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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/confio.h"
50 #include "gromacs/fileio/matio.h"
51 #include "gromacs/fileio/pdbio.h"
52 #include "gromacs/fileio/xvgr.h"
53 #include "gromacs/gmxana/gmx_ana.h"
54 #include "gromacs/gmxana/gstat.h"
55 #include "gromacs/math/units.h"
56 #include "gromacs/math/utilities.h"
57 #include "gromacs/math/vec.h"
58 #include "gromacs/topology/residuetypes.h"
59 #include "gromacs/topology/topology.h"
60 #include "gromacs/utility/arraysize.h"
61 #include "gromacs/utility/cstringutil.h"
62 #include "gromacs/utility/fatalerror.h"
63 #include "gromacs/utility/futil.h"
64 #include "gromacs/utility/smalloc.h"
65 #include "gromacs/utility/stringutil.h"
67 static gmx_bool bAllowed(real phi, real psi)
69 static const char* map[] = { "1100000000000000001111111000000000001111111111111111111111111",
70 "1100000000000000001111110000000000011111111111111111111111111",
71 "1100000000000000001111110000000000011111111111111111111111111",
72 "1100000000000000001111100000000000111111111111111111111111111",
73 "1100000000000000001111100000000000111111111111111111111111111",
74 "1100000000000000001111100000000001111111111111111111111111111",
75 "1100000000000000001111100000000001111111111111111111111111111",
76 "1100000000000000001111100000000011111111111111111111111111111",
77 "1110000000000000001111110000000111111111111111111111111111111",
78 "1110000000000000001111110000001111111111111111111111111111111",
79 "1110000000000000001111111000011111111111111111111111111111111",
80 "1110000000000000001111111100111111111111111111111111111111111",
81 "1110000000000000001111111111111111111111111111111111111111111",
82 "1110000000000000001111111111111111111111111111111111111111111",
83 "1110000000000000001111111111111111111111111111111111111111111",
84 "1110000000000000001111111111111111111111111111111111111111111",
85 "1110000000000000001111111111111110011111111111111111111111111",
86 "1110000000000000001111111111111100000111111111111111111111111",
87 "1110000000000000001111111111111000000000001111111111111111111",
88 "1100000000000000001111111111110000000000000011111111111111111",
89 "1100000000000000001111111111100000000000000011111111111111111",
90 "1000000000000000001111111111000000000000000001111111111111110",
91 "0000000000000000001111111110000000000000000000111111111111100",
92 "0000000000000000000000000000000000000000000000000000000000000",
93 "0000000000000000000000000000000000000000000000000000000000000",
94 "0000000000000000000000000000000000000000000000000000000000000",
95 "0000000000000000000000000000000000000000000000000000000000000",
96 "0000000000000000000000000000000000000000000000000000000000000",
97 "0000000000000000000000000000000000000000000000000000000000000",
98 "0000000000000000000000000000000000000000000000000000000000000",
99 "0000000000000000000000000000000000000000000000000000000000000",
100 "0000000000000000000000000000000000000000000000000000000000000",
101 "0000000000000000000000000000000000000000000000000000000000000",
102 "0000000000000000000000000000000000000000000000000000000000000",
103 "0000000000000000000000000000000000000000000000000000000000000",
104 "0000000000000000000000000000000000000000000000000000000000000",
105 "0000000000000000000000000000000000000000000000000000000000000",
106 "0000000000000000000000000000000000000000000000000000000000000",
107 "0000000000000000000000000000000000111111111111000000000000000",
108 "1100000000000000000000000000000001111111111111100000000000111",
109 "1100000000000000000000000000000001111111111111110000000000111",
110 "0000000000000000000000000000000000000000000000000000000000000",
111 "0000000000000000000000000000000000000000000000000000000000000",
112 "0000000000000000000000000000000000000000000000000000000000000",
113 "0000000000000000000000000000000000000000000000000000000000000",
114 "0000000000000000000000000000000000000000000000000000000000000",
115 "0000000000000000000000000000000000000000000000000000000000000",
116 "0000000000000000000000000000000000000000000000000000000000000",
117 "0000000000000000000000000000000000000000000000000000000000000",
118 "0000000000000000000000000000000000000000000000000000000000000",
119 "0000000000000000000000000000000000000000000000000000000000000",
120 "0000000000000000000000000000000000000000000000000000000000000",
121 "0000000000000000000000000000000000000000000000000000000000000",
122 "0000000000000000000000000000000000000000000000000000000000000",
123 "0000000000000000000000000000000000000000000000000000000000000",
124 "0000000000000000000000000000000000000000000000000000000000000",
125 "0000000000000000000000000000000000000000000000000000000000000",
