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46 #include "gromacs/commandline/pargs.h"
47 #include "gromacs/commandline/viewit.h"
48 #include "gromacs/correlationfunctions/autocorr.h"
49 #include "gromacs/fileio/enxio.h"
50 #include "gromacs/fileio/gmxfio.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/gmxana/gstat.h"
56 #include "gromacs/math/functions.h"
57 #include "gromacs/math/units.h"
58 #include "gromacs/math/vec.h"
59 #include "gromacs/mdlib/energyoutput.h"
60 #include "gromacs/mdtypes/inputrec.h"
61 #include "gromacs/mdtypes/md_enums.h"
62 #include "gromacs/topology/ifunc.h"
63 #include "gromacs/topology/mtop_lookup.h"
64 #include "gromacs/topology/mtop_util.h"
65 #include "gromacs/topology/topology.h"
66 #include "gromacs/trajectory/energyframe.h"
67 #include "gromacs/trajectoryanalysis/topologyinformation.h"
68 #include "gromacs/utility/arraysize.h"
69 #include "gromacs/utility/cstringutil.h"
70 #include "gromacs/utility/fatalerror.h"
71 #include "gromacs/utility/gmxassert.h"
72 #include "gromacs/utility/pleasecite.h"
73 #include "gromacs/utility/smalloc.h"
74 #include "gromacs/utility/strconvert.h"
76 static constexpr real minthird = -1.0 / 3.0, minsixth = -1.0 / 6.0;
78 static double mypow(double x, double y)
82 return std::pow(x, y);
90 static real blk_value(t_enxblock* blk, int sub, int index)
92 range_check(index, 0, blk->sub[sub].nr);
93 if (blk->sub[sub].type == XdrDataType::Float)
95 return blk->sub[sub].fval[index];
97 else if (blk->sub[sub].type == XdrDataType::Double)
99 return blk->sub[sub].dval[index];
103 gmx_incons("Unknown datatype in t_enxblock");
107 static int* select_it(int nre, char* nm[], int* nset)
112 gmx_bool bVerbose = TRUE;
114 if ((getenv("GMX_ENER_VERBOSE")) != nullptr)
119 fprintf(stderr, "Select the terms you want from the following list\n");
120 fprintf(stderr, "End your selection with 0\n");
124 for (k = 0; (k < nre);)
126 for (j = 0; (j < 4) && (k < nre); j++, k++)
128 fprintf(stderr, " %3d=%14s", k + 1, nm[k]);
130 fprintf(stderr, "\n");
137 if (1 != scanf("%d", &n))
139 gmx_fatal(FARGS, "Error reading user input");
141 if ((n > 0) && (n <= nre))
148 for (i = (*nset) = 0; (i < nre); i++)
161 static void get_orires_parms(const char* topnm, t_inputrec* ir, int* nor, int* nex, int** label, real** obs)
171 read_tpx(topnm, ir, box, &natoms, nullptr, nullptr, &mtop);
172 top = gmx_mtop_t_to_t_topology(&mtop, FALSE);
174 ip = top.idef.iparams;
175 iatom = top.idef.il[F_ORIRES].iatoms;
177 /* Count how many distance restraint there are... */
178 nb = top.idef.il[F_ORIRES].nr;
181 gmx_fatal(FARGS, "No orientation restraints in topology!\n");
188 for (i = 0; i < nb; i += 3)
190 (*label)[i / 3] = ip[iatom[i]].orires.label;
191 (*obs)[i / 3] = ip[iatom[i]].orires.obs;
192 if (ip[iatom[i]].orires.ex >= *nex)
194 *nex = ip[iatom[i]].orires.ex + 1;
197 fprintf(stderr, "Found %d orientation restraints with %d experiments", *nor, *nex);
198 done_top_mtop(&top, &mtop);
201 static int get_bounds(real** bounds, int** index, int** dr_pair, int* npairs, const InteractionDefinitions& idef)
203 int i, j, k, type, ftype, natom;
