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43 #include "gromacs/fileio/confio.h"
44 #include "gromacs/fileio/pdbio.h"
45 #include "gmx_fatal.h"
46 #include "gromacs/fileio/futil.h"
49 #include "gromacs/math/utilities.h"
52 #include "gromacs/utility/smalloc.h"
53 #include "gromacs/commandline/pargs.h"
54 #include "gromacs/fileio/tpxio.h"
61 #include "gromacs/fileio/matio.h"
64 static gmx_bool bAllowed(real phi, real psi)
66 static const char *map[] = {
67 "1100000000000000001111111000000000001111111111111111111111111",
68 "1100000000000000001111110000000000011111111111111111111111111",
69 "1100000000000000001111110000000000011111111111111111111111111",
70 "1100000000000000001111100000000000111111111111111111111111111",
71 "1100000000000000001111100000000000111111111111111111111111111",
72 "1100000000000000001111100000000001111111111111111111111111111",
73 "1100000000000000001111100000000001111111111111111111111111111",
74 "1100000000000000001111100000000011111111111111111111111111111",
75 "1110000000000000001111110000000111111111111111111111111111111",
76 "1110000000000000001111110000001111111111111111111111111111111",
77 "1110000000000000001111111000011111111111111111111111111111111",
78 "1110000000000000001111111100111111111111111111111111111111111",
79 "1110000000000000001111111111111111111111111111111111111111111",
80 "1110000000000000001111111111111111111111111111111111111111111",
81 "1110000000000000001111111111111111111111111111111111111111111",
82 "1110000000000000001111111111111111111111111111111111111111111",
83 "1110000000000000001111111111111110011111111111111111111111111",
84 "1110000000000000001111111111111100000111111111111111111111111",
85 "1110000000000000001111111111111000000000001111111111111111111",
86 "1100000000000000001111111111110000000000000011111111111111111",
87 "1100000000000000001111111111100000000000000011111111111111111",
88 "1000000000000000001111111111000000000000000001111111111111110",
89 "0000000000000000001111111110000000000000000000111111111111100",
90 "0000000000000000000000000000000000000000000000000000000000000",
91 "0000000000000000000000000000000000000000000000000000000000000",
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 "0000000000000000000000000000000000111111111111000000000000000",
106 "1100000000000000000000000000000001111111111111100000000000111",
107 "1100000000000000000000000000000001111111111111110000000000111",
108 "0000000000000000000000000000000000000000000000000000000000000",
109 "0000000000000000000000000000000000000000000000000000000000000",
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"
129 #define NPP asize(map)
132 #define INDEX(ppp) ((((int) (360+ppp*RAD2DEG)) % 360)/6)
136 return (gmx_bool) map[x][y];
139 atom_id *make_chi_ind(int nl, t_dlist dl[], int *ndih)
144 /* There are nl residues with max edMax dihedrals with 4 atoms each */
145 snew(id, nl*edMax*4);
148 for (i = 0; (i < nl); i++)
150 /* Phi, fake the first one */
151 dl[i].j0[edPhi] = n/4;
152 if (dl[i].atm.minC >= 0)
154 id[n++] = dl[i].atm.minC;
158 id[n++] = dl[i].atm.H;
160 id[n++] = dl[i].atm.N;
161 id[n++] = dl[i].atm.Cn[1];
162 id[n++] = dl[i].atm.C;
164 for (i = 0; (i < nl); i++)
166 /* Psi, fake the last one */
167 dl[i].j0[edPsi] = n/4;
168 id[n++] = dl[i].atm.N;
169 id[n++] = dl[i].atm.Cn[1];
170 id[n++] = dl[i].atm.C;
173 id[n++] = dl[i+1].atm.N;
177 id[n++] = dl[i].atm.O;
180 for (i = 1; (i < nl); i++)
183 if (has_dihedral(edOmega, &(dl[i])))
185 dl[i].j0[edOmega] = n/4;
186 id[n++] = dl[i].atm.minCalpha;
187 id[n++] = dl[i].atm.minC;
188 id[n++] = dl[i].atm.N;
189 id[n++] = dl[i].atm.Cn[1];
192 for (Xi = 0; (Xi < MAXCHI); Xi++)
195 for (i = 0; (i < nl); i++)
197 if (dl[i].atm.Cn[Xi+3] != -1)
199 dl[i].j0[edChi1+Xi] = n/4;
200 id[n++] = dl[i].atm.Cn[Xi];
201 id[n++] = dl[i].atm.Cn[Xi+1];
202 id[n++] = dl[i].atm.Cn[Xi+2];
203 id[n++] = dl[i].atm.Cn[Xi+3];
212 int bin(real chi, int mult)
216 return (int) (chi*mult/360.0);
220 static void do_dihcorr(const char *fn, int nf, int ndih, real **dih, real dt,
221 int nlist, t_dlist dlist[], real time[], int maxchi,
222 gmx_bool bPhi, gmx_bool bPsi, gmx_bool bChi, gmx_bool bOmega,
223 const output_env_t oenv)
225 char name1[256], name2[256];
228 do_autocorr(fn, oenv, "Dihedral Autocorrelation Function",
229 nf, ndih, dih, dt, eacCos, FALSE);
232 for (i = 0; (i < nlist); i++)
236 print_one(oenv, "corrphi", dlist[i].name, "Phi ACF for", "C(t)", nf/2, time,
241 for (i = 0; (i < nlist); i++)
245 print_one(oenv, "corrpsi", dlist[i].name, "Psi ACF for", "C(t)", nf/2, time,
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)",
262 for (Xi = 0; (Xi < maxchi); Xi++)
264 sprintf(name1, "corrchi%d", Xi+1);
265 sprintf(name2, "Chi%d ACF for", Xi+1);
266 for (i = 0; (i < nlist); i++)
268 if (dlist[i].atm.Cn[Xi+3] != -1)
272 print_one(oenv, name1, dlist[i].name, name2, "C(t)", nf/2, time, dih[j]);