126 "0000000000000000000000000000000000000000000000000000000000000",
127 "0000000000000000000000000000000000000000000000000000000000000",
128 "0000000000000000000000000000000000000000000000000000000000000",
129 "0000000000000000000000000000000000000000000000000000000000000" };
132 #define INDEX(ppp) (((static_cast<int>(360 + (ppp)*gmx::c_rad2Deg)) % 360) / 6)
137 return map[x][y] == '1';
140 static int* make_chi_ind(int nl, t_dlist dl[], int* ndih)
145 /* There are nl residues with max edMax dihedrals with 4 atoms each */
146 snew(id, nl * edMax * 4);
149 for (i = 0; (i < nl); i++)
151 /* Phi, fake the first one */
152 dl[i].j0[edPhi] = n / 4;
153 if (dl[i].atm.minC >= 0)
155 id[n++] = dl[i].atm.minC;
159 id[n++] = dl[i].atm.H;
161 id[n++] = dl[i].atm.N;
162 id[n++] = dl[i].atm.Cn[1];
163 id[n++] = dl[i].atm.C;
165 for (i = 0; (i < nl); i++)
167 /* Psi, fake the last one */
168 dl[i].j0[edPsi] = n / 4;
169 id[n++] = dl[i].atm.N;
170 id[n++] = dl[i].atm.Cn[1];
171 id[n++] = dl[i].atm.C;
174 id[n++] = dl[i + 1].atm.N;
178 id[n++] = dl[i].atm.O;
181 for (i = 0; (i < nl); i++)
184 if (has_dihedral(edOmega, &(dl[i])))
186 dl[i].j0[edOmega] = n / 4;
187 id[n++] = dl[i].atm.minCalpha;
188 id[n++] = dl[i].atm.minC;
189 id[n++] = dl[i].atm.N;
190 id[n++] = dl[i].atm.Cn[1];
193 for (Xi = 0; (Xi < MAXCHI); Xi++)
196 for (i = 0; (i < nl); i++)
198 if (dl[i].atm.Cn[Xi + 3] != -1)
200 dl[i].j0[edChi1 + Xi] = n / 4;
201 id[n++] = dl[i].atm.Cn[Xi];
202 id[n++] = dl[i].atm.Cn[Xi + 1];
203 id[n++] = dl[i].atm.Cn[Xi + 2];
204 id[n++] = dl[i].atm.Cn[Xi + 3];
213 static void do_dihcorr(const char* fn,
226 const gmx_output_env_t* oenv)
228 char name1[256], name2[256];
231 do_autocorr(fn, oenv, "Dihedral Autocorrelation Function", nf, ndih, dih, dt, eacCos, FALSE);
234 for (i = 0; (i < nlist); i++)
238 print_one(oenv, "corrphi", dlist[i].name, "Phi ACF for", "C(t)", nf / 2, time, dih[j]);
242 for (i = 0; (i < nlist); i++)
246 print_one(oenv, "corrpsi", dlist[i].name, "Psi ACF for", "C(t)", nf / 2, time, dih[j]);
250 for (i = 0; (i < nlist); i++)
252 if (has_dihedral(edOmega, &dlist[i]))
256 print_one(oenv, "corromega", dlist[i].name, "Omega ACF for", "C(t)", nf / 2, time, dih[j]);
261 for (Xi = 0; (Xi < maxchi); Xi++)
263 sprintf(name1, "corrchi%d", Xi + 1);
264 sprintf(name2, "Chi%d ACF for", Xi + 1);
265 for (i = 0; (i < nlist); i++)
267 if (dlist[i].atm.Cn[Xi + 3] != -1)
271 print_one(oenv, name1, dlist[i].name, name2, "C(t)", nf / 2, time, dih[j]);
277 fprintf(stderr, "\n");
280 static void copy_dih_data(const real in[], real out[], int nf, gmx_bool bLEAVE)
282 /* if bLEAVE, do nothing to data in copying to out
283 * otherwise multiply by 180/pi to convert rad to deg */
292 mult = (180.0 / M_PI);
294 for (i = 0; (i < nf); i++)
296 out[i] = in[i] * mult;
300 static void dump_em_all(int nlist,
311 const gmx_output_env_t* oenv)
313 char name[256], titlestr[256], ystr[256];
320 std::strcpy(ystr, "Angle (rad)");
324 std::strcpy(ystr, "Angle (degrees)");
329 for (i = 0; (i < nlist); i++)
331 /* grs debug printf("OK i %d j %d\n", i, j) ; */
334 copy_dih_data(dih[j], data, nf, bRAD);
335 print_one(oenv, "phi", dlist[i].name, "\\xf\\f{}", ystr, nf, time, data);
339 for (i = 0; (i < nlist); i++)
343 copy_dih_data(dih[j], data, nf, bRAD);
344 print_one(oenv, "psi", dlist[i].name, "\\xy\\f{}", ystr, nf, time, data);
348 for (i = 0; (i < nlist); i++)
350 if (has_dihedral(edOmega, &(dlist[i])))
354 copy_dih_data(dih[j], data, nf, bRAD);
355 print_one(oenv, "omega", dlist[i].name, "\\xw\\f{}", ystr, nf, time, data);
361 for (Xi = 0; (Xi < maxchi); Xi++)
363 for (i = 0; (i < nlist); i++)
365 if (dlist[i].atm.Cn[Xi + 3] != -1)
369 sprintf(name, "chi%d", Xi + 1);
370 sprintf(titlestr, "\\xc\\f{}\\s%d\\N", Xi + 1);
371 copy_dih_data(dih[j], data, nf, bRAD);
372 print_one(oenv, name, dlist[i].name, titlestr, ystr, nf, time, data);
378 fprintf(stderr, "\n");
381 static void reset_one(real dih[], int nf, real phase)
385 for (j = 0; (j < nf); j++)
388 while (dih[j] < -M_PI)
392 while (dih[j] >= M_PI)
399 static int reset_em_all(int nlist, t_dlist dlist[], int nf, real** dih, int maxchi)
406 for (i = 0; (i < nlist); i++)
408 if (dlist[i].atm.minC == -1)
410 reset_one(dih[j++], nf, M_PI);
414 reset_one(dih[j++], nf, 0);
418 for (i = 0; (i < nlist - 1); i++)
420 reset_one(dih[j++], nf, 0);
422 /* last Psi is faked from O */
423 reset_one(dih[j++], nf, M_PI);
426 for (i = 0; (i < nlist); i++)
428 if (has_dihedral(edOmega, &dlist[i]))
430 reset_one(dih[j++], nf, 0);
433 /* Chi 1 thru maxchi */
434 for (Xi = 0; (Xi < maxchi); Xi++)
436 for (i = 0; (i < nlist); i++)
438 if (dlist[i].atm.Cn[Xi + 3] != -1)
440 reset_one(dih[j], nf, 0);
