90 { efXVG, "-ot", "rkappa", ffOPTWR },
91 { efXVG, "-oe", "insteff", ffOPTWR },
92 { efDAT, "-o", "rkappa", ffOPTWR },
93 { efXVG, "-rhist", "rhist", ffOPTWR },
94 { efXVG, "-khist", "khist", ffOPTWR }
96 #define NFILE asize(fnm)
99 const char *in_trajfile, *in_ndxfile, *out_xvgrkfile = NULL, *out_xvginstefffile = NULL, *out_xvgrhistfile = NULL, *out_xvgkhistfile = NULL, *out_datfile = NULL;
100 gmx_bool bHaveFirstFrame, bHaveNextFrame, indexOK = TRUE;
102 atom_id *donindex, *accindex;
108 int allocblock = 1000;
109 real histexpand = 1e-6;
110 rvec donvec, accvec, donpos, accpos, dist, distnorm;
113 /*we rely on PBC autodetection (...currently)*/
116 real *rvalues = NULL, *kappa2values = NULL, *rhist = NULL, *khist = NULL;
119 FILE *rkfp = NULL, *rhfp = NULL, *khfp = NULL, *datfp = NULL, *iefp = NULL;
120 gmx_bool bRKout, bRhistout, bKhistout, bDatout, bInstEffout, grident;
122 const char *rkleg[2] = { "R", "\\f{Symbol}k\\f{}\\S2\\N" };
123 const char *rhleg[1] = { "p(R)" };
124 const char *khleg[1] = { "p(\\f{Symbol}k\\f{}\\S2\\N)" };
125 const char *ieleg[1] = { "E\\sRET\\N(t)" };
127 real R, kappa2, insteff, Rs = 0., kappa2s = 0., insteffs = 0., rmax, rmin, kmin = 0., kmax = 4.,
128 rrange, krange, rincr, kincr, Rfrac;
129 int rkcount = 0, rblocksallocated = 0, kblocksallocated = 0;
131 if (!parse_common_args(&argc, argv, PCA_CAN_BEGIN | PCA_CAN_END | PCA_CAN_VIEW | PCA_TIME_UNIT,
132 NFILE, fnm, NPA, pa, asize(desc), desc, 0, NULL, &oenv))
138 /* Check command line options for filenames and set bool flags when switch used*/
139 in_trajfile = opt2fn("-f", NFILE, fnm);
140 in_ndxfile = opt2fn("-n", NFILE, fnm);
141 out_xvgrkfile = opt2fn("-ot", NFILE, fnm);
142 out_xvgrhistfile = opt2fn("-rhist", NFILE, fnm);
143 out_xvgkhistfile = opt2fn("-khist", NFILE, fnm);
144 out_xvginstefffile = opt2fn("-oe", NFILE, fnm);
145 out_datfile = opt2fn("-o", NFILE, fnm);
147 bRKout = opt2bSet("-ot", NFILE, fnm);
148 bRhistout = opt2bSet("-rhist", NFILE, fnm);
149 bKhistout = opt2bSet("-khist", NFILE, fnm);
150 bDatout = opt2bSet("-o", NFILE, fnm);
151 bInstEffout = opt2bSet("-oe", NFILE, fnm);
157 printf("Calculating distances to periodic image.\n");
158 printf("Be careful! This produces only valid results for PBC in all three dimensions\n");
162 if (bInstEffout && R0 <= 0.)
164 gmx_fatal(FARGS, "You have to specify R0 and R0 has to be larger than 0 nm.\n\n");
167 printf("Select group with donor atom pairs defining the transition moment\n");
168 get_index(NULL, ftp2fn_null(efNDX, NFILE, fnm), 1, &ndon, &donindex, &grpnm);
170 printf("Select group with acceptor atom pairs defining the transition moment\n");
171 get_index(NULL, ftp2fn_null(efNDX, NFILE, fnm), 1, &nacc, &accindex, &grpnm);
173 /*check if groups are identical*/
178 for (i = 0; i < nacc; i++)
180 if (accindex[i] != donindex[i])
190 gmx_fatal(FARGS, "Donor and acceptor group are identical. This makes no sense.");
193 printf("Reading first frame\n");
194 /* open trx file for reading */
196 flags = flags | TRX_READ_X;
197 bHaveFirstFrame = read_first_frame(oenv, &status, in_trajfile, &fr, flags);
201 printf("First frame is OK\n");
203 if ((ndon % 2 != 0) || (nacc % 2 != 0))
209 for (i = 0; i < ndon; i++)
211 if (donindex[i] >= natoms)
216 for (i = 0; i < nacc; i++)
218 if (accindex[i] >= natoms)
230 datfp = fopen(out_datfile, "w");
235 rkfp = xvgropen(out_xvgrkfile,
236 "Distance and \\f{Symbol}k\\f{}\\S2\\N trajectory",
237 "Time (ps)", "Distance (nm) / \\f{Symbol}k\\f{}\\S2\\N",
239 xvgr_legend(rkfp, 2, rkleg, oenv);
244 iefp = xvgropen(out_xvginstefffile,