208 gmx::ArrayRef<const t_functype> functype = idef.functype;
209 gmx::ArrayRef<const t_iparams> iparams = idef.iparams;
211 /* Count how many distance restraint there are... */
212 nb = idef.il[F_DISRES].size();
215 gmx_fatal(FARGS, "No distance restraints in topology!\n");
218 /* Allocate memory */
223 /* Fill the bound array */
225 for (gmx::index i = 0; i < functype.ssize(); i++)
228 if (ftype == F_DISRES)
231 label1 = iparams[i].disres.label;
232 b[nb] = iparams[i].disres.up1;
239 /* Fill the index array */
241 const InteractionList& disres = idef.il[F_DISRES];
242 gmx::ArrayRef<const int> iatom = disres.iatoms;
243 for (i = j = k = 0; (i < disres.size());)
246 ftype = functype[type];
247 natom = interaction_function[ftype].nratoms + 1;
248 if (label1 != iparams[type].disres.label)
251 label1 = iparams[type].disres.label;
261 gmx_incons("get_bounds for distance restraints");
271 calc_violations(real rt[], real rav3[], int nb, const int index[], real bounds[], real* viol, double* st, double* sa)
273 const real sixth = 1.0 / 6.0;
275 double rsum, rav, sumaver, sumt;
279 for (i = 0; (i < nb); i++)
283 for (j = index[i]; (j < index[i + 1]); j++)
287 viol[j] += mypow(rt[j], -3.0);
289 rav += gmx::square(rav3[j]);
290 rsum += mypow(rt[j], -6);
292 rsum = std::max(0.0, mypow(rsum, -sixth) - bounds[i]);
293 rav = std::max(0.0, mypow(rav, -sixth) - bounds[i]);
302 static void analyse_disre(const char* voutfn,
309 const gmx_output_env_t* oenv)
312 double sum, sumt, sumaver;
315 /* Subtract bounds from distances, to calculate violations */
316 calc_violations(violaver, violaver, nbounds, pair, bounds, nullptr, &sumt, &sumaver);
319 fprintf(stdout, "\nSum of violations averaged over simulation: %g nm\n", sumaver);
320 fprintf(stdout, "Largest violation averaged over simulation: %g nm\n\n", sumt);
322 vout = xvgropen(voutfn, "r\\S-3\\N average violations", "DR Index", "nm", oenv);
325 for (i = 0; (i < nbounds); i++)
327 /* Do ensemble averaging */
329 for (j = pair[i]; (j < pair[i + 1]); j++)
331 sumaver += gmx::square(violaver[j] / real(nframes));
333 sumaver = std::max(0.0, mypow(sumaver, minsixth) - bounds[i]);
336 sum = std::max(sum, sumaver);
337 fprintf(vout, "%10d %10.5e\n", index[i], sumaver);
340 for (j = 0; (j < dr.ndr); j++)
342 fprintf(vout, "%10d %10.5e\n", j, mypow(violaver[j] / real(nframes), minthird));
347 fprintf(stdout, "\nSum of violations averaged over simulation: %g nm\n", sumt);
348 fprintf(stdout, "Largest violation averaged over simulation: %g nm\n\n", sum);
350 do_view(oenv, voutfn, "-graphtype bar");
353 static void print_time(FILE* fp, double t)
355 fprintf(fp, "%12.6f", t);
358 int gmx_nmr(int argc, char* argv[])
360 const char* desc[] = {
361 "[THISMODULE] extracts distance or orientation restraint",
362 "data from an energy file. The user is prompted to interactively",
363 "select the desired terms.[PAR]",
365 "When the [TT]-viol[tt] option is set, the time averaged",
366 "violations are plotted and the running time-averaged and",
367 "instantaneous sum of violations are recalculated. Additionally",