445 fprintf(stderr, "j after resetting (nr. active dihedrals) = %d\n", j);
449 static void histogramming(FILE* log,
466 const t_atoms* atoms,
469 const gmx_output_env_t* oenv)
471 /* also gets 3J couplings and order parameters S2 */
472 // Avoid warnings about narrowing conversions from double to real
474 # pragma warning(disable : 4838)
476 t_karplus kkkphi[] = { { "J_NHa1", 6.51, -1.76, 1.6, -M_PI / 3, 0.0, 0.0 },
477 { "J_NHa2", 6.51, -1.76, 1.6, M_PI / 3, 0.0, 0.0 },
478 { "J_HaC'", 4.0, 1.1, 0.1, 0.0, 0.0, 0.0 },
479 { "J_NHCb", 4.7, -1.5, -0.2, M_PI / 3, 0.0, 0.0 },
480 { "J_Ci-1Hai", 4.5, -1.3, -1.2, 2 * M_PI / 3, 0.0, 0.0 } };
481 t_karplus kkkpsi[] = { { "J_HaN", -0.88, -0.61, -0.27, M_PI / 3, 0.0, 0.0 } };
482 t_karplus kkkchi1[] = { { "JHaHb2", 9.5, -1.6, 1.8, -M_PI / 3, 0, 0.0 },
483 { "JHaHb3", 9.5, -1.6, 1.8, 0, 0, 0.0 } };
485 # pragma warning(default : 4838)
487 #define NKKKPHI asize(kkkphi)
488 #define NKKKPSI asize(kkkpsi)
489 #define NKKKCHI asize(kkkchi1)
490 #define NJC (NKKKPHI + NKKKPSI + NKKKCHI)
492 FILE * fp, *ssfp[3] = { nullptr, nullptr, nullptr };
493 const char* sss[3] = { "sheet", "helix", "coil" };
497 int**** his_aa_ss = nullptr;
498 int *** his_aa, *histmp;
499 int i, j, k, m, n, nn, Dih, nres, hindex, angle;
500 gmx_bool bBfac, bOccup;
501 char hisfile[256], hhisfile[256], title[256], *ss_str = nullptr;
503 const char* residue_name;
506 rt_size = rt->numberOfEntries();
509 fp = gmx_ffopen(ssdump, "r");
510 if (1 != fscanf(fp, "%d", &nres))
512 gmx_fatal(FARGS, "Error reading from file %s", ssdump);
515 snew(ss_str, nres + 1);
516 if (1 != fscanf(fp, "%s", ss_str))
518 gmx_fatal(FARGS, "Error reading from file %s", ssdump);
522 /* Four dimensional array... Very cool */
524 for (i = 0; (i < 3); i++)
526 snew(his_aa_ss[i], rt_size + 1);
527 for (j = 0; (j <= rt_size); j++)
529 snew(his_aa_ss[i][j], edMax);
530 for (Dih = 0; (Dih < edMax); Dih++)
532 snew(his_aa_ss[i][j][Dih], nbin + 1);
538 for (Dih = 0; (Dih < edMax); Dih++)
540 snew(his_aa[Dih], rt_size + 1);
541 for (i = 0; (i <= rt_size); i++)
543 snew(his_aa[Dih][i], nbin + 1);
550 for (i = 0; (i < nlist); i++)
558 for (Dih = 0; (Dih < NONCHI + maxchi); Dih++)
560 for (i = 0; (i < nlist); i++)
562 if (((Dih < edOmega)) || ((Dih == edOmega) && (has_dihedral(edOmega, &(dlist[i]))))
563 || ((Dih > edOmega) && (dlist[i].atm.Cn[Dih - NONCHI + 3] != -1)))
565 make_histo(log, nf, dih[j], nbin, histmp, -M_PI, M_PI);
569 /* Assume there is only one structure, the first.
570 * Compute index in histogram.
572 /* Check the atoms to see whether their B-factors are low enough
573 * Check atoms to see their occupancy is 1.
575 bBfac = bOccup = TRUE;
576 for (nn = 0; (nn < 4); nn++, n++)
578 bBfac = bBfac && (atoms->pdbinfo[index[n]].bfac <= bfac_max);
579 bOccup = bOccup && (atoms->pdbinfo[index[n]].occup == 1);
581 if (bOccup && ((bfac_max <= 0) || bBfac))
583 hindex = static_cast<int>(((dih[j][0] + M_PI) * nbin) / (2 * M_PI));
584 range_check(hindex, 0, nbin);
586 /* Assign dihedral to either of the structure determined
589 switch (ss_str[dlist[i].resnr])
591 case 'E': his_aa_ss[0][dlist[i].index][Dih][hindex]++; break;
592 case 'H': his_aa_ss[1][dlist[i].index][Dih][hindex]++; break;
593 default: his_aa_ss[2][dlist[i].index][Dih][hindex]++; break;
598 fprintf(debug, "Res. %d has imcomplete occupancy or bfacs > %g\n", dlist[i].resnr, bfac_max);
609 calc_distribution_props(nbin, histmp, -M_PI, NKKKPHI, kkkphi, &S2);
611 for (m = 0; (m < NKKKPHI); m++)
613 Jc[i][m] = kkkphi[m].Jc;
614 Jcsig[i][m] = kkkphi[m].Jcsig;
618 calc_distribution_props(nbin, histmp, -M_PI, NKKKPSI, kkkpsi, &S2);
620 for (m = 0; (m < NKKKPSI); m++)
622 Jc[i][NKKKPHI + m] = kkkpsi[m].Jc;
623 Jcsig[i][NKKKPHI + m] = kkkpsi[m].Jcsig;
627 calc_distribution_props(nbin, histmp, -M_PI, NKKKCHI, kkkchi1, &S2);
628 for (m = 0; (m < NKKKCHI); m++)
630 Jc[i][NKKKPHI + NKKKPSI + m] = kkkchi1[m].Jc;
631 Jcsig[i][NKKKPHI + NKKKPSI + m] = kkkchi1[m].Jcsig;
634 default: /* covers edOmega and higher Chis than Chi1 */
635 calc_distribution_props(nbin, histmp, -M_PI, 0, nullptr, &S2);
638 dlist[i].S2[Dih] = S2;
640 /* Sum distribution per amino acid type as well */
641 for (k = 0; (k < nbin); k++)
643 his_aa[Dih][dlist[i].index][k] += histmp[k];
648 else /* dihed not defined */
650 dlist[i].S2[Dih] = 0.0;
656 /* Print out Jcouplings */
657 fprintf(log, "\n *** J-Couplings from simulation (plus std. dev.) ***\n\n");
658 fprintf(log, "Residue ");
659 for (i = 0; (i < NKKKPHI); i++)
661 fprintf(log, "%7s SD", kkkphi[i].name);
663 for (i = 0; (i < NKKKPSI); i++)
665 fprintf(log, "%7s SD", kkkpsi[i].name);
667 for (i = 0; (i < NKKKCHI); i++)
669 fprintf(log, "%7s SD", kkkchi1[i].name);
672 for (i = 0; (i < NJC + 1); i++)