278 fprintf(stderr, "\n");
281 static void copy_dih_data(real in[], real out[], int nf, gmx_bool bLEAVE)
283 /* if bLEAVE, do nothing to data in copying to out
284 * otherwise multiply by 180/pi to convert rad to deg */
295 for (i = 0; (i < nf); i++)
301 static void dump_em_all(int nlist, t_dlist dlist[], int nf, real time[],
302 real **dih, int maxchi,
303 gmx_bool bPhi, gmx_bool bPsi, gmx_bool bChi, gmx_bool bOmega, gmx_bool bRAD,
304 const output_env_t oenv)
306 char name[256], titlestr[256], ystr[256];
313 strcpy(ystr, "Angle (rad)");
317 strcpy(ystr, "Angle (degrees)");
322 for (i = 0; (i < nlist); i++)
324 /* grs debug printf("OK i %d j %d\n", i, j) ; */
327 copy_dih_data(dih[j], data, nf, bRAD);
328 print_one(oenv, "phi", dlist[i].name, "\\xf\\f{}", ystr, nf, time, data);
332 for (i = 0; (i < nlist); i++)
336 copy_dih_data(dih[j], data, nf, bRAD);
337 print_one(oenv, "psi", dlist[i].name, "\\xy\\f{}", ystr, nf, time, data);
341 for (i = 0; (i < nlist); i++)
343 if (has_dihedral(edOmega, &(dlist[i])))
347 copy_dih_data(dih[j], data, nf, bRAD);
348 print_one(oenv, "omega", dlist[i].name, "\\xw\\f{}", ystr, nf, time, data);
354 for (Xi = 0; (Xi < maxchi); Xi++)
356 for (i = 0; (i < nlist); i++)
358 if (dlist[i].atm.Cn[Xi+3] != -1)
362 sprintf(name, "chi%d", Xi+1);
363 sprintf(titlestr, "\\xc\\f{}\\s%d\\N", Xi+1);
364 copy_dih_data(dih[j], data, nf, bRAD);
365 print_one(oenv, name, dlist[i].name, titlestr, ystr, nf, time, data);
371 fprintf(stderr, "\n");
374 static void reset_one(real dih[], int nf, real phase)
378 for (j = 0; (j < nf); j++)
381 while (dih[j] < -M_PI)
385 while (dih[j] >= M_PI)
392 static int reset_em_all(int nlist, t_dlist dlist[], int nf,
393 real **dih, int maxchi)
400 for (i = 0; (i < nlist); i++)
402 if (dlist[i].atm.minC == -1)
404 reset_one(dih[j++], nf, M_PI);
408 reset_one(dih[j++], nf, 0);
412 for (i = 0; (i < nlist-1); i++)
414 reset_one(dih[j++], nf, 0);
416 /* last Psi is faked from O */
417 reset_one(dih[j++], nf, M_PI);
420 for (i = 0; (i < nlist); i++)
422 if (has_dihedral(edOmega, &dlist[i]))
424 reset_one(dih[j++], nf, 0);
427 /* Chi 1 thru maxchi */
428 for (Xi = 0; (Xi < maxchi); Xi++)
430 for (i = 0; (i < nlist); i++)
432 if (dlist[i].atm.Cn[Xi+3] != -1)
434 reset_one(dih[j], nf, 0);
439 fprintf(stderr, "j after resetting (nr. active dihedrals) = %d\n", j);
443 static void histogramming(FILE *log, int nbin, gmx_residuetype_t rt,
444 int nf, int maxchi, real **dih,
445 int nlist, t_dlist dlist[],
447 gmx_bool bPhi, gmx_bool bPsi, gmx_bool bOmega, gmx_bool bChi,
448 gmx_bool bNormalize, gmx_bool bSSHisto, const char *ssdump,
449 real bfac_max, t_atoms *atoms,
450 gmx_bool bDo_jc, const char *fn,
451 const output_env_t oenv)
453 /* also gets 3J couplings and order parameters S2 */
454 t_karplus kkkphi[] = {
455 { "J_NHa1", 6.51, -1.76, 1.6, -M_PI/3, 0.0, 0.0 },
456 { "J_NHa2", 6.51, -1.76, 1.6, M_PI/3, 0.0, 0.0 },
457 { "J_HaC'", 4.0, 1.1, 0.1, 0.0, 0.0, 0.0 },
458 { "J_NHCb", 4.7, -1.5, -0.2, M_PI/3, 0.0, 0.0 },
459 { "J_Ci-1Hai", 4.5, -1.3, -1.2, 2*M_PI/3, 0.0, 0.0 }
461 t_karplus kkkpsi[] = {
462 { "J_HaN", -0.88, -0.61, -0.27, M_PI/3, 0.0, 0.0 }
464 t_karplus kkkchi1[] = {
465 { "JHaHb2", 9.5, -1.6, 1.8, -M_PI/3, 0, 0.0 },
466 { "JHaHb3", 9.5, -1.6, 1.8, 0, 0, 0.0 }
468 #define NKKKPHI asize(kkkphi)
469 #define NKKKPSI asize(kkkpsi)
470 #define NKKKCHI asize(kkkchi1)
471 #define NJC (NKKKPHI+NKKKPSI+NKKKCHI)
473 FILE *fp, *ssfp[3] = {NULL, NULL, NULL};
474 const char *sss[3] = { "sheet", "helix", "coil" };
478 int ****his_aa_ss = NULL;
479 int ***his_aa, **his_aa1, *histmp;
480 int i, j, k, m, n, nn, Dih, nres, hindex, angle;
481 gmx_bool bBfac, bOccup;
482 char hisfile[256], hhisfile[256], sshisfile[256], title[256], *ss_str = NULL;
484 const char *residue_name;
487 rt_size = gmx_residuetype_get_size(rt);
490 fp = gmx_ffopen(ssdump, "r");
491 if (1 != fscanf(fp, "%d", &nres))
493 gmx_fatal(FARGS, "Error reading from file %s", ssdump);
496 snew(ss_str, nres+1);
497 if (1 != fscanf(fp, "%s", ss_str))
499 gmx_fatal(FARGS, "Error reading from file %s", ssdump);
503 /* Four dimensional array... Very cool */
505 for (i = 0; (i < 3); i++)
507 snew(his_aa_ss[i], rt_size+1);
508 for (j = 0; (j <= rt_size); j++)
510 snew(his_aa_ss[i][j], edMax);
511 for (Dih = 0; (Dih < edMax); Dih++)
513 snew(his_aa_ss[i][j][Dih], nbin+1);
519 for (Dih = 0; (Dih < edMax); Dih++)
521 snew(his_aa[Dih], rt_size+1);
522 for (i = 0; (i <= rt_size); i++)
524 snew(his_aa[Dih][i], nbin+1);
531 for (i = 0; (i < nlist); i++)
539 for (Dih = 0; (Dih < NONCHI+maxchi); Dih++)
541 for (i = 0; (i < nlist); i++)
543 if (((Dih < edOmega) ) ||
544 ((Dih == edOmega) && (has_dihedral(edOmega, &(dlist[i])))) ||
545 ((Dih > edOmega) && (dlist[i].atm.Cn[Dih-NONCHI+3] != -1)))
547 make_histo(log, nf, dih[j], nbin, histmp, -M_PI, M_PI);
551 /* Assume there is only one structure, the first.