368 "running time-averaged and instantaneous distances between",
369 "selected pairs can be plotted with the [TT]-pairs[tt] option.[PAR]",
371 "Options [TT]-ora[tt], [TT]-ort[tt], [TT]-oda[tt], [TT]-odr[tt] and",
372 "[TT]-odt[tt] are used for analyzing orientation restraint data.",
373 "The first two options plot the orientation, the last three the",
374 "deviations of the orientations from the experimental values.",
375 "The options that end on an 'a' plot the average over time",
376 "as a function of restraint. The options that end on a 't'",
377 "prompt the user for restraint label numbers and plot the data",
378 "as a function of time. Option [TT]-odr[tt] plots the RMS",
379 "deviation as a function of restraint.",
380 "When the run used time or ensemble averaged orientation restraints,",
381 "option [TT]-orinst[tt] can be used to analyse the instantaneous,",
382 "not ensemble-averaged orientations and deviations instead of",
383 "the time and ensemble averages.[PAR]",
385 "Option [TT]-oten[tt] plots the eigenvalues of the molecular order",
386 "tensor for each orientation restraint experiment. With option",
387 "[TT]-ovec[tt] also the eigenvectors are plotted.[PAR]",
391 static gmx_bool bPrAll = FALSE;
392 static gmx_bool bDp = FALSE, bOrinst = FALSE, bOvec = FALSE;
395 { "-dp", FALSE, etBOOL, { &bDp }, "Print energies in high precision" },
396 { "-skip", FALSE, etINT, { &skip }, "Skip number of frames between data points" },
401 "Also print the exact average and rmsd stored in the energy frames (only when 1 term is "
403 { "-orinst", FALSE, etBOOL, { &bOrinst }, "Analyse instantaneous orientation data" },
404 { "-ovec", FALSE, etBOOL, { &bOvec }, "Also plot the eigenvectors with [TT]-oten[tt]" }
406 const char* drleg[] = { "Running average", "Instantaneous" };
408 FILE /* *out = NULL,*/ *out_disre = nullptr, *fp_pairs = nullptr, *fort = nullptr,
409 *fodt = nullptr, *foten = nullptr;
412 gmx_enxnm_t* enm = nullptr;
414 int nre, teller, teller_disre;
415 int nor = 0, nex = 0, norfr = 0, enx_i = 0;
416 real *bounds = nullptr, *violaver = nullptr, *oobs = nullptr, *orient = nullptr, *odrms = nullptr;
417 int * index = nullptr, *pair = nullptr, norsel = 0, *orsel = nullptr, *or_label = nullptr;
418 int nbounds = 0, npairs;
419 gmx_bool bDisRe, bDRAll, bORA, bORT, bODA, bODR, bODT, bORIRE, bOTEN;
421 double sumaver, sumt;
422 int * set = nullptr, i, j, k, nset, sss;
423 char ** pairleg, **odtleg, **otenleg;
424 char** leg = nullptr;
425 const char *anm_j, *anm_k, *resnm_j, *resnm_k;
426 int resnr_j, resnr_k;
427 const char* orinst_sub = "@ subtitle \"instantaneous\"\n";
429 gmx_output_env_t* oenv;
430 t_enxblock* blk_disre = nullptr;
433 t_filenm fnm[] = { { efEDR, "-f", nullptr, ffREAD },
434 { efEDR, "-f2", nullptr, ffOPTRD },
435 { efTPR, "-s", nullptr, ffOPTRD },
436 // { efXVG, "-o", "energy", ffWRITE },
437 { efXVG, "-viol", "violaver", ffOPTWR },
438 { efXVG, "-pairs", "pairs", ffOPTWR },
439 { efXVG, "-ora", "orienta", ffOPTWR },
440 { efXVG, "-ort", "orientt", ffOPTWR },
441 { efXVG, "-oda", "orideva", ffOPTWR },
442 { efXVG, "-odr", "oridevr", ffOPTWR },