674 fprintf(log, "------------");
677 for (i = 0; (i < nlist); i++)
679 fprintf(log, "%-10s", dlist[i].name);
680 for (j = 0; (j < NJC); j++)
682 fprintf(log, " %5.2f %4.2f", Jc[i][j], Jcsig[i][j]);
688 /* and to -jc file... */
691 fp = xvgropen(fn, "\\S3\\NJ-Couplings from Karplus Equation", "Residue", "Coupling", oenv);
693 for (i = 0; (i < NKKKPHI); i++)
695 leg[i] = gmx_strdup(kkkphi[i].name);
697 for (i = 0; (i < NKKKPSI); i++)
699 leg[i + NKKKPHI] = gmx_strdup(kkkpsi[i].name);
701 for (i = 0; (i < NKKKCHI); i++)
703 leg[i + NKKKPHI + NKKKPSI] = gmx_strdup(kkkchi1[i].name);
705 xvgr_legend(fp, NJC, leg, oenv);
706 fprintf(fp, "%5s ", "#Res.");
707 for (i = 0; (i < NJC); i++)
709 fprintf(fp, "%10s ", leg[i]);
712 for (i = 0; (i < nlist); i++)
714 fprintf(fp, "%5d ", dlist[i].resnr);
715 for (j = 0; (j < NJC); j++)
717 fprintf(fp, " %8.3f", Jc[i][j]);
722 for (i = 0; (i < NJC); i++)
727 /* finished -jc stuff */
729 snew(normhisto, nbin);
730 for (i = 0; (i < rt_size); i++)
732 for (Dih = 0; (Dih < edMax); Dih++)
734 /* First check whether something is in there */
735 for (j = 0; (j < nbin); j++)
737 if (his_aa[Dih][i][j] != 0)
743 && ((bPhi && (Dih == edPhi)) || (bPsi && (Dih == edPsi))
744 || (bOmega && (Dih == edOmega)) || (bChi && (Dih >= edChi1))))
748 normalize_histo(nbin, his_aa[Dih][i], (360.0 / nbin), normhisto);
751 residue_name = rt->nameFromResidueIndex(i).c_str();
755 sprintf(hisfile, "histo-phi%s", residue_name);
756 sprintf(title, "\\xf\\f{} Distribution for %s", residue_name);
759 sprintf(hisfile, "histo-psi%s", residue_name);
760 sprintf(title, "\\xy\\f{} Distribution for %s", residue_name);
763 sprintf(hisfile, "histo-omega%s", residue_name);
764 sprintf(title, "\\xw\\f{} Distribution for %s", residue_name);
767 sprintf(hisfile, "histo-chi%d%s", Dih - NONCHI + 1, residue_name);
768 sprintf(title, "\\xc\\f{}\\s%d\\N Distribution for %s", Dih - NONCHI + 1, residue_name);
770 std::strcpy(hhisfile, hisfile);
771 std::strcat(hhisfile, ".xvg");
772 fp = xvgropen(hhisfile, title, "Degrees", "", oenv);
773 if (output_env_get_print_xvgr_codes(oenv))
775 fprintf(fp, "@ with g0\n");
777 xvgr_world(fp, -180, 0, 180, 0.1, oenv);
778 if (output_env_get_print_xvgr_codes(oenv))
781 "# this effort to set graph size fails unless you run with -autoscale "
782 "none or -autoscale y flags\n");
783 fprintf(fp, "@ xaxis tick on\n");
784 fprintf(fp, "@ xaxis tick major 90\n");
785 fprintf(fp, "@ xaxis tick minor 30\n");
786 fprintf(fp, "@ xaxis ticklabel prec 0\n");
787 fprintf(fp, "@ yaxis tick off\n");
788 fprintf(fp, "@ yaxis ticklabel off\n");
789 fprintf(fp, "@ type xy\n");
793 for (k = 0; (k < 3); k++)
795 std::string sshisfile = gmx::formatString("%s-%s.xvg", hisfile, sss[k]);
796 ssfp[k] = gmx_ffopen(sshisfile, "w");
799 for (j = 0; (j < nbin); j++)
801 angle = -180 + (360 / nbin) * j;
804 fprintf(fp, "%5d %10g\n", angle, normhisto[j]);
808 fprintf(fp, "%5d %10d\n", angle, his_aa[Dih][i][j]);
812 for (k = 0; (k < 3); k++)
814 fprintf(ssfp[k], "%5d %10d\n", angle, his_aa_ss[k][i][Dih][j]);
818 fprintf(fp, "%s\n", output_env_get_print_xvgr_codes(oenv) ? "&" : "");
822 for (k = 0; (k < 3); k++)
824 fprintf(ssfp[k], "%s\n", output_env_get_print_xvgr_codes(oenv) ? "&" : "");
825 gmx_ffclose(ssfp[k]);
835 /* Four dimensional array... Very cool */
836 for (i = 0; (i < 3); i++)
838 for (j = 0; (j <= rt_size); j++)
840 for (Dih = 0; (Dih < edMax); Dih++)
842 sfree(his_aa_ss[i][j][Dih]);
844 sfree(his_aa_ss[i][j]);
853 static FILE* rama_file(const char* fn, const char* title, const char* xaxis, const char* yaxis, const gmx_output_env_t* oenv)
857 fp = xvgropen(fn, title, xaxis, yaxis, oenv);
858 if (output_env_get_print_xvgr_codes(oenv))
860 fprintf(fp, "@ with g0\n");
862 xvgr_world(fp, -180, -180, 180, 180, oenv);
863 if (output_env_get_print_xvgr_codes(oenv))
865 fprintf(fp, "@ xaxis tick on\n");
866 fprintf(fp, "@ xaxis tick major 90\n");
867 fprintf(fp, "@ xaxis tick minor 30\n");
868 fprintf(fp, "@ xaxis ticklabel prec 0\n");
869 fprintf(fp, "@ yaxis tick on\n");
870 fprintf(fp, "@ yaxis tick major 90\n");
871 fprintf(fp, "@ yaxis tick minor 30\n");
872 fprintf(fp, "@ yaxis ticklabel prec 0\n");
873 fprintf(fp, "@ s0 type xy\n");
874 fprintf(fp, "@ s0 symbol 2\n");
875 fprintf(fp, "@ s0 symbol size 0.410000\n");
876 fprintf(fp, "@ s0 symbol fill 1\n");
877 fprintf(fp, "@ s0 symbol color 1\n");
878 fprintf(fp, "@ s0 symbol linewidth 1\n");
879 fprintf(fp, "@ s0 symbol linestyle 1\n");
880 fprintf(fp, "@ s0 symbol center false\n");
881 fprintf(fp, "@ s0 symbol char 0\n");
882 fprintf(fp, "@ s0 skip 0\n");
883 fprintf(fp, "@ s0 linestyle 0\n");
884 fprintf(fp, "@ s0 linewidth 1\n");
885 fprintf(fp, "@ type xy\n");
890 static void do_rama(int nf,