552 * Compute index in histogram.
554 /* Check the atoms to see whether their B-factors are low enough
555 * Check atoms to see their occupancy is 1.
557 bBfac = bOccup = TRUE;
558 for (nn = 0; (nn < 4); nn++, n++)
560 bBfac = bBfac && (atoms->pdbinfo[index[n]].bfac <= bfac_max);
561 bOccup = bOccup && (atoms->pdbinfo[index[n]].occup == 1);
563 if (bOccup && ((bfac_max <= 0) || ((bfac_max > 0) && bBfac)))
565 hindex = ((dih[j][0]+M_PI)*nbin)/(2*M_PI);
566 range_check(hindex, 0, nbin);
568 /* Assign dihedral to either of the structure determined
571 switch (ss_str[dlist[i].resnr])
574 his_aa_ss[0][dlist[i].index][Dih][hindex]++;
577 his_aa_ss[1][dlist[i].index][Dih][hindex]++;
580 his_aa_ss[2][dlist[i].index][Dih][hindex]++;
586 fprintf(debug, "Res. %d has imcomplete occupancy or bfacs > %g\n",
587 dlist[i].resnr, bfac_max);
598 calc_distribution_props(nbin, histmp, -M_PI, NKKKPHI, kkkphi, &S2);
600 for (m = 0; (m < NKKKPHI); m++)
602 Jc[i][m] = kkkphi[m].Jc;
603 Jcsig[i][m] = kkkphi[m].Jcsig;
607 calc_distribution_props(nbin, histmp, -M_PI, NKKKPSI, kkkpsi, &S2);
609 for (m = 0; (m < NKKKPSI); m++)
611 Jc[i][NKKKPHI+m] = kkkpsi[m].Jc;
612 Jcsig[i][NKKKPHI+m] = kkkpsi[m].Jcsig;
616 calc_distribution_props(nbin, histmp, -M_PI, NKKKCHI, kkkchi1, &S2);
617 for (m = 0; (m < NKKKCHI); m++)
619 Jc[i][NKKKPHI+NKKKPSI+m] = kkkchi1[m].Jc;
620 Jcsig[i][NKKKPHI+NKKKPSI+m] = kkkchi1[m].Jcsig;
623 default: /* covers edOmega and higher Chis than Chi1 */
624 calc_distribution_props(nbin, histmp, -M_PI, 0, NULL, &S2);
627 dlist[i].S2[Dih] = S2;
629 /* Sum distribution per amino acid type as well */
630 for (k = 0; (k < nbin); k++)
632 his_aa[Dih][dlist[i].index][k] += histmp[k];
637 else /* dihed not defined */
639 dlist[i].S2[Dih] = 0.0;
645 /* Print out Jcouplings */
646 fprintf(log, "\n *** J-Couplings from simulation (plus std. dev.) ***\n\n");
647 fprintf(log, "Residue ");
648 for (i = 0; (i < NKKKPHI); i++)
650 fprintf(log, "%7s SD", kkkphi[i].name);
652 for (i = 0; (i < NKKKPSI); i++)
654 fprintf(log, "%7s SD", kkkpsi[i].name);
656 for (i = 0; (i < NKKKCHI); i++)
658 fprintf(log, "%7s SD", kkkchi1[i].name);
661 for (i = 0; (i < NJC+1); i++)
663 fprintf(log, "------------");
666 for (i = 0; (i < nlist); i++)
668 fprintf(log, "%-10s", dlist[i].name);
669 for (j = 0; (j < NJC); j++)
671 fprintf(log, " %5.2f %4.2f", Jc[i][j], Jcsig[i][j]);
677 /* and to -jc file... */
680 fp = xvgropen(fn, "\\S3\\NJ-Couplings from Karplus Equation", "Residue",
683 for (i = 0; (i < NKKKPHI); i++)
685 leg[i] = strdup(kkkphi[i].name);
687 for (i = 0; (i < NKKKPSI); i++)
689 leg[i+NKKKPHI] = strdup(kkkpsi[i].name);
691 for (i = 0; (i < NKKKCHI); i++)
693 leg[i+NKKKPHI+NKKKPSI] = strdup(kkkchi1[i].name);
695 xvgr_legend(fp, NJC, (const char**)leg, oenv);
696 fprintf(fp, "%5s ", "#Res.");
697 for (i = 0; (i < NJC); i++)
699 fprintf(fp, "%10s ", leg[i]);
702 for (i = 0; (i < nlist); i++)
704 fprintf(fp, "%5d ", dlist[i].resnr);
705 for (j = 0; (j < NJC); j++)
707 fprintf(fp, " %8.3f", Jc[i][j]);
712 for (i = 0; (i < NJC); i++)
717 /* finished -jc stuff */
719 snew(normhisto, nbin);
720 for (i = 0; (i < rt_size); i++)
722 for (Dih = 0; (Dih < edMax); Dih++)
724 /* First check whether something is in there */
725 for (j = 0; (j < nbin); j++)
727 if (his_aa[Dih][i][j] != 0)
733 ((bPhi && (Dih == edPhi)) ||
734 (bPsi && (Dih == edPsi)) ||
735 (bOmega && (Dih == edOmega)) ||
736 (bChi && (Dih >= edChi1))))
740 normalize_histo(nbin, his_aa[Dih][i], (360.0/nbin), normhisto);
743 residue_name = gmx_residuetype_get_name(rt, i);
747 sprintf(hisfile, "histo-phi%s", residue_name);
748 sprintf(title, "\\xf\\f{} Distribution for %s", residue_name);
751 sprintf(hisfile, "histo-psi%s", residue_name);
752 sprintf(title, "\\xy\\f{} Distribution for %s", residue_name);
755 sprintf(hisfile, "histo-omega%s", residue_name);
756 sprintf(title, "\\xw\\f{} Distribution for %s", residue_name);
759 sprintf(hisfile, "histo-chi%d%s", Dih-NONCHI+1, residue_name);
760 sprintf(title, "\\xc\\f{}\\s%d\\N Distribution for %s",
761 Dih-NONCHI+1, residue_name);
763 strcpy(hhisfile, hisfile);
764 strcat(hhisfile, ".xvg");
765 fp = xvgropen(hhisfile, title, "Degrees", "", oenv);
766 fprintf(fp, "@ with g0\n");
767 xvgr_world(fp, -180, 0, 180, 0.1, oenv);
768 fprintf(fp, "# this effort to set graph size fails unless you run with -autoscale none or -autoscale y flags\n");
769 fprintf(fp, "@ xaxis tick on\n");
