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44 #include "gromacs/math/utilities.h"
47 #include "gromacs/fileio/gmxfio.h"
51 #include "gromacs/fileio/confio.h"
53 #include "gromacs/commandline/pargs.h"
56 #include "gromacs/math/3dview.h"
63 #include "gpp_nextnb.h"
66 #include "hackblock.h"
70 char atp[7] = "HCNOSX";
71 #define NATP (asize(atp)-1)
73 real blen[NATP][NATP] = {
74 { 0.00, 0.108, 0.105, 0.10, 0.10, 0.10 },
75 { 0.108, 0.15, 0.14, 0.14, 0.16, 0.14 },
76 { 0.105, 0.14, 0.14, 0.14, 0.16, 0.14 },
77 { 0.10, 0.14, 0.14, 0.14, 0.17, 0.14 },
78 { 0.10, 0.16, 0.16, 0.17, 0.20, 0.17 },
79 { 0.10, 0.14, 0.14, 0.14, 0.17, 0.17 }
82 #define MARGIN_FAC 1.1
84 static gmx_bool is_bond(int nnm, t_nm2type nmt[], char *ai, char *aj, real blen)
88 for (i = 0; (i < nnm); i++)
90 for (j = 0; (j < nmt[i].nbonds); j++)
92 if ((((gmx_strncasecmp(ai, nmt[i].elem, 1) == 0) &&
93 (gmx_strncasecmp(aj, nmt[i].bond[j], 1) == 0)) ||
94 ((gmx_strncasecmp(ai, nmt[i].bond[j], 1) == 0) &&
95 (gmx_strncasecmp(aj, nmt[i].elem, 1) == 0))) &&
96 (fabs(blen-nmt[i].blen[j]) <= 0.1*nmt[i].blen[j]))
105 static int get_atype(char *nm)
109 for (i = 0; (i < NATP-1); i++)
120 void mk_bonds(int nnm, t_nm2type nmt[],
121 t_atoms *atoms, rvec x[], t_params *bond, int nbond[],
122 gmx_bool bPBC, matrix box)
130 for (i = 0; (i < MAXATOMLIST); i++)
134 for (i = 0; (i < MAXFORCEPARAM); i++)
141 set_pbc(&pbc, -1, box);
143 for (i = 0; (i < atoms->nr); i++)
147 fprintf(stderr, "\ratom %d", i);
149 for (j = i+1; (j < atoms->nr); j++)
153 pbc_dx(&pbc, x[i], x[j], dx);
157 rvec_sub(x[i], x[j], dx);
161 if (is_bond(nnm, nmt, *atoms->atomname[i], *atoms->atomname[j],
167 add_param_to_list (bond, &b);
172 fprintf(debug, "Bonding atoms %s-%d and %s-%d\n",
173 *atoms->atomname[i], i+1, *atoms->atomname[j], j+1);
178 fprintf(stderr, "\ratom %d\n", i);
181 int *set_cgnr(t_atoms *atoms, gmx_bool bUsePDBcharge, real *qtot, real *mtot)
185 double qt = 0, mt = 0;
188 snew(cgnr, atoms->nr);
189 for (i = 0; (i < atoms->nr); i++)
191 if (atoms->pdbinfo && bUsePDBcharge)
193 atoms->atom[i].q = atoms->pdbinfo[i].bfac;
195 qt += atoms->atom[i].q;
196 *qtot += atoms->atom[i].q;
197 *mtot += atoms->atom[i].m;
208 gpp_atomtype_t set_atom_type(t_symtab *tab, t_atoms *atoms, t_params *bonds,
209 int *nbonds, int nnm, t_nm2type nm2t[])
211 gpp_atomtype_t atype;
214 atype = init_atomtype();
215 snew(atoms->atomtype, atoms->nr);
216 nresolved = nm2type(nnm, nm2t, tab, atoms, atype, nbonds, bonds);
217 if (nresolved != atoms->nr)
219 gmx_fatal(FARGS, "Could only find a forcefield type for %d out of %d atoms",
220 nresolved, atoms->nr);
223 fprintf(stderr, "There are %d different atom types in your sample\n",
224 get_atomtype_ntypes(atype));
229 void lo_set_force_const(t_params *plist, real c[], int nrfp, gmx_bool bRound,
230 gmx_bool bDih, gmx_bool bParam)
236 for (i = 0; (i < plist->nr); i++)
240 for (j = 0; j < nrfp; j++)
249 sprintf(buf, "%.2e", plist->param[i].c[0]);
250 sscanf(buf, "%lf", &cc);
255 c[0] = plist->param[i].c[0];
260 c[0] = ((int)(c[0] + 3600)) % 360;
265 /* To put the minimum at the current angle rather than the maximum */
269 for (j = 0; (j < nrfp); j++)
271 plist->param[i].c[j] = c[j];