896 const gmx_output_env_t* oenv)
898 FILE * fp, *gp = nullptr;
901 int i, j, k, Xi1, Xi2, Phi, Psi, Om = 0, nlevels;
902 constexpr int NMAT = 120;
903 real ** mat = nullptr, phi, psi, omega, axis[NMAT], lo, hi;
904 t_rgb rlo = { 1.0, 0.0, 0.0 };
905 t_rgb rmid = { 1.0, 1.0, 1.0 };
906 t_rgb rhi = { 0.0, 0.0, 1.0 };
908 for (i = 0; (i < nlist); i++)
910 if ((has_dihedral(edPhi, &(dlist[i]))) && (has_dihedral(edPsi, &(dlist[i]))))
912 sprintf(fn, "ramaPhiPsi%s.xvg", dlist[i].name);
913 fp = rama_file(fn, "Ramachandran Plot", "\\8f\\4 (deg)", "\\8y\\4 (deg)", oenv);
914 bOm = bRamOmega && has_dihedral(edOmega, &(dlist[i]));
917 Om = dlist[i].j0[edOmega];
919 for (j = 0; (j < NMAT); j++)
922 axis[j] = -180 + gmx::exactDiv(360 * j, NMAT);
927 sprintf(fn, "violPhiPsi%s.xvg", dlist[i].name);
928 gp = gmx_ffopen(fn, "w");
930 Phi = dlist[i].j0[edPhi];
931 Psi = dlist[i].j0[edPsi];
932 for (j = 0; (j < nf); j++)
934 phi = gmx::c_rad2Deg * dih[Phi][j];
935 psi = gmx::c_rad2Deg * dih[Psi][j];
936 fprintf(fp, "%10g %10g\n", phi, psi);
941 static_cast<int>(!bAllowed(dih[Phi][j], gmx::c_rad2Deg * dih[Psi][j])));
945 omega = gmx::c_rad2Deg * dih[Om][j];
946 mat[static_cast<int>(((phi * NMAT) / 360) + gmx::exactDiv(NMAT, 2))]
947 [static_cast<int>(((psi * NMAT) / 360) + gmx::exactDiv(NMAT, 2))] += omega;
957 sprintf(fn, "ramomega%s.xpm", dlist[i].name);
958 fp = gmx_ffopen(fn, "w");
960 for (j = 0; (j < NMAT); j++)
962 for (k = 0; (k < NMAT); k++)
965 lo = std::min(mat[j][k], lo);
966 hi = std::max(mat[j][k], hi);
970 if (std::abs(lo) > std::abs(hi))
979 for (j = 0; (j < NMAT); j++)
981 for (k = 0; (k < NMAT); k++)
991 "Omega/Ramachandran Plot",
1008 for (j = 0; (j < NMAT); j++)
1015 if ((has_dihedral(edChi1, &(dlist[i]))) && (has_dihedral(edChi2, &(dlist[i]))))
1017 sprintf(fn, "ramaX1X2%s.xvg", dlist[i].name);
1019 "\\8c\\4\\s1\\N-\\8c\\4\\s2\\N Ramachandran Plot",
1020 "\\8c\\4\\s1\\N (deg)",
1021 "\\8c\\4\\s2\\N (deg)",
1023 Xi1 = dlist[i].j0[edChi1];
1024 Xi2 = dlist[i].j0[edChi2];
1025 for (j = 0; (j < nf); j++)
1027 fprintf(fp, "%10g %10g\n", gmx::c_rad2Deg * dih[Xi1][j], gmx::c_rad2Deg * dih[Xi2][j]);
1033 fprintf(stderr, "No chi1 & chi2 angle for %s\n", dlist[i].name);
1039 static void print_transitions(const char* fn, int maxchi, int nlist, t_dlist dlist[], real dt, const gmx_output_env_t* oenv)
1041 /* based on order_params below */
1045 /* must correspond with enum in pp2shift.h:38 */
1048 leg[0] = gmx_strdup("Phi");
1049 leg[1] = gmx_strdup("Psi");
1050 leg[2] = gmx_strdup("Omega");
1051 leg[3] = gmx_strdup("Chi1");
1052 leg[4] = gmx_strdup("Chi2");
1053 leg[5] = gmx_strdup("Chi3");
1054 leg[6] = gmx_strdup("Chi4");
1055 leg[7] = gmx_strdup("Chi5");
1056 leg[8] = gmx_strdup("Chi6");
1058 /* Print order parameters */
1059 fp = xvgropen(fn, "Dihedral Rotamer Transitions", "Residue", "Transitions/ns", oenv);
1060 xvgr_legend(fp, NONCHI + maxchi, leg, oenv);
1062 fprintf(fp, "%5s ", "#Res.");
1063 fprintf(fp, "%10s %10s %10s ", leg[edPhi], leg[edPsi], leg[edOmega]);
1064 for (Xi = 0; Xi < maxchi; Xi++)
1066 fprintf(fp, "%10s ", leg[NONCHI + Xi]);
1070 for (i = 0; (i < nlist); i++)
1072 fprintf(fp, "%5d ", dlist[i].resnr);
1073 for (Dih = 0; (Dih < NONCHI + maxchi); Dih++)
1075 fprintf(fp, "%10.3f ", dlist[i].ntr[Dih] / dt);
1077 /* fprintf(fp,"%12s\n",dlist[i].name); this confuses xmgrace */
1083 static void order_params(FILE* log,
1097 const gmx_output_env_t* oenv)
1104 /* except for S2Min/Max, must correspond with enum in pp2shift.h:38 */
1105 const char* const_leg[2 + edMax] = { "S2Min", "S2Max", "Phi", "Psi", "Omega", "Chi1",
1106 "Chi2", "Chi3", "Chi4", "Chi5", "Chi6" };
1107 #define NLEG asize(leg)
1109 char* leg[2 + edMax];
1111 for (i = 0; i < NLEG; i++)
1113 leg[i] = gmx_strdup(const_leg[i]);
1116 /* Print order parameters */
1117 fp = xvgropen(fn, "Dihedral Order Parameters", "Residue", "S2", oenv);
1118 xvgr_legend(fp, 2 + NONCHI + maxchi, const_leg, oenv);
1120 for (Dih = 0; (Dih < edMax); Dih++)
1125 fprintf(fp, "%5s ", "#Res.");
1126 fprintf(fp, "%10s %10s ", leg[0], leg[1]);
1127 fprintf(fp, "%10s %10s %10s ", leg[2 + edPhi], leg[2 + edPsi], leg[2 + edOmega]);
1128 for (Xi = 0; Xi < maxchi; Xi++)
1130 fprintf(fp, "%10s ", leg[2 + NONCHI + Xi]);
1134 for (i = 0; (i < nlist); i++)
1138 for (Dih = 0; (Dih < NONCHI + maxchi); Dih++)
1140 if (dlist[i].S2[Dih] != 0)
1142 if (dlist[i].S2[Dih] > S2Max)
1144 S2Max = dlist[i].S2[Dih];
1146 if (dlist[i].S2[Dih] < S2Min)
1148 S2Min = dlist[i].S2[Dih];
1151 if (dlist[i].S2[Dih] > 0.8)
1156 fprintf(fp, "%5d ", dlist[i].resnr);
1157 fprintf(fp, "%10.3f %10.3f ", S2Min, S2Max);
1158 for (Dih = 0; (Dih < NONCHI + maxchi); Dih++)
1160 fprintf(fp, "%10.3f ", dlist[i].S2[Dih]);