770 fprintf(fp, "@ xaxis tick major 90\n");
771 fprintf(fp, "@ xaxis tick minor 30\n");
772 fprintf(fp, "@ xaxis ticklabel prec 0\n");
773 fprintf(fp, "@ yaxis tick off\n");
774 fprintf(fp, "@ yaxis ticklabel off\n");
775 fprintf(fp, "@ type xy\n");
778 for (k = 0; (k < 3); k++)
780 sprintf(sshisfile, "%s-%s.xvg", hisfile, sss[k]);
781 ssfp[k] = gmx_ffopen(sshisfile, "w");
784 for (j = 0; (j < nbin); j++)
786 angle = -180 + (360/nbin)*j;
789 fprintf(fp, "%5d %10g\n", angle, normhisto[j]);
793 fprintf(fp, "%5d %10d\n", angle, his_aa[Dih][i][j]);
797 for (k = 0; (k < 3); k++)
799 fprintf(ssfp[k], "%5d %10d\n", angle,
800 his_aa_ss[k][i][Dih][j]);
808 for (k = 0; (k < 3); k++)
810 fprintf(ssfp[k], "&\n");
811 gmx_ffclose(ssfp[k]);
821 /* Four dimensional array... Very cool */
822 for (i = 0; (i < 3); i++)
824 for (j = 0; (j <= rt_size); j++)
826 for (Dih = 0; (Dih < edMax); Dih++)
828 sfree(his_aa_ss[i][j][Dih]);
830 sfree(his_aa_ss[i][j]);
839 static FILE *rama_file(const char *fn, const char *title, const char *xaxis,
840 const char *yaxis, const output_env_t oenv)
844 fp = xvgropen(fn, title, xaxis, yaxis, oenv);
845 fprintf(fp, "@ with g0\n");
846 xvgr_world(fp, -180, -180, 180, 180, oenv);
847 fprintf(fp, "@ xaxis tick on\n");
848 fprintf(fp, "@ xaxis tick major 90\n");
849 fprintf(fp, "@ xaxis tick minor 30\n");
850 fprintf(fp, "@ xaxis ticklabel prec 0\n");
851 fprintf(fp, "@ yaxis tick on\n");
852 fprintf(fp, "@ yaxis tick major 90\n");
853 fprintf(fp, "@ yaxis tick minor 30\n");
854 fprintf(fp, "@ yaxis ticklabel prec 0\n");
855 fprintf(fp, "@ s0 type xy\n");
856 fprintf(fp, "@ s0 symbol 2\n");
857 fprintf(fp, "@ s0 symbol size 0.410000\n");
858 fprintf(fp, "@ s0 symbol fill 1\n");
859 fprintf(fp, "@ s0 symbol color 1\n");
860 fprintf(fp, "@ s0 symbol linewidth 1\n");
861 fprintf(fp, "@ s0 symbol linestyle 1\n");
862 fprintf(fp, "@ s0 symbol center false\n");
863 fprintf(fp, "@ s0 symbol char 0\n");
864 fprintf(fp, "@ s0 skip 0\n");
865 fprintf(fp, "@ s0 linestyle 0\n");
866 fprintf(fp, "@ s0 linewidth 1\n");
867 fprintf(fp, "@ type xy\n");
872 static void do_rama(int nf, int nlist, t_dlist dlist[], real **dih,
873 gmx_bool bViol, gmx_bool bRamOmega, const output_env_t oenv)
875 FILE *fp, *gp = NULL;
878 int i, j, k, Xi1, Xi2, Phi, Psi, Om = 0, nlevels;
880 real **mat = NULL, phi, psi, omega, axis[NMAT], lo, hi;
881 t_rgb rlo = { 1.0, 0.0, 0.0 };
882 t_rgb rmid = { 1.0, 1.0, 1.0 };
883 t_rgb rhi = { 0.0, 0.0, 1.0 };
885 for (i = 0; (i < nlist); i++)
887 if ((has_dihedral(edPhi, &(dlist[i]))) &&
888 (has_dihedral(edPsi, &(dlist[i]))))
890 sprintf(fn, "ramaPhiPsi%s.xvg", dlist[i].name);
891 fp = rama_file(fn, "Ramachandran Plot",
892 "\\8f\\4 (deg)", "\\8y\\4 (deg)", oenv);
893 bOm = bRamOmega && has_dihedral(edOmega, &(dlist[i]));
896 Om = dlist[i].j0[edOmega];
898 for (j = 0; (j < NMAT); j++)
901 axis[j] = -180+(360*j)/NMAT;
906 sprintf(fn, "violPhiPsi%s.xvg", dlist[i].name);
907 gp = gmx_ffopen(fn, "w");
909 Phi = dlist[i].j0[edPhi];
910 Psi = dlist[i].j0[edPsi];
911 for (j = 0; (j < nf); j++)
913 phi = RAD2DEG*dih[Phi][j];
914 psi = RAD2DEG*dih[Psi][j];
915 fprintf(fp, "%10g %10g\n", phi, psi);
918 fprintf(gp, "%d\n", !bAllowed(dih[Phi][j], RAD2DEG*dih[Psi][j]));
922 omega = RAD2DEG*dih[Om][j];
923 mat[(int)((phi*NMAT)/360)+NMAT/2][(int)((psi*NMAT)/360)+NMAT/2]
934 sprintf(fn, "ramomega%s.xpm", dlist[i].name);
935 fp = gmx_ffopen(fn, "w");
937 for (j = 0; (j < NMAT); j++)
939 for (k = 0; (k < NMAT); k++)
942 lo = min(mat[j][k], lo);
943 hi = max(mat[j][k], hi);
947 if (fabs(lo) > fabs(hi))
956 for (j = 0; (j < NMAT); j++)
958 for (k = 0; (k < NMAT); k++)
966 write_xpm3(fp, 0, "Omega/Ramachandran Plot", "Deg", "Phi", "Psi",
967 NMAT, NMAT, axis, axis, mat, lo, 180.0, hi, rlo, rmid, rhi, &nlevels);
969 for (j = 0; (j < NMAT); j++)
976 if ((has_dihedral(edChi1, &(dlist[i]))) &&
977 (has_dihedral(edChi2, &(dlist[i]))))
979 sprintf(fn, "ramaX1X2%s.xvg", dlist[i].name);
980 fp = rama_file(fn, "\\8c\\4\\s1\\N-\\8c\\4\\s2\\N Ramachandran Plot",
981 "\\8c\\4\\s1\\N (deg)", "\\8c\\4\\s2\\N (deg)", oenv);
982 Xi1 = dlist[i].j0[edChi1];
983 Xi2 = dlist[i].j0[edChi2];
984 for (j = 0; (j < nf); j++)
986 fprintf(fp, "%10g %10g\n", RAD2DEG*dih[Xi1][j], RAD2DEG*dih[Xi2][j]);
992 fprintf(stderr, "No chi1 & chi2 angle for %s\n", dlist[i].name);
998 static void print_transitions(const char *fn, int maxchi, int nlist,
999 t_dlist dlist[], real dt,