443 { efXVG, "-odt", "oridevt", ffOPTWR },
444 { efXVG, "-oten", "oriten", ffOPTWR } };
445 #define NFILE asize(fnm)
449 if (!parse_common_args(
450 &argc, argv, PCA_CAN_VIEW | PCA_CAN_BEGIN | PCA_CAN_END, NFILE, fnm, npargs, pa, asize(desc), desc, 0, nullptr, &oenv))
455 bDRAll = opt2bSet("-pairs", NFILE, fnm);
456 bDisRe = opt2bSet("-viol", NFILE, fnm) || bDRAll;
457 bORA = opt2bSet("-ora", NFILE, fnm);
458 bORT = opt2bSet("-ort", NFILE, fnm);
459 bODA = opt2bSet("-oda", NFILE, fnm);
460 bODR = opt2bSet("-odr", NFILE, fnm);
461 bODT = opt2bSet("-odt", NFILE, fnm);
462 bORIRE = bORA || bORT || bODA || bODR || bODT;
463 bOTEN = opt2bSet("-oten", NFILE, fnm);
464 if (!(bDRAll || bDisRe || bORA || bORT || bODA || bODR || bODT || bORIRE || bOTEN))
466 printf("No output selected. Run with -h to see options. Terminating program.\n");
471 if (bDisRe && (bORIRE || bOTEN))
473 gmx_fatal(FARGS, "Cannot do sum of violation (-viol) and other analysis in a single call.");
476 fp = open_enx(ftp2fn(efEDR, NFILE, fnm), "r");
477 do_enxnms(fp, &nre, &enm);
478 free_enxnms(nre, enm);
480 t_inputrec irInstance;
481 t_inputrec* ir = &irInstance;
483 gmx::TopologyInformation topInfo;
484 std::unique_ptr<gmx_localtop_t> top;
489 get_orires_parms(ftp2fn(efTPR, NFILE, fnm), ir, &nor, &nex, &or_label, &oobs);
513 fprintf(stderr, "Select the orientation restraint labels you want (-1 is all)\n");
514 fprintf(stderr, "End your selection with 0\n");
520 srenew(orsel, j + 1);
521 if (1 != scanf("%d", &(orsel[j])))
523 gmx_fatal(FARGS, "Error reading user input");
525 } while (orsel[j] > 0);
528 fprintf(stderr, "Selecting all %d orientation restraints\n", nor);
531 for (i = 0; i < nor; i++)
538 /* Build the selection */
540 for (i = 0; i < j; i++)
542 for (k = 0; k < nor; k++)
544 if (or_label[k] == orsel[i])
553 fprintf(stderr, "Orientation restraint label %d not found\n", orsel[i]);
557 snew(odtleg, norsel);
558 for (i = 0; i < norsel; i++)
560 snew(odtleg[i], 256);
561 sprintf(odtleg[i], "%d", or_label[orsel[i]]);
566 opt2fn("-ort", NFILE, fnm), "Calculated orientations", "Time (ps)", "", oenv);
567 if (bOrinst && output_env_get_print_xvgr_codes(oenv))
569 fprintf(fort, "%s", orinst_sub);
571 xvgr_legend(fort, norsel, odtleg, oenv);
575 fodt = xvgropen(opt2fn("-odt", NFILE, fnm),
576 "Orientation restraint deviation",
580 if (bOrinst && output_env_get_print_xvgr_codes(oenv))
582 fprintf(fodt, "%s", orinst_sub);
584 xvgr_legend(fodt, norsel, odtleg, oenv);
586 for (i = 0; i < norsel; i++)
595 foten = xvgropen(opt2fn("-oten", NFILE, fnm), "Order tensor", "Time (ps)", "", oenv);
596 snew(otenleg, bOvec ? nex * 12 : nex * 3);
597 for (i = 0; i < nex; i++)
599 for (j = 0; j < 3; j++)
601 sprintf(buf, "eig%d", j + 1);
602 otenleg[(bOvec ? 12 : 3) * i + j] = gmx_strdup(buf);
606 for (j = 0; j < 9; j++)
608 sprintf(buf, "vec%d%s", j / 3 + 1, j % 3 == 0 ? "x" : (j % 3 == 1 ? "y" : "z"));
609 otenleg[12 * i + 3 + j] = gmx_strdup(buf);
613 xvgr_legend(foten, bOvec ? nex * 12 : nex * 3, otenleg, oenv);
614 for (j = 0; j < 3; j++)
624 topInfo.fillFromInputFile(ftp2fn(efTPR, NFILE, fnm));