1163 /* fprintf(fp,"%12s\n",dlist[i].name); this confuses xmgrace */
1167 if (nullptr != pdbfn)
1171 atoms->havePdbInfo = TRUE;
1173 if (nullptr == atoms->pdbinfo)
1175 snew(atoms->pdbinfo, atoms->nr);
1177 for (i = 0; (i < atoms->nr); i++)
1179 atoms->pdbinfo[i].bfac = bfac_init;
1182 for (i = 0; (i < nlist); i++)
1184 atoms->pdbinfo[dlist[i].atm.N].bfac = -dlist[i].S2[0]; /* Phi */
1185 atoms->pdbinfo[dlist[i].atm.H].bfac = -dlist[i].S2[0]; /* Phi */
1186 atoms->pdbinfo[dlist[i].atm.C].bfac = -dlist[i].S2[1]; /* Psi */
1187 atoms->pdbinfo[dlist[i].atm.O].bfac = -dlist[i].S2[1]; /* Psi */
1188 for (Xi = 0; (Xi < maxchi); Xi++) /* Chi's */
1190 if (dlist[i].atm.Cn[Xi + 3] != -1)
1192 atoms->pdbinfo[dlist[i].atm.Cn[Xi + 1]].bfac = -dlist[i].S2[NONCHI + Xi];
1197 fp = gmx_ffopen(pdbfn, "w");
1198 fprintf(fp, "REMARK generated by g_chi\n");
1201 "B-factor field contains negative of dihedral order parameters\n");
1202 write_pdbfile(fp, nullptr, atoms, x, pbcType, box, ' ', 0, nullptr);
1203 x0 = y0 = z0 = 1000.0;
1204 for (i = 0; (i < atoms->nr); i++)
1206 x0 = std::min(x0, x[i][XX]);
1207 y0 = std::min(y0, x[i][YY]);
1208 z0 = std::min(z0, x[i][ZZ]);
1210 x0 *= 10.0; /* nm -> angstrom */
1211 y0 *= 10.0; /* nm -> angstrom */
1212 z0 *= 10.0; /* nm -> angstrom */
1213 for (i = 0; (i < 10); i++)
1215 gmx_fprintf_pdb_atomline(fp,
1216 PdbRecordType::Atom,
1234 fprintf(log, "Dihedrals with S2 > 0.8\n");
1235 fprintf(log, "Dihedral: ");
1238 fprintf(log, " Phi ");
1242 fprintf(log, " Psi ");
1246 for (Xi = 0; (Xi < maxchi); Xi++)
1248 fprintf(log, " %s ", leg[2 + NONCHI + Xi]);
1251 fprintf(log, "\nNumber: ");
1254 fprintf(log, "%4d ", nh[0]);
1258 fprintf(log, "%4d ", nh[1]);
1262 for (Xi = 0; (Xi < maxchi); Xi++)
1264 fprintf(log, "%4d ", nh[NONCHI + Xi]);
1269 for (i = 0; i < NLEG; i++)
1275 int gmx_chi(int argc, char* argv[])
1277 const char* desc[] = {
1278 "[THISMODULE] computes [GRK]phi[grk], [GRK]psi[grk], [GRK]omega[grk],",
1279 "and [GRK]chi[grk] dihedrals for all your",
1280 "amino acid backbone and sidechains.",
1281 "It can compute dihedral angle as a function of time, and as",
1282 "histogram distributions.",
1283 "The distributions [TT](histo-(dihedral)(RESIDUE).xvg[tt]) are cumulative over all ",
1284 "residues of each type.[PAR]",
1285 "If option [TT]-corr[tt] is given, the program will",
1286 "calculate dihedral autocorrelation functions. The function used",
1287 "is C(t) = [CHEVRON][COS][GRK]chi[grk]([GRK]tau[grk])[cos] ",
1288 "[COS][GRK]chi[grk]([GRK]tau[grk]+t)[cos][chevron]. The use of cosines",
1289 "rather than angles themselves, resolves the problem of periodicity.",
1290 "(Van der Spoel & Berendsen (1997), Biophys. J. 72, 2032-2041).",
1291 "Separate files for each dihedral of each residue",
1292 "[TT](corr(dihedral)(RESIDUE)(nresnr).xvg[tt]) are output, as well as a",
1293 "file containing the information for all residues (argument of [TT]-corr[tt]).[PAR]",
1294 "With option [TT]-all[tt], the angles themselves as a function of time for",
1295 "each residue are printed to separate files [TT](dihedral)(RESIDUE)(nresnr).xvg[tt].",
1296 "These can be in radians or degrees.[PAR]",
1297 "A log file (argument [TT]-g[tt]) is also written. This contains",
1299 " * information about the number of residues of each type.",
1300 " * The NMR ^3J coupling constants from the Karplus equation.",
1301 " * a table for each residue of the number of transitions between ",
1302 " rotamers per nanosecond, and the order parameter S^2 of each dihedral.",
1303 " * a table for each residue of the rotamer occupancy.",
1305 "All rotamers are taken as 3-fold, except for [GRK]omega[grk] and [GRK]chi[grk] dihedrals",
1306 "to planar groups (i.e. [GRK]chi[grk][SUB]2[sub] of aromatics, Asp and Asn; ",
1307 "[GRK]chi[grk][SUB]3[sub] of Glu",
1308 "and Gln; and [GRK]chi[grk][SUB]4[sub] of Arg), which are 2-fold. \"rotamer 0\" means ",
1309 "that the dihedral was not in the core region of each rotamer. ",
1310 "The width of the core region can be set with [TT]-core_rotamer[tt][PAR]",
1312 "The S^2 order parameters are also output to an [REF].xvg[ref] file",
1313 "(argument [TT]-o[tt] ) and optionally as a [REF].pdb[ref] file with",
1314 "the S^2 values as B-factor (argument [TT]-p[tt]). ",
1315 "The total number of rotamer transitions per timestep",
1316 "(argument [TT]-ot[tt]), the number of transitions per rotamer",
1317 "(argument [TT]-rt[tt]), and the ^3J couplings (argument [TT]-jc[tt]), ",
1318 "can also be written to [REF].xvg[ref] files. Note that the analysis",
1319 "of rotamer transitions assumes that the supplied trajectory frames",
1320 "are equally spaced in time.[PAR]",
1322 "If [TT]-chi_prod[tt] is set (and [TT]-maxchi[tt] > 0), cumulative rotamers, e.g.",