1000 const output_env_t oenv)
1002 /* based on order_params below */
1007 /* must correspond with enum in pp2shift.h:38 */
1009 #define NLEG asize(leg)
1011 leg[0] = strdup("Phi");
1012 leg[1] = strdup("Psi");
1013 leg[2] = strdup("Omega");
1014 leg[3] = strdup("Chi1");
1015 leg[4] = strdup("Chi2");
1016 leg[5] = strdup("Chi3");
1017 leg[6] = strdup("Chi4");
1018 leg[7] = strdup("Chi5");
1019 leg[8] = strdup("Chi6");
1021 /* Print order parameters */
1022 fp = xvgropen(fn, "Dihedral Rotamer Transitions", "Residue", "Transitions/ns",
1024 xvgr_legend(fp, NONCHI+maxchi, (const char**)leg, oenv);
1026 for (Dih = 0; (Dih < edMax); Dih++)
1031 fprintf(fp, "%5s ", "#Res.");
1032 fprintf(fp, "%10s %10s %10s ", leg[edPhi], leg[edPsi], leg[edOmega]);
1033 for (Xi = 0; Xi < maxchi; Xi++)
1035 fprintf(fp, "%10s ", leg[NONCHI+Xi]);
1039 for (i = 0; (i < nlist); i++)
1041 fprintf(fp, "%5d ", dlist[i].resnr);
1042 for (Dih = 0; (Dih < NONCHI+maxchi); Dih++)
1044 fprintf(fp, "%10.3f ", dlist[i].ntr[Dih]/dt);
1046 /* fprintf(fp,"%12s\n",dlist[i].name); this confuses xmgrace */
1052 static void order_params(FILE *log,
1053 const char *fn, int maxchi, int nlist, t_dlist dlist[],
1054 const char *pdbfn, real bfac_init,
1055 t_atoms *atoms, rvec x[], int ePBC, matrix box,
1056 gmx_bool bPhi, gmx_bool bPsi, gmx_bool bChi, const output_env_t oenv)
1064 /* except for S2Min/Max, must correspond with enum in pp2shift.h:38 */
1065 const char *const_leg[2+edMax] = {
1066 "S2Min", "S2Max", "Phi", "Psi", "Omega",
1067 "Chi1", "Chi2", "Chi3", "Chi4", "Chi5",
1070 #define NLEG asize(leg)
1074 for (i = 0; i < NLEG; i++)
1076 leg[i] = strdup(const_leg[i]);
1079 /* Print order parameters */
1080 fp = xvgropen(fn, "Dihedral Order Parameters", "Residue", "S2", oenv);
1081 xvgr_legend(fp, 2+NONCHI+maxchi, const_leg, oenv);
1083 for (Dih = 0; (Dih < edMax); Dih++)
1088 fprintf(fp, "%5s ", "#Res.");
1089 fprintf(fp, "%10s %10s ", leg[0], leg[1]);
1090 fprintf(fp, "%10s %10s %10s ", leg[2+edPhi], leg[2+edPsi], leg[2+edOmega]);
1091 for (Xi = 0; Xi < maxchi; Xi++)
1093 fprintf(fp, "%10s ", leg[2+NONCHI+Xi]);
1097 for (i = 0; (i < nlist); i++)
1101 for (Dih = 0; (Dih < NONCHI+maxchi); Dih++)
1103 if (dlist[i].S2[Dih] != 0)
1105 if (dlist[i].S2[Dih] > S2Max)
1107 S2Max = dlist[i].S2[Dih];
1109 if (dlist[i].S2[Dih] < S2Min)
1111 S2Min = dlist[i].S2[Dih];
1114 if (dlist[i].S2[Dih] > 0.8)
1119 fprintf(fp, "%5d ", dlist[i].resnr);
1120 fprintf(fp, "%10.3f %10.3f ", S2Min, S2Max);
1121 for (Dih = 0; (Dih < NONCHI+maxchi); Dih++)
1123 fprintf(fp, "%10.3f ", dlist[i].S2[Dih]);
1126 /* fprintf(fp,"%12s\n",dlist[i].name); this confuses xmgrace */
1134 if (NULL == atoms->pdbinfo)
1136 snew(atoms->pdbinfo, atoms->nr);
1138 for (i = 0; (i < atoms->nr); i++)
1140 atoms->pdbinfo[i].bfac = bfac_init;
1143 for (i = 0; (i < nlist); i++)
1145 atoms->pdbinfo[dlist[i].atm.N].bfac = -dlist[i].S2[0]; /* Phi */
1146 atoms->pdbinfo[dlist[i].atm.H].bfac = -dlist[i].S2[0]; /* Phi */
1147 atoms->pdbinfo[dlist[i].atm.C].bfac = -dlist[i].S2[1]; /* Psi */
1148 atoms->pdbinfo[dlist[i].atm.O].bfac = -dlist[i].S2[1]; /* Psi */
1149 for (Xi = 0; (Xi < maxchi); Xi++) /* Chi's */
1151 if (dlist[i].atm.Cn[Xi+3] != -1)
1153 atoms->pdbinfo[dlist[i].atm.Cn[Xi+1]].bfac = -dlist[i].S2[NONCHI+Xi];
1158 fp = gmx_ffopen(pdbfn, "w");
1159 fprintf(fp, "REMARK generated by g_chi\n");
1160 fprintf(fp, "REMARK "
1161 "B-factor field contains negative of dihedral order parameters\n");
1162 write_pdbfile(fp, NULL, atoms, x, ePBC, box, ' ', 0, NULL, TRUE);
1163 x0 = y0 = z0 = 1000.0;
1164 for (i = 0; (i < atoms->nr); i++)
1166 x0 = min(x0, x[i][XX]);
1167 y0 = min(y0, x[i][YY]);
1168 z0 = min(z0, x[i][ZZ]);
1170 x0 *= 10.0; /* nm -> angstrom */
1171 y0 *= 10.0; /* nm -> angstrom */
1172 z0 *= 10.0; /* nm -> angstrom */
1173 sprintf(buf, "%s%%6.f%%6.2f\n", get_pdbformat());
1174 for (i = 0; (i < 10); i++)
1176 fprintf(fp, buf, "ATOM ", atoms->nr+1+i, "CA", "LEG", ' ',
1177 atoms->nres+1, ' ', x0, y0, z0+(1.2*i), 0.0, -0.1*i);
1182 fprintf(log, "Dihedrals with S2 > 0.8\n");
1183 fprintf(log, "Dihedral: ");
1186 fprintf(log, " Phi ");
1190 fprintf(log, " Psi ");
1194 for (Xi = 0; (Xi < maxchi); Xi++)
1196 fprintf(log, " %s ", leg[2+NONCHI+Xi]);
1199 fprintf(log, "\nNumber: ");
1202 fprintf(log, "%4d ", nh[0]);
1206 fprintf(log, "%4d ", nh[1]);
1210 for (Xi = 0; (Xi < maxchi); Xi++)
1212 fprintf(log, "%4d ", nh[NONCHI+Xi]);
1217 for (i = 0; i < NLEG; i++)