272 plist->param[i].c[nrfp+j] = c[j];
274 set_p_string(&(plist->param[i]), "");
278 void set_force_const(t_params plist[], real kb, real kt, real kp, gmx_bool bRound,
282 real c[MAXFORCEPARAM];
286 lo_set_force_const(&plist[F_BONDS], c, 2, bRound, FALSE, bParam);
288 lo_set_force_const(&plist[F_ANGLES], c, 2, bRound, FALSE, bParam);
291 lo_set_force_const(&plist[F_PDIHS], c, 3, bRound, TRUE, bParam);
294 void calc_angles_dihs(t_params *ang, t_params *dih, rvec x[], gmx_bool bPBC,
297 int i, ai, aj, ak, al, t1, t2, t3;
298 rvec r_ij, r_kj, r_kl, m, n;
299 real sign, th, costh, ph;
304 set_pbc(&pbc, epbcXYZ, box);
308 pr_rvecs(debug, 0, "X2TOP", box, DIM);
310 for (i = 0; (i < ang->nr); i++)
312 ai = ang->param[i].AI;
313 aj = ang->param[i].AJ;
314 ak = ang->param[i].AK;
315 th = RAD2DEG*bond_angle(x[ai], x[aj], x[ak], bPBC ? &pbc : NULL,
316 r_ij, r_kj, &costh, &t1, &t2);
319 fprintf(debug, "X2TOP: ai=%3d aj=%3d ak=%3d r_ij=%8.3f r_kj=%8.3f th=%8.3f\n",
320 ai, aj, ak, norm(r_ij), norm(r_kj), th);
322 ang->param[i].C0 = th;
324 for (i = 0; (i < dih->nr); i++)
326 ai = dih->param[i].AI;
327 aj = dih->param[i].AJ;
328 ak = dih->param[i].AK;
329 al = dih->param[i].AL;
330 ph = RAD2DEG*dih_angle(x[ai], x[aj], x[ak], x[al], bPBC ? &pbc : NULL,
331 r_ij, r_kj, r_kl, m, n, &sign, &t1, &t2, &t3);
334 fprintf(debug, "X2TOP: ai=%3d aj=%3d ak=%3d al=%3d r_ij=%8.3f r_kj=%8.3f r_kl=%8.3f ph=%8.3f\n",
335 ai, aj, ak, al, norm(r_ij), norm(r_kj), norm(r_kl), ph);
337 dih->param[i].C0 = ph;
341 static void dump_hybridization(FILE *fp, t_atoms *atoms, int nbonds[])
345 for (i = 0; (i < atoms->nr); i++)
347 fprintf(fp, "Atom %5s has %1d bonds\n", *atoms->atomname[i], nbonds[i]);
351 static void print_pl(FILE *fp, t_params plist[], int ftp, const char *name,
354 int i, j, nral, nrfp;
356 if (plist[ftp].nr > 0)
359 fprintf(fp, "[ %s ]\n", name);
360 nral = interaction_function[ftp].nratoms;
361 nrfp = interaction_function[ftp].nrfpA;
362 for (i = 0; (i < plist[ftp].nr); i++)
364 for (j = 0; (j < nral); j++)
366 fprintf(fp, " %5s", *atomname[plist[ftp].param[i].a[j]]);
368 for (j = 0; (j < nrfp); j++)
370 if (plist[ftp].param[i].c[j] != NOTSET)
372 fprintf(fp, " %10.3e", plist[ftp].param[i].c[j]);
380 static void print_rtp(const char *filenm, const char *title, t_atoms *atoms,
381 t_params plist[], gpp_atomtype_t atype, int cgnr[])
387 fp = gmx_fio_fopen(filenm, "w");
388 fprintf(fp, "; %s\n", title);
390 fprintf(fp, "[ %s ]\n", *atoms->resinfo[0].name);
392 fprintf(fp, "[ atoms ]\n");
393 for (i = 0; (i < atoms->nr); i++)
395 tp = atoms->atom[i].type;
396 if ((tpnm = get_atomtype_name(tp, atype)) == NULL)
398 gmx_fatal(FARGS, "tp = %d, i = %d in print_rtp", tp, i);
400 fprintf(fp, "%-8s %12s %8.4f %5d\n",
401 *atoms->atomname[i], tpnm,
402 atoms->atom[i].q, cgnr[i]);
404 print_pl(fp, plist, F_BONDS, "bonds", atoms->atomname);
405 print_pl(fp, plist, F_ANGLES, "angles", atoms->atomname);
406 print_pl(fp, plist, F_PDIHS, "dihedrals", atoms->atomname);
407 print_pl(fp, plist, F_IDIHS, "impropers", atoms->atomname);
412 int gmx_x2top(int argc, char *argv[])
414 const char *desc[] = {
415 "[THISMODULE] generates a primitive topology from a coordinate file.",
416 "The program assumes all hydrogens are present when defining",