1323 "1+9([GRK]chi[grk][SUB]1[sub]-1)+3([GRK]chi[grk][SUB]2[sub]-1)+",
1324 "([GRK]chi[grk][SUB]3[sub]-1) (if the residue has three 3-fold ",
1325 "dihedrals and [TT]-maxchi[tt] >= 3)",
1326 "are calculated. As before, if any dihedral is not in the core region,",
1327 "the rotamer is taken to be 0. The occupancies of these cumulative ",
1328 "rotamers (starting with rotamer 0) are written to the file",
1329 "that is the argument of [TT]-cp[tt], and if the [TT]-all[tt] flag",
1330 "is given, the rotamers as functions of time",
1331 "are written to [TT]chiproduct(RESIDUE)(nresnr).xvg[tt] ",
1332 "and their occupancies to [TT]histo-chiproduct(RESIDUE)(nresnr).xvg[tt].[PAR]",
1334 "The option [TT]-r[tt] generates a contour plot of the average [GRK]omega[grk] angle",
1335 "as a function of the [GRK]phi[grk] and [GRK]psi[grk] angles, that is, in a Ramachandran ",
1336 "plot the average [GRK]omega[grk] angle is plotted using color coding.",
1340 const char* bugs[] = {
1341 "Produces MANY output files (up to about 4 times the number of residues in the "
1342 "protein, twice that if autocorrelation functions are calculated). Typically "
1343 "several hundred files are output.",
1344 "[GRK]phi[grk] and [GRK]psi[grk] dihedrals are calculated in a "
1345 "non-standard way, using H-N-CA-C for [GRK]phi[grk] instead of "
1346 "C(-)-N-CA-C, and N-CA-C-O for [GRK]psi[grk] instead of N-CA-C-N(+). "
1347 "This causes (usually small) discrepancies with the output of other "
1348 "tools like [gmx-rama].",
1349 "[TT]-r0[tt] option does not work properly",
1350 "Rotamers with multiplicity 2 are printed in [TT]chi.log[tt] as if they had ",
1351 "multiplicity 3, with the 3rd (g(+)) always having probability 0"
1355 static int r0 = 1, ndeg = 1, maxchi = 2;
1356 static gmx_bool bAll = FALSE;
1357 static gmx_bool bPhi = FALSE, bPsi = FALSE, bOmega = FALSE;
1358 static real bfac_init = -1.0, bfac_max = 0;
1359 static const char* maxchistr[] = { nullptr, "0", "1", "2", "3", "4", "5", "6", nullptr };
1360 static gmx_bool bRama = FALSE, bShift = FALSE, bViol = FALSE, bRamOmega = FALSE;
1361 static gmx_bool bNormHisto = TRUE, bChiProduct = FALSE, bHChi = FALSE, bRAD = FALSE, bPBC = TRUE;
1362 static real core_frac = 0.5;
1364 { "-r0", FALSE, etINT, { &r0 }, "starting residue" },
1365 { "-phi", FALSE, etBOOL, { &bPhi }, "Output for [GRK]phi[grk] dihedral angles" },
1366 { "-psi", FALSE, etBOOL, { &bPsi }, "Output for [GRK]psi[grk] dihedral angles" },
1371 "Output for [GRK]omega[grk] dihedrals (peptide bonds)" },
1376 "Generate [GRK]phi[grk]/[GRK]psi[grk] and "
1377 "[GRK]chi[grk][SUB]1[sub]/[GRK]chi[grk][SUB]2[sub] Ramachandran plots" },
1382 "Write a file that gives 0 or 1 for violated Ramachandran angles" },
1383 { "-periodic", FALSE, etBOOL, { &bPBC }, "Print dihedral angles modulo 360 degrees" },
1384 { "-all", FALSE, etBOOL, { &bAll }, "Output separate files for every dihedral." },
1389 "in angle vs time files, use radians rather than degrees." },
1394 "Compute chemical shifts from [GRK]phi[grk]/[GRK]psi[grk] angles" },
1395 { "-binwidth", FALSE, etINT, { &ndeg }, "bin width for histograms (degrees)" },
1400 "only the central [TT]-core_rotamer[tt]\\*(360/multiplicity) belongs to each rotamer "
1401 "(the rest is assigned to rotamer 0)" },
1402 { "-maxchi", FALSE, etENUM, { maxchistr }, "calculate first ndih [GRK]chi[grk] dihedrals" },
1403 { "-normhisto", FALSE, etBOOL, { &bNormHisto }, "Normalize histograms" },
1408 "compute average omega as a function of [GRK]phi[grk]/[GRK]psi[grk] and plot it in an "
1409 "[REF].xpm[ref] plot" },
1414 "B-factor value for [REF].pdb[ref] file for atoms with no calculated dihedral order "
1420 "compute a single cumulative rotamer for each residue" },
1421 { "-HChi", FALSE, etBOOL, { &bHChi }, "Include dihedrals to sidechain hydrogens" },
1426 "Maximum B-factor on any of the atoms that make up a dihedral, for the dihedral angle to "
1427 "be considere in the statistics. Applies to database work where a number of X-Ray "
1428 "structures is analyzed. [TT]-bmax[tt] <= 0 means no limit." }
1432 int nlist, idum, nbin;
1438 gmx_bool bChi, bCorr, bSSHisto;
1439 gmx_bool bDo_rt, bDo_oh, bDo_ot, bDo_jc;
1440 real dt = 0, traj_t_ns;
1441 gmx_output_env_t* oenv;
1444 int ndih, nactdih, nf;
1445 real **dih, *trans_frac, *aver_angle, *time;
1446 int i, **chi_lookup, *multiplicity;
1448 t_filenm fnm[] = { { efSTX, "-s", nullptr, ffREAD },
1449 { efTRX, "-f", nullptr, ffREAD },
1450 { efXVG, "-o", "order", ffWRITE },
1451 { efPDB, "-p", "order", ffOPTWR },
1452 { efDAT, "-ss", "ssdump", ffOPTRD },
1453 { efXVG, "-jc", "Jcoupling", ffWRITE },
1454 { efXVG, "-corr", "dihcorr", ffOPTWR },