1224 int gmx_chi(int argc, char *argv[])
1226 const char *desc[] = {
1227 "[THISMODULE] computes [GRK]phi[grk], [GRK]psi[grk], [GRK]omega[grk],",
1228 "and [GRK]chi[grk] dihedrals for all your",
1229 "amino acid backbone and sidechains.",
1230 "It can compute dihedral angle as a function of time, and as",
1231 "histogram distributions.",
1232 "The distributions [TT](histo-(dihedral)(RESIDUE).xvg[tt]) are cumulative over all residues of each type.[PAR]",
1233 "If option [TT]-corr[tt] is given, the program will",
1234 "calculate dihedral autocorrelation functions. The function used",
1235 "is C(t) = [CHEVRON][COS][GRK]chi[grk]([GRK]tau[grk])[cos] [COS][GRK]chi[grk]([GRK]tau[grk]+t)[cos][chevron]. The use of cosines",
1236 "rather than angles themselves, resolves the problem of periodicity.",
1237 "(Van der Spoel & Berendsen (1997), Biophys. J. 72, 2032-2041).",
1238 "Separate files for each dihedral of each residue",
1239 "[TT](corr(dihedral)(RESIDUE)(nresnr).xvg[tt]) are output, as well as a",
1240 "file containing the information for all residues (argument of [TT]-corr[tt]).[PAR]",
1241 "With option [TT]-all[tt], the angles themselves as a function of time for",
1242 "each residue are printed to separate files [TT](dihedral)(RESIDUE)(nresnr).xvg[tt].",
1243 "These can be in radians or degrees.[PAR]",
1244 "A log file (argument [TT]-g[tt]) is also written. This contains [BR]",
1245 "(a) information about the number of residues of each type.[BR]",
1246 "(b) The NMR ^3J coupling constants from the Karplus equation.[BR]",
1247 "(c) a table for each residue of the number of transitions between ",
1248 "rotamers per nanosecond, and the order parameter S^2 of each dihedral.[BR]",
1249 "(d) a table for each residue of the rotamer occupancy.[PAR]",
1250 "All rotamers are taken as 3-fold, except for [GRK]omega[grk] and [GRK]chi[grk] dihedrals",
1251 "to planar groups (i.e. [GRK]chi[grk][SUB]2[sub] of aromatics, Asp and Asn; [GRK]chi[grk][SUB]3[sub] of Glu",
1252 "and Gln; and [GRK]chi[grk][SUB]4[sub] of Arg), which are 2-fold. \"rotamer 0\" means ",
1253 "that the dihedral was not in the core region of each rotamer. ",
1254 "The width of the core region can be set with [TT]-core_rotamer[tt][PAR]",
1256 "The S^2 order parameters are also output to an [TT].xvg[tt] file",
1257 "(argument [TT]-o[tt] ) and optionally as a [TT].pdb[tt] file with",
1258 "the S^2 values as B-factor (argument [TT]-p[tt]). ",
1259 "The total number of rotamer transitions per timestep",
1260 "(argument [TT]-ot[tt]), the number of transitions per rotamer",
1261 "(argument [TT]-rt[tt]), and the ^3J couplings (argument [TT]-jc[tt]), ",
1262 "can also be written to [TT].xvg[tt] files. Note that the analysis",
1263 "of rotamer transitions assumes that the supplied trajectory frames",
1264 "are equally spaced in time.[PAR]",
1266 "If [TT]-chi_prod[tt] is set (and [TT]-maxchi[tt] > 0), cumulative rotamers, e.g.",
1267 "1+9([GRK]chi[grk][SUB]1[sub]-1)+3([GRK]chi[grk][SUB]2[sub]-1)+([GRK]chi[grk][SUB]3[sub]-1) (if the residue has three 3-fold ",
1268 "dihedrals and [TT]-maxchi[tt] >= 3)",
1269 "are calculated. As before, if any dihedral is not in the core region,",
1270 "the rotamer is taken to be 0. The occupancies of these cumulative ",
1271 "rotamers (starting with rotamer 0) are written to the file",
1272 "that is the argument of [TT]-cp[tt], and if the [TT]-all[tt] flag",
1273 "is given, the rotamers as functions of time",
1274 "are written to [TT]chiproduct(RESIDUE)(nresnr).xvg[tt] ",
1275 "and their occupancies to [TT]histo-chiproduct(RESIDUE)(nresnr).xvg[tt].[PAR]",
1277 "The option [TT]-r[tt] generates a contour plot of the average [GRK]omega[grk] angle",
1278 "as a function of the [GRK]phi[grk] and [GRK]psi[grk] angles, that is, in a Ramachandran plot",
1279 "the average [GRK]omega[grk] angle is plotted using color coding.",
1283 const char *bugs[] = {
1284 "Produces MANY output files (up to about 4 times the number of residues in the protein, twice that if autocorrelation functions are calculated). Typically several hundred files are output.",
1285 "[GRK]phi[grk] and [GRK]psi[grk] dihedrals are calculated in a "
1286 "non-standard way, using H-N-CA-C for [GRK]phi[grk] instead of "
1287 "C(-)-N-CA-C, and N-CA-C-O for [GRK]psi[grk] instead of N-CA-C-N(+). "
1288 "This causes (usually small) discrepancies with the output of other "
1289 "tools like [gmx-rama].",