417 "the hybridization from the atom name and the number of bonds.",
418 "The program can also make an [TT].rtp[tt] entry, which you can then add",
419 "to the [TT].rtp[tt] database.[PAR]",
420 "When [TT]-param[tt] is set, equilibrium distances and angles",
421 "and force constants will be printed in the topology for all",
422 "interactions. The equilibrium distances and angles are taken",
423 "from the input coordinates, the force constant are set with",
424 "command line options.",
425 "The force fields somewhat supported currently are:[PAR]",
426 "G53a5 GROMOS96 53a5 Forcefield (official distribution)[PAR]",
427 "oplsaa OPLS-AA/L all-atom force field (2001 aminoacid dihedrals)[PAR]",
428 "The corresponding data files can be found in the library directory",
429 "with name [TT]atomname2type.n2t[tt]. Check Chapter 5 of the manual for more",
430 "information about file formats. By default, the force field selection",
431 "is interactive, but you can use the [TT]-ff[tt] option to specify",
432 "one of the short names above on the command line instead. In that",
433 "case [THISMODULE] just looks for the corresponding file.[PAR]",
435 const char *bugs[] = {
436 "The atom type selection is primitive. Virtually no chemical knowledge is used",
437 "Periodic boundary conditions screw up the bonding",
438 "No improper dihedrals are generated",
439 "The atoms to atomtype translation table is incomplete ([TT]atomname2type.n2t[tt] file in the data directory). Please extend it and send the results back to the GROMACS crew."
442 t_params plist[F_NRE];
444 t_atoms *atoms; /* list with all atoms */
445 gpp_atomtype_t atype;
450 char title[STRLEN], forcefield[32], ffdir[STRLEN];
451 rvec *x; /* coordinates? */
453 int bts[] = { 1, 1, 1, 2 };
454 matrix box; /* box length matrix */
455 int natoms; /* number of atoms in one molecule */
456 int nres; /* number of molecules? */
457 int i, j, k, l, m, ndih;
459 gmx_bool bRTP, bTOP, bOPLS;
461 real cutoff, qtot, mtot;
466 { efSTX, "-f", "conf", ffREAD },
467 { efTOP, "-o", "out", ffOPTWR },
468 { efRTP, "-r", "out", ffOPTWR }
470 #define NFILE asize(fnm)
471 static real scale = 1.1, kb = 4e5, kt = 400, kp = 5;
472 static t_restp rtp_header_settings;
473 static gmx_bool bRemoveDihedralIfWithImproper = FALSE;
474 static gmx_bool bGenerateHH14Interactions = TRUE;
475 static gmx_bool bKeepAllGeneratedDihedrals = FALSE;
476 static int nrexcl = 3;
477 static gmx_bool bParam = TRUE, bRound = TRUE;
478 static gmx_bool bPairs = TRUE, bPBC = TRUE;
479 static gmx_bool bUsePDBcharge = FALSE, bVerbose = FALSE;
480 static const char *molnm = "ICE";
481 static const char *ff = "oplsaa";
483 { "-ff", FALSE, etSTR, {&ff},
484 "Force field for your simulation. Type \"select\" for interactive selection." },
485 { "-v", FALSE, etBOOL, {&bVerbose},
486 "Generate verbose output in the top file." },
487 { "-nexcl", FALSE, etINT, {&nrexcl},
488 "Number of exclusions" },
489 { "-H14", FALSE, etBOOL, {&bGenerateHH14Interactions},
490 "Use 3rd neighbour interactions for hydrogen atoms" },
491 { "-alldih", FALSE, etBOOL, {&bKeepAllGeneratedDihedrals},
492 "Generate all proper dihedrals" },
493 { "-remdih", FALSE, etBOOL, {&bRemