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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 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 == xdr_datatype_float)
95 return blk->sub[sub].fval[index];
97 else if (blk->sub[sub].type == xdr_datatype_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 fp = open_enx(ftp2fn(efEDR, NFILE, fnm), "r");
472 do_enxnms(fp, &nre, &enm);
473 free_enxnms(nre, enm);
475 t_inputrec irInstance;
476 t_inputrec* ir = &irInstance;
478 gmx::TopologyInformation topInfo;
479 std::unique_ptr<gmx_localtop_t> top;
484 get_orires_parms(ftp2fn(efTPR, NFILE, fnm), ir, &nor, &nex, &or_label, &oobs);
508 fprintf(stderr, "Select the orientation restraint labels you want (-1 is all)\n");
509 fprintf(stderr, "End your selection with 0\n");
515 srenew(orsel, j + 1);
516 if (1 != scanf("%d", &(orsel[j])))
518 gmx_fatal(FARGS, "Error reading user input");
520 } while (orsel[j] > 0);
523 fprintf(stderr, "Selecting all %d orientation restraints\n", nor);
526 for (i = 0; i < nor; i++)
533 /* Build the selection */
535 for (i = 0; i < j; i++)
537 for (k = 0; k < nor; k++)
539 if (or_label[k] == orsel[i])
548 fprintf(stderr, "Orientation restraint label %d not found\n", orsel[i]);
552 snew(odtleg, norsel);
553 for (i = 0; i < norsel; i++)
555 snew(odtleg[i], 256);
556 sprintf(odtleg[i], "%d", or_label[orsel[i]]);
561 opt2fn("-ort", NFILE, fnm), "Calculated orientations", "Time (ps)", "", oenv);
562 if (bOrinst && output_env_get_print_xvgr_codes(oenv))
564 fprintf(fort, "%s", orinst_sub);
566 xvgr_legend(fort, norsel, odtleg, oenv);
570 fodt = xvgropen(opt2fn("-odt", NFILE, fnm),
571 "Orientation restraint deviation",
575 if (bOrinst && output_env_get_print_xvgr_codes(oenv))
577 fprintf(fodt, "%s", orinst_sub);
579 xvgr_legend(fodt, norsel, odtleg, oenv);
581 for (i = 0; i < norsel; i++)
590 foten = xvgropen(opt2fn("-oten", NFILE, fnm), "Order tensor", "Time (ps)", "", oenv);
591 snew(otenleg, bOvec ? nex * 12 : nex * 3);
592 for (i = 0; i < nex; i++)
594 for (j = 0; j < 3; j++)
596 sprintf(buf, "eig%d", j + 1);
597 otenleg[(bOvec ? 12 : 3) * i + j] = gmx_strdup(buf);
601 for (j = 0; j < 9; j++)
603 sprintf(buf, "vec%d%s", j / 3 + 1, j % 3 == 0 ? "x" : (j % 3 == 1 ? "y" : "z"));
604 otenleg[12 * i + 3 + j] = gmx_strdup(buf);
608 xvgr_legend(foten, bOvec ? nex * 12 : nex * 3, otenleg, oenv);
609 for (j = 0; j < 3; j++)
619 topInfo.fillFromInputFile(ftp2fn(efTPR, NFILE, fnm));
620 top = std::make_unique<gmx_localtop_t>(topInfo.mtop()->ffparams);
621 gmx_mtop_generate_local_top(
622 *topInfo.mtop(), top.get(), ir->efep != FreeEnergyPerturbationType::No);
624 nbounds = get_bounds(&bounds, &index, &pair, &npairs, top->idef);
625 snew(violaver, npairs);
626 out_disre = xvgropen(opt2fn("-o", NFILE, fnm), "Sum of Violations", "Time (ps)", "nm", oenv);
627 xvgr_legend(out_disre, 2, drleg, oenv);
631 opt2fn("-pairs", NFILE, fnm), "Pair Distances", "Time (ps)", "Distance (nm)", oenv);
632 if (output_env_get_print_xvgr_codes(oenv))
634 fprintf(fp_pairs, "@ subtitle \"averaged (tau=%g) and instantaneous\"\n", ir->dr_tau);
639 /* Initiate counters */
644 /* This loop searches for the first frame (when -b option is given),
645 * or when this has been found it reads just one energy frame
649 bCont = do_enx(fp, &fr);
652 timecheck = check_times(fr.t);
654 } while (bCont && (timecheck < 0));
656 if ((timecheck == 0) && bCont)
659 * Define distance restraint legends. Can only be done after
660 * the first frame has been read... (Then we know how many there are)
662 blk_disre = find_block_id_enxframe(&fr, enxDISRE, nullptr);
663 if (bDisRe && bDRAll && !leg && blk_disre)
665 const InteractionList& ilist = top->idef.il[F_DISRES];
666 gmx::ArrayRef<const int> fa = ilist.iatoms;
667 const t_iparams* ip = top->idef.iparams.data();
668 if (blk_disre->nsub != 2 || (blk_disre->sub[0].nr != blk_disre->sub[1].nr))
670 gmx_incons("Number of disre sub-blocks not equal to 2");
673 ndisre = blk_disre->sub[0].nr;
674 if (ndisre != ilist.size() / 3)
677 "Number of disre pairs in the energy file (%d) does not match the "
678 "number in the run input file (%d)\n",
682 snew(pairleg, ndisre);
684 for (i = 0; i < ndisre; i++)
686 snew(pairleg[i], 30);
689 GMX_ASSERT(topInfo.hasTopology(), "Need to have a valid topology");
690 mtopGetAtomAndResidueName(*topInfo.mtop(), j, &molb, &anm_j, &resnr_j, &resnm_j, nullptr);
691 mtopGetAtomAndResidueName(*topInfo.mtop(), k, &molb, &anm_k, &resnr_k, &resnm_k, nullptr);
698 ip[fa[3 * i]].disres.label);
700 set = select_it(ndisre, pairleg, &nset);
702 for (i = 0; (i < nset); i++)
704 snew(leg[2 * i], 32);
705 sprintf(leg[2 * i], "a %s", pairleg[set[i]]);
706 snew(leg[2 * i + 1], 32);
707 sprintf(leg[2 * i + 1], "i %s", pairleg[set[i]]);
709 xvgr_legend(fp_pairs, 2 * nset, leg, oenv);
713 * Printing time, only when we do not want to skip frames
715 if (!skip || teller % skip == 0)
719 /*******************************************
720 * D I S T A N C E R E S T R A I N T S
721 *******************************************/
724 GMX_RELEASE_ASSERT(blk_disre != nullptr,
725 "Trying to dereference NULL blk_disre pointer");
727 float* disre_rt = blk_disre->sub[0].fval;
728 float* disre_rm3tav = blk_disre->sub[1].fval;
730 double* disre_rt = blk_disre->sub[0].dval;
731 double* disre_rm3tav = blk_disre->sub[1].dval;
734 print_time(out_disre, fr.t);
735 if (violaver == nullptr)
737 snew(violaver, ndisre);
740 /* Subtract bounds from distances, to calculate violations */
742 disre_rt, disre_rm3tav, nbounds, pair, bounds, violaver, &sumt, &sumaver);
744 fprintf(out_disre, " %8.4f %8.4f\n", sumaver, sumt);
747 print_time(fp_pairs, fr.t);
748 for (i = 0; (i < nset); i++)
751 fprintf(fp_pairs, " %8.4f", mypow(disre_rm3tav[sss], minthird));
752 fprintf(fp_pairs, " %8.4f", disre_rt[sss]);
754 fprintf(fp_pairs, "\n");
760 /*******************************************
762 *******************************************/
765 t_enxblock* blk = find_block_id_enxframe(&fr, enx_i, nullptr);
770 gmx_fatal(FARGS, "Orientational restraints read in incorrectly.");
773 if (blk->sub[0].nr != nor)
776 "Number of orientation restraints in energy file (%d) does "
777 "not match with the topology (%d)",
783 for (i = 0; i < nor; i++)
785 orient[i] += blk_value(blk, 0, i);
790 for (i = 0; i < nor; i++)
792 real v = blk_value(blk, 0, i);
793 odrms[i] += gmx::square(v - oobs[i]);
798 fprintf(fort, " %10f", fr.t);
799 for (i = 0; i < norsel; i++)
801 fprintf(fort, " %g", blk_value(blk, 0, orsel[i]));
807 fprintf(fodt, " %10f", fr.t);
808 for (i = 0; i < norsel; i++)
810 fprintf(fodt, " %g", blk_value(blk, 0, orsel[i]) - oobs[orsel[i]]);
816 blk = find_block_id_enxframe(&fr, enxORT, nullptr);
821 gmx_fatal(FARGS, "Orientational restraints read in incorrectly");
824 if (blk->sub[0].nr != nex * 12)
827 "Number of orientation experiments in energy file (%d) does "
828 "not match with the topology (%d)",
832 fprintf(foten, " %10f", fr.t);
833 for (i = 0; i < nex; i++)
835 for (j = 0; j < (bOvec ? 12 : 3); j++)
837 fprintf(foten, " %g", blk_value(blk, 0, i * 12 + j));
840 fprintf(foten, "\n");
846 } while (bCont && (timecheck == 0));
849 fprintf(stderr, "\n");
853 xvgrclose(out_disre);
871 FILE* out = xvgropen(
872 opt2fn("-ora", NFILE, fnm), "Average calculated orientations", "Restraint label", "", oenv);
873 if (bOrinst && output_env_get_print_xvgr_codes(oenv))
875 fprintf(out, "%s", orinst_sub);
877 for (i = 0; i < nor; i++)
879 fprintf(out, "%5d %g\n", or_label[i], orient[i] / real(norfr));
885 FILE* out = xvgropen(
886 opt2fn("-oda", NFILE, fnm), "Average restraint deviation", "Restraint label", "", oenv);
887 if (bOrinst && output_env_get_print_xvgr_codes(oenv))
889 fprintf(out, "%s", orinst_sub);
891 for (i = 0; i < nor; i++)
893 fprintf(out, "%5d %g\n", or_label[i], orient[i] / real(norfr) - oobs[i]);
899 FILE* out = xvgropen(opt2fn("-odr", NFILE, fnm),
900 "RMS orientation restraint deviations",
904 if (bOrinst && output_env_get_print_xvgr_codes(oenv))
906 fprintf(out, "%s", orinst_sub);
908 for (i = 0; i < nor; i++)
910 fprintf(out, "%5d %g\n", or_label[i], std::sqrt(odrms[i] / real(norfr)));
914 // Clean up orires variables.
927 analyse_disre(opt2fn("-viol", NFILE, fnm), teller_disre, violaver, bounds, index, pair, nbounds, oenv);
930 const char* nxy = "-nxy";
932 do_view(oenv, opt2fn_null("-ora", NFILE, fnm), nxy);
933 do_view(oenv, opt2fn_null("-ort", NFILE, fnm), nxy);
934 do_view(oenv, opt2fn_null("-oda", NFILE, fnm), nxy);
935 do_view(oenv, opt2fn_null("-odr", NFILE, fnm), nxy);
936 do_view(oenv, opt2fn_null("-odt", NFILE, fnm), nxy);
937 do_view(oenv, opt2fn_null("-oten", NFILE, fnm), nxy);
939 output_env_done(oenv);