1290 "[TT]-r0[tt] option does not work properly",
1291 "Rotamers with multiplicity 2 are printed in [TT]chi.log[tt] as if they had multiplicity 3, with the 3rd (g(+)) always having probability 0"
1295 static int r0 = 1, ndeg = 1, maxchi = 2;
1296 static gmx_bool bAll = FALSE;
1297 static gmx_bool bPhi = FALSE, bPsi = FALSE, bOmega = FALSE;
1298 static real bfac_init = -1.0, bfac_max = 0;
1299 static const char *maxchistr[] = { NULL, "0", "1", "2", "3", "4", "5", "6", NULL };
1300 static gmx_bool bRama = FALSE, bShift = FALSE, bViol = FALSE, bRamOmega = FALSE;
1301 static gmx_bool bNormHisto = TRUE, bChiProduct = FALSE, bHChi = FALSE, bRAD = FALSE, bPBC = TRUE;
1302 static real core_frac = 0.5;
1304 { "-r0", FALSE, etINT, {&r0},
1305 "starting residue" },
1306 { "-phi", FALSE, etBOOL, {&bPhi},
1307 "Output for [GRK]phi[grk] dihedral angles" },
1308 { "-psi", FALSE, etBOOL, {&bPsi},
1309 "Output for [GRK]psi[grk] dihedral angles" },
1310 { "-omega", FALSE, etBOOL, {&bOmega},
1311 "Output for [GRK]omega[grk] dihedrals (peptide bonds)" },
1312 { "-rama", FALSE, etBOOL, {&bRama},
1313 "Generate [GRK]phi[grk]/[GRK]psi[grk] and [GRK]chi[grk][SUB]1[sub]/[GRK]chi[grk][SUB]2[sub] Ramachandran plots" },
1314 { "-viol", FALSE, etBOOL, {&bViol},
1315 "Write a file that gives 0 or 1 for violated Ramachandran angles" },
1316 { "-periodic", FALSE, etBOOL, {&bPBC},
1317 "Print dihedral angles modulo 360 degrees" },
1318 { "-all", FALSE, etBOOL, {&bAll},
1319 "Output separate files for every dihedral." },
1320 { "-rad", FALSE, etBOOL, {&bRAD},
1321 "in angle vs time files, use radians rather than degrees."},
1322 { "-shift", FALSE, etBOOL, {&bShift},
1323 "Compute chemical shifts from [GRK]phi[grk]/[GRK]psi[grk] angles" },
1324 { "-binwidth", FALSE, etINT, {&ndeg},
1325 "bin width for histograms (degrees)" },
1326 { "-core_rotamer", FALSE, etREAL, {&core_frac},
1327 "only the central [TT]-core_rotamer[tt]*(360/multiplicity) belongs to each rotamer (the rest is assigned to rotamer 0)" },
1328 { "-maxchi", FALSE, etENUM, {maxchistr},
1329 "calculate first ndih [GRK]chi[grk] dihedrals" },
1330 { "-normhisto", FALSE, etBOOL, {&bNormHisto},
1331 "Normalize histograms" },
1332 { "-ramomega", FALSE, etBOOL, {&bRamOmega},
1333 "compute average omega as a function of [GRK]phi[grk]/[GRK]psi[grk] and plot it in an [TT].xpm[tt] plot" },
1334 { "-bfact", FALSE, etREAL, {&bfac_init},
1335 "B-factor value for [TT].pdb[tt] file for atoms with no calculated dihedral order parameter"},
1336 { "-chi_prod", FALSE, etBOOL, {&bChiProduct},
1337 "compute a single cumulative rotamer for each residue"},
1338 { "-HChi", FALSE, etBOOL, {&bHChi},
1339 "Include dihedrals to sidechain hydrogens"},
1340 { "-bmax", FALSE, etREAL, {&bfac_max},
1341 "Maximum B-factor on any of the atoms that make up a dihedral, for the dihedral angle to be considere in the statistics. Applies to database work where a number of X-Ray structures is analyzed. [TT]-bmax[tt] <= 0 means no limit." }
1345 int natoms, nlist, idum, nbin;
1350 char title[256], grpname[256];
1352 gmx_bool bChi, bCorr, bSSHisto;
1353 gmx_bool bDo_rt, bDo_oh, bDo_ot, bDo_jc;
1354 real dt = 0, traj_t_ns;
1356 gmx_residuetype_t rt;
1358 atom_id isize, *index;
1359 int ndih, nactdih, nf;
1360 real **dih, *trans_frac, *aver_angle, *time;
1361 int i, j, **chi_lookup, *multiplicity;
1364 { efSTX, "-s", NULL, ffREAD },
1365 { efTRX, "-f", NULL, ffREAD },
1366 { efXVG, "-o", "order", ffWRITE },
1367 { efPDB, "-p", "order", ffOPTWR },
1368 { efDAT, "-ss", "ssdump", ffOPTRD },
1369 { efXVG, "-jc", "Jcoupling", ffWRITE },
1370 { efXVG, "-corr", "dihcorr", ffOPTWR },
1371 { efLOG, "-g", "chi", ffWRITE },
1372 /* add two more arguments copying from g_angle */
1373 { efXVG, "-ot", "dihtrans", ffOPTWR },
1374 { efXVG, "-oh", "trhisto", ffOPTWR },
1375 { efXVG, "-rt", "restrans", ffOPTWR },
1376 { efXVG, "-cp", "chiprodhisto", ffOPTWR }
1378 #define NFILE asize(fnm)
1383 ppa = add_acf_pargs(&npargs, pa);
1384 if (!parse_common_args(&argc, argv, PCA_CAN_VIEW | PCA_CAN_TIME | PCA_BE_NICE,
1385 NFILE, fnm, npargs, ppa, asize(desc), desc, asize(bugs), bugs,
1391 /* Handle result from enumerated type */
1392 sscanf(maxchistr[0], "%d", &maxchi);
1393 bChi = (maxchi > 0);
1395 log = gmx_ffopen(ftp2fn(efLOG, NFILE, fnm), "w");
1404 /* set some options */
1405 bDo_rt = (opt2bSet("-rt", NFILE, fnm));
1406 bDo_oh = (opt2bSet("-oh", NFILE, fnm));