1455 { efLOG, "-g", "chi", ffWRITE },
1456 /* add two more arguments copying from g_angle */
1457 { efXVG, "-ot", "dihtrans", ffOPTWR },
1458 { efXVG, "-oh", "trhisto", ffOPTWR },
1459 { efXVG, "-rt", "restrans", ffOPTWR },
1460 { efXVG, "-cp", "chiprodhisto", ffOPTWR } };
1461 #define NFILE asize(fnm)
1466 ppa = add_acf_pargs(&npargs, pa);
1467 if (!parse_common_args(
1468 &argc, argv, PCA_CAN_VIEW | PCA_CAN_TIME, NFILE, fnm, npargs, ppa, asize(desc), desc, asize(bugs), bugs, &oenv))
1474 /* Handle result from enumerated type */
1475 sscanf(maxchistr[0], "%d", &maxchi);
1476 bChi = (maxchi > 0);
1478 log = gmx_ffopen(ftp2fn(efLOG, NFILE, fnm), "w");
1487 /* set some options */
1488 bDo_rt = (opt2bSet("-rt", NFILE, fnm));
1489 bDo_oh = (opt2bSet("-oh", NFILE, fnm));
1490 bDo_ot = (opt2bSet("-ot", NFILE, fnm));
1491 bDo_jc = (opt2bSet("-jc", NFILE, fnm));
1492 bCorr = (opt2bSet("-corr", NFILE, fnm));
1495 fprintf(stderr, "Will calculate autocorrelation\n");
1498 if (core_frac > 1.0)
1500 fprintf(stderr, "core_rotamer fraction > 1.0 ; will use 1.0\n");
1503 if (core_frac < 0.0)
1505 fprintf(stderr, "core_rotamer fraction < 0.0 ; will use 0.0\n");
1509 if (maxchi > MAXCHI)
1511 fprintf(stderr, "Will only calculate first %d Chi dihedrals instead of %d.\n", MAXCHI, maxchi);
1514 bSSHisto = ftp2bSet(efDAT, NFILE, fnm);
1517 /* Find the chi angles using atoms struct and a list of amino acids */
1520 read_tps_conf(ftp2fn(efSTX, NFILE, fnm), top, &pbcType, &x, nullptr, box, FALSE);
1521 t_atoms& atoms = top->atoms;
1522 if (atoms.pdbinfo == nullptr)
1524 snew(atoms.pdbinfo, atoms.nr);
1526 fprintf(log, "Title: %s\n", *top->name);
1529 dlist = mk_dlist(log, &atoms, &nlist, bPhi, bPsi, bChi, bHChi, maxchi, r0, &rt);
1530 fprintf(stderr, "%d residues with dihedrals found\n", nlist);
1534 gmx_fatal(FARGS, "No dihedrals in your structure!\n");
1537 /* Make a linear index for reading all. */
1538 index = make_chi_ind(nlist, dlist, &ndih);
1540 fprintf(stderr, "%d dihedrals found\n", ndih);
1544 /* COMPUTE ALL DIHEDRALS! */
1546 ftp2fn(efTRX, NFILE, fnm), FALSE, TRUE, FALSE, bPBC, 1, &idum, &nf, &time, isize, index, &trans_frac, &aver_angle, dih, oenv);
1548 dt = (time[nf - 1] - time[0]) / (nf - 1); /* might want this for corr or n. transit*/
1553 gmx_fatal(FARGS, "Need at least 2 frames for correlation");
1557 /* put angles in -M_PI to M_PI ! and correct phase factor for phi and psi
1558 * pass nactdih instead of ndih to low_ana_dih_trans and get_chi_product_traj
1559 * to prevent accessing off end of arrays when maxchi < 5 or 6. */
1560 nactdih = reset_em_all(nlist, dlist, nf, dih, maxchi);
1564 dump_em_all(nlist, dlist, nf, time, dih, maxchi, bPhi, bPsi, bChi, bOmega, bRAD, oenv);
1567 /* Histogramming & J coupling constants & calc of S2 order params */
1583 ftp2fn(efDAT, NFILE, fnm),
1587 opt2fn("-jc", NFILE, fnm),
1592 * added multiplicity */
1594 snew(multiplicity, ndih);
1595 mk_multiplicity_lookup(multiplicity, maxchi, nlist, dlist, ndih);
1597 std::strcpy(grpname, "All residues, ");
1600 std::strcat(grpname, "Phi ");
1604 std::strcat(grpname, "Psi ");
1608 std::strcat(grpname, "Omega ");
1612 std::strcat(grpname, "Chi 1-");
1613 sprintf(grpname + std::strlen(grpname), "%i", maxchi);
1617 low_ana_dih_trans(bDo_ot,
1618 opt2fn("-ot", NFILE, fnm),
1620 opt2fn("-oh", NFILE, fnm),
1634 /* Order parameters */
1636 opt2fn("-o", NFILE, fnm),
1640 ftp2fn_null(efPDB, NFILE, fnm),
1651 /* Print ramachandran maps! */
1654 do_rama(nf, nlist, dlist, dih, bViol, bRamOmega, oenv);
1659 do_pp2shifts(log, nf, nlist, dlist, dih);
1662 /* rprint S^2, transitions, and rotamer occupancies to log */
1663 traj_t_ns = 0.001 * (time[nf - 1] - time[0]);
1664 pr_dlist(log, nlist, dlist, traj_t_ns, edPrintST, bPhi, bPsi, bChi, bOmega, maxchi);
1665 pr_dlist(log, nlist, dlist, traj_t_ns, edPrintRO, bPhi, bPsi, bChi, bOmega, maxchi);
1667 /* transitions to xvg */
1670 print_transitions(opt2fn("-rt", NFILE, fnm), maxchi, nlist, dlist, traj_t_ns, oenv);
1673 /* chi_product trajectories (ie one "rotamer number" for each residue) */
1674 if (bChiProduct && bChi)
1676 snew(chi_lookup, nlist);
1677 for (i = 0; i < nlist; i++)
1679 snew(chi_lookup[i], maxchi);
1681 mk_chi_lookup(chi_lookup, maxchi, nlist, dlist);
1683 get_chi_product_traj(dih,
1695 opt2fn("-cp", NFILE, fnm),
1698 for (i = 0; i < nlist; i++)
1700 sfree(chi_lookup[i]);
1704 /* Correlation comes last because it messes up the angles */
1707 do_dihcorr(opt2fn("-corr", NFILE, fnm), nf, ndih, dih, dt, nlist, dlist, time, maxchi, bPhi, bPsi, bChi, bOmega, oenv);
1711 do_view(oenv, opt2fn("-o", NFILE, fnm), "-nxy");
1712 do_view(oenv, opt2fn("-jc", NFILE, fnm), "-nxy");
1715 do_view(oenv, opt2fn("-corr", NFILE, fnm), "-nxy");