625 top = std::make_unique<gmx_localtop_t>(topInfo.mtop()->ffparams);
626 gmx_mtop_generate_local_top(
627 *topInfo.mtop(), top.get(), ir->efep != FreeEnergyPerturbationType::No);
629 nbounds = get_bounds(&bounds, &index, &pair, &npairs, top->idef);
630 snew(violaver, npairs);
631 out_disre = xvgropen(opt2fn("-viol", NFILE, fnm), "Sum of Violations", "Time (ps)", "nm", oenv);
632 xvgr_legend(out_disre, 2, drleg, oenv);
636 opt2fn("-pairs", NFILE, fnm), "Pair Distances", "Time (ps)", "Distance (nm)", oenv);
637 if (output_env_get_print_xvgr_codes(oenv))
639 fprintf(fp_pairs, "@ subtitle \"averaged (tau=%g) and instantaneous\"\n", ir->dr_tau);
644 /* Initiate counters */
649 /* This loop searches for the first frame (when -b option is given),
650 * or when this has been found it reads just one energy frame
654 bCont = do_enx(fp, &fr);
657 timecheck = check_times(fr.t);
659 } while (bCont && (timecheck < 0));
661 if ((timecheck == 0) && bCont)
664 * Define distance restraint legends. Can only be done after
665 * the first frame has been read... (Then we know how many there are)
667 blk_disre = find_block_id_enxframe(&fr, enxDISRE, nullptr);
668 if (bDisRe && bDRAll && !leg && blk_disre)
670 const InteractionList& ilist = top->idef.il[F_DISRES];
671 gmx::ArrayRef<const int> fa = ilist.iatoms;
672 const t_iparams* ip = top->idef.iparams.data();
673 if (blk_disre->nsub != 2 || (blk_disre->sub[0].nr != blk_disre->sub[1].nr))
675 gmx_incons("Number of disre sub-blocks not equal to 2");
678 ndisre = blk_disre->sub[0].nr;
679 if (ndisre != ilist.size() / 3)
682 "Number of disre pairs in the energy file (%d) does not match the "
683 "number in the run input file (%d)\n",
687 snew(pairleg, ndisre);
689 for (i = 0; i < ndisre; i++)
691 snew(pairleg[i], 30);
694 GMX_ASSERT(topInfo.hasTopology(), "Need to have a valid topology");
695 mtopGetAtomAndResidueName(*topInfo.mtop(), j, &molb, &anm_j, &resnr_j, &resnm_j, nullptr);
696 mtopGetAtomAndResidueName(*topInfo.mtop(), k, &molb, &anm_k, &resnr_k, &resnm_k, nullptr);
703 ip[fa[3 * i]].disres.label);
705 set = select_it(ndisre, pairleg, &nset);
707 for (i = 0; (i < nset); i++)
709 snew(leg[2 * i], 32);
710 sprintf(leg[2 * i], "a %s", pairleg[set[i]]);
711 snew(leg[2 * i + 1], 32);
712 sprintf(leg[2 * i + 1], "i %s", pairleg[set[i]]);
714 xvgr_legend(fp_pairs, 2 * nset, leg, oenv);
718 * Printing time, only when we do not want to skip frames
720 if (!skip || teller % skip == 0)
724 /*******************************************
725 * D I S T A N C E R E S T R A I N T S
726 *******************************************/
729 GMX_RELEASE_ASSERT(blk_disre != nullptr,
730 "Trying to dereference NULL blk_disre pointer");
732 float* disre_rt = blk_disre->sub[0].fval;
733 float* disre_rm3tav = blk_disre->sub[1].fval;
735 double* disre_rt = blk_disre->sub[0].dval;
736 double* disre_rm3tav = blk_disre->sub[1].dval;
739 print_time(out_disre, fr.t);
740 if (violaver == nullptr)
742 snew(violaver, ndisre);
745 /* Subtract bounds from distances, to calculate violations */
747 disre_rt, disre_rm3tav, nbounds, pair, bounds, violaver, &sumt, &sumaver);