1407 bDo_ot = (opt2bSet("-ot", NFILE, fnm));
1408 bDo_jc = (opt2bSet("-jc", NFILE, fnm));
1409 bCorr = (opt2bSet("-corr", NFILE, fnm));
1412 fprintf(stderr, "Will calculate autocorrelation\n");
1415 if (core_frac > 1.0)
1417 fprintf(stderr, "core_rotamer fraction > 1.0 ; will use 1.0\n");
1420 if (core_frac < 0.0)
1422 fprintf(stderr, "core_rotamer fraction < 0.0 ; will use 0.0\n");
1426 if (maxchi > MAXCHI)
1429 "Will only calculate first %d Chi dihedrals in stead of %d.\n",
1433 bSSHisto = ftp2bSet(efDAT, NFILE, fnm);
1436 /* Find the chi angles using atoms struct and a list of amino acids */
1437 get_stx_coordnum(ftp2fn(efSTX, NFILE, fnm), &natoms);
1438 init_t_atoms(&atoms, natoms, TRUE);
1440 read_stx_conf(ftp2fn(efSTX, NFILE, fnm), title, &atoms, x, NULL, &ePBC, box);
1441 fprintf(log, "Title: %s\n", title);
1443 gmx_residuetype_init(&rt);
1444 dlist = mk_dlist(log, &atoms, &nlist, bPhi, bPsi, bChi, bHChi, maxchi, r0, rt);
1445 fprintf(stderr, "%d residues with dihedrals found\n", nlist);
1449 gmx_fatal(FARGS, "No dihedrals in your structure!\n");
1452 /* Make a linear index for reading all. */
1453 index = make_chi_ind(nlist, dlist, &ndih);
1455 fprintf(stderr, "%d dihedrals found\n", ndih);
1459 /* COMPUTE ALL DIHEDRALS! */
1460 read_ang_dih(ftp2fn(efTRX, NFILE, fnm), FALSE, TRUE, FALSE, bPBC, 1, &idum,
1461 &nf, &time, isize, index, &trans_frac, &aver_angle, dih, oenv);
1463 dt = (time[nf-1]-time[0])/(nf-1); /* might want this for corr or n. transit*/
1468 gmx_fatal(FARGS, "Need at least 2 frames for correlation");
1472 /* put angles in -M_PI to M_PI ! and correct phase factor for phi and psi
1473 * pass nactdih instead of ndih to low_ana_dih_trans and get_chi_product_traj
1474 * to prevent accessing off end of arrays when maxchi < 5 or 6. */
1475 nactdih = reset_em_all(nlist, dlist, nf, dih, maxchi);
1479 dump_em_all(nlist, dlist, nf, time, dih, maxchi, bPhi, bPsi, bChi, bOmega, bRAD, oenv);
1482 /* Histogramming & J coupling constants & calc of S2 order params */
1483 histogramming(log, nbin, rt, nf, maxchi, dih, nlist, dlist, index,
1484 bPhi, bPsi, bOmega, bChi,
1485 bNormHisto, bSSHisto, ftp2fn(efDAT, NFILE, fnm), bfac_max, &atoms,
1486 bDo_jc, opt2fn("-jc", NFILE, fnm), oenv);
1490 * added multiplicity */
1492 snew(multiplicity, ndih);
1493 mk_multiplicity_lookup(multiplicity, maxchi, nlist, dlist, ndih);
1495 strcpy(grpname, "All residues, ");
1498 strcat(grpname, "Phi ");
1502 strcat(grpname, "Psi ");
1506 strcat(grpname, "Omega ");
1510 strcat(grpname, "Chi 1-");
1511 sprintf(grpname + strlen(grpname), "%i", maxchi);
1515 low_ana_dih_trans(bDo_ot, opt2fn("-ot", NFILE, fnm),
1516 bDo_oh, opt2fn("-oh", NFILE, fnm), maxchi,
1517 dih, nlist, dlist, nf, nactdih, grpname, multiplicity,
1518 time, FALSE, core_frac, oenv);
1520 /* Order parameters */
1521 order_params(log, opt2fn("-o", NFILE, fnm), maxchi, nlist, dlist,
1522 ftp2fn_null(efPDB, NFILE, fnm), bfac_init,
1523 &atoms, x, ePBC, box, bPhi, bPsi, bChi, oenv);
1525 /* Print ramachandran maps! */
1528 do_rama(nf, nlist, dlist, dih, bViol, bRamOmega, oenv);
1533 do_pp2shifts(log, nf, nlist, dlist, dih);
1536 /* rprint S^2, transitions, and rotamer occupancies to log */
1537 traj_t_ns = 0.001 * (time[nf-1]-time[0]);
1538 pr_dlist(log, nlist, dlist, traj_t_ns, edPrintST, bPhi, bPsi, bChi, bOmega, maxchi);
1539 pr_dlist(log, nlist, dlist, traj_t_ns, edPrintRO, bPhi, bPsi, bChi, bOmega, maxchi);
1541 /* transitions to xvg */
1544 print_transitions(opt2fn("-rt", NFILE, fnm), maxchi, nlist, dlist, traj_t_ns, oenv);
1547 /* chi_product trajectories (ie one "rotamer number" for each residue) */
1548 if (bChiProduct && bChi)
1550 snew(chi_lookup, nlist);
1551 for (i = 0; i < nlist; i++)
1553 snew(chi_lookup[i], maxchi);
1555 mk_chi_lookup(chi_lookup, maxchi, nlist, dlist);
1557 get_chi_product_traj(dih, nf, nactdih,
1558 maxchi, dlist, time, chi_lookup, multiplicity,
1559 FALSE, bNormHisto, core_frac, bAll,
1560 opt2fn("-cp", NFILE, fnm), oenv);
1562 for (i = 0; i < nlist; i++)
1564 sfree(chi_lookup[i]);
1568 /* Correlation comes last because it messes up the angles */
1571 do_dihcorr(opt2fn("-corr", NFILE, fnm), nf, ndih, dih, dt, nlist, dlist, time,
1572 maxchi, bPhi, bPsi, bChi, bOmega, oenv);
1576 do_view(oenv, opt2fn("-o", NFILE, fnm), "-nxy");
1577 do_view(oenv, opt2fn("-jc", NFILE, fnm), "-nxy");
1580 do_view(oenv, opt2fn("-corr", NFILE, fnm), "-nxy");
1583 gmx_residuetype_destroy(rt);