245 "Instantaneous RET Efficiency",
246 "Time (ps)", "RET Efficiency",
248 xvgr_legend(iefp, 1, ieleg, oenv);
254 snew(rvalues, allocblock);
255 rblocksallocated += 1;
256 snew(rhist, histbins);
261 snew(kappa2values, allocblock);
262 kblocksallocated += 1;
263 snew(khist, histbins);
272 for (i = 0; i < ndon / 2; i++)
274 rvec_sub(donvec, fr.x[donindex[2 * i]], donvec);
275 rvec_add(donvec, fr.x[donindex[2 * i + 1]], donvec);
276 rvec_add(donpos, fr.x[donindex[2 * i]], donpos);
277 rvec_add(donpos, fr.x[donindex[2 * i + 1]], donpos);
280 for (i = 0; i < nacc / 2; i++)
282 rvec_sub(accvec, fr.x[accindex[2 * i]], accvec);
283 rvec_add(accvec, fr.x[accindex[2 * i + 1]], accvec);
284 rvec_add(accpos, fr.x[accindex[2 * i]], accpos);
285 rvec_add(accpos, fr.x[accindex[2 * i + 1]], accpos);
288 unitv(donvec, donvec);
289 unitv(accvec, accvec);
291 svmul((real) 1. / ndon, donpos, donpos);
292 svmul((real) 1. / nacc, accpos, accpos);
296 set_pbc(pbc, ePBC, fr.box);
297 pbc_dx(pbc, donpos, accpos, dist);
301 rvec_sub(donpos, accpos, dist);
304 unitv(dist, distnorm);
306 kappa2 = iprod(donvec, accvec)- 3.* (iprod(donvec, distnorm) * iprod(distnorm, accvec));
311 insteff = 1/(1+(Rfrac*Rfrac*Rfrac*Rfrac*Rfrac*Rfrac)*2/3/kappa2);
316 fprintf(iefp, "%12.7f %12.7f\n", fr.time, insteff);
327 fprintf(rkfp, "%12.7f %12.7f %12.7f\n", fr.time, R, kappa2);
332 fprintf(datfp, "%12.7f %12.7f %12.7f\n", fr.time, R, kappa2);
337 rvalues[rkcount-1] = R;
338 if (rkcount % allocblock == 0)
340 srenew(rvalues, allocblock*(rblocksallocated+1));
341 rblocksallocated += 1;
347 kappa2values[rkcount-1] = kappa2;
348 if (rkcount % allocblock == 0)
350 srenew(kappa2values, allocblock*(kblocksallocated+1));
351 kblocksallocated += 1;
355 bHaveNextFrame = read_next_frame(oenv, status, &fr);
357 while (bHaveNextFrame);
377 printf("Writing R-Histogram\n");
380 for (i = 1; i < rkcount; i++)
382 if (rvalues[i] < rmin)
386 else if (rvalues[i] > rmax)
394 rrange = rmax - rmin;
395 rincr = rrange / histbins;
397 for (i = 1; i < rkcount; i++)
399 bin = (int) ((rvalues[i] - rmin) / rincr);
404 for (i = 0; i < histbins; i++)
406 rhist[i] /= rkcount * rrange/histbins;
408 rhfp = xvgropen(out_xvgrhistfile, "Distance Distribution",
409 "R (nm)", "Normalized Probability", oenv);
413 rhfp = xvgropen(out_xvgrhistfile, "Distance Distribution",
414 "R (nm)", "Probability", oenv);
416 xvgr_legend(rhfp, 1, rhleg, oenv);
417 for (i = 0; i < histbins; i++)
419 fprintf(rhfp, "%12.7f %12.7f\n", (i + 0.5) * rincr + rmin,
427 printf("Writing kappa^2-Histogram\n");
428 krange = kmax - kmin;
429 kincr = krange / histbins;
431 for (i = 1; i < rkcount; i++)
433 bin = (int) ((kappa2values[i] - kmin) / kincr);
438 for (i = 0; i < histbins; i++)
440 khist[i] /= rkcount * krange/histbins;
442 khfp = xvgropen(out_xvgkhistfile,
443 "\\f{Symbol}k\\f{}\\S2\\N Distribution",
444 "\\f{Symbol}k\\f{}\\S2\\N",
445 "Normalized Probability", oenv);
449 khfp = xvgropen(out_xvgkhistfile,
450 "\\f{Symbol}k\\f{}\\S2\\N Distribution",
451 "\\f{Symbol}k\\f{}\\S2\\N", "Probability", oenv);
453 xvgr_legend(khfp, 1, khleg, oenv);
454 for (i = 0; i < histbins; i++)
456 fprintf(khfp, "%12.7f %12.7f\n", (i + 0.5) * kincr + kmin,
462 printf("\nAverages:\n");
463 printf("R_avg = %8.4f nm\nKappa^2 = %8.4f\n", Rs / rkcount,
467 printf("E_RETavg = %8.4f\n", insteffs / rkcount);
469 please_cite(stdout, "Hoefling2011");
473 gmx_fatal(FARGS, "Index file invalid, check your index file for correct pairs.\n");
478 gmx_fatal(FARGS, "Could not read first frame of the trajectory.\n");