749 fprintf(out_disre, " %8.4f %8.4f\n", sumaver, sumt);
752 print_time(fp_pairs, fr.t);
753 for (i = 0; (i < nset); i++)
756 fprintf(fp_pairs, " %8.4f", mypow(disre_rm3tav[sss], minthird));
757 fprintf(fp_pairs, " %8.4f", disre_rt[sss]);
759 fprintf(fp_pairs, "\n");
765 /*******************************************
767 *******************************************/
770 t_enxblock* blk = find_block_id_enxframe(&fr, enx_i, nullptr);
775 gmx_fatal(FARGS, "Orientational restraints read in incorrectly.");
778 if (blk->sub[0].nr != nor)
781 "Number of orientation restraints in energy file (%d) does "
782 "not match with the topology (%d)",
788 for (i = 0; i < nor; i++)
790 orient[i] += blk_value(blk, 0, i);
795 for (i = 0; i < nor; i++)
797 real v = blk_value(blk, 0, i);
798 odrms[i] += gmx::square(v - oobs[i]);
803 fprintf(fort, " %10f", fr.t);
804 for (i = 0; i < norsel; i++)
806 fprintf(fort, " %g", blk_value(blk, 0, orsel[i]));
812 fprintf(fodt, " %10f", fr.t);
813 for (i = 0; i < norsel; i++)
815 fprintf(fodt, " %g", blk_value(blk, 0, orsel[i]) - oobs[orsel[i]]);
821 blk = find_block_id_enxframe(&fr, enxORT, nullptr);
826 gmx_fatal(FARGS, "Orientational restraints read in incorrectly");
829 if (blk->sub[0].nr != nex * 12)
832 "Number of orientation experiments in energy file (%d) does "
833 "not match with the topology (%d)",
837 fprintf(foten, " %10f", fr.t);
838 for (i = 0; i < nex; i++)
840 for (j = 0; j < (bOvec ? 12 : 3); j++)
842 fprintf(foten, " %g", blk_value(blk, 0, i * 12 + j));
845 fprintf(foten, "\n");
851 } while (bCont && (timecheck == 0));
854 fprintf(stderr, "\n");
858 xvgrclose(out_disre);
876 FILE* out = xvgropen(
877 opt2fn("-ora", NFILE, fnm), "Average calculated orientations", "Restraint label", "", oenv);
878 if (bOrinst && output_env_get_print_xvgr_codes(oenv))
880 fprintf(out, "%s", orinst_sub);
882 for (i = 0; i < nor; i++)
884 fprintf(out, "%5d %g\n", or_label[i], orient[i] / real(norfr));
890 FILE* out = xvgropen(
891 opt2fn("-oda", NFILE, fnm), "Average restraint deviation", "Restraint label", "", oenv);
892 if (bOrinst && output_env_get_print_xvgr_codes(oenv))
894 fprintf(out, "%s", orinst_sub);
896 for (i = 0; i < nor; i++)
898 fprintf(out, "%5d %g\n", or_label[i], orient[i] / real(norfr) - oobs[i]);
904 FILE* out = xvgropen(opt2fn("-odr", NFILE, fnm),
905 "RMS orientation restraint deviations",
909 if (bOrinst && output_env_get_print_xvgr_codes(oenv))
911 fprintf(out, "%s", orinst_sub);
913 for (i = 0; i < nor; i++)
915 fprintf(out, "%5d %g\n", or_label[i], std::sqrt(odrms[i] / real(norfr)));
919 // Clean up orires variables.
932 analyse_disre(opt2fn("-viol", NFILE, fnm), teller_disre, violaver, bounds, index, pair, nbounds, oenv);
935 const char* nxy = "-nxy";
937 do_view(oenv, opt2fn_null("-ora", NFILE, fnm), nxy);
938 do_view(oenv, opt2fn_null("-ort", NFILE, fnm), nxy);
939 do_view(oenv, opt2fn_null("-oda", NFILE, fnm), nxy);
940 do_view(oenv, opt2fn_null("-odr", NFILE, fnm), nxy);
941 do_view(oenv, opt2fn_null("-odt", NFILE, fnm), nxy);
942 do_view(oenv, opt2fn_null("-oten", NFILE, fnm), nxy);
944 output_env_done(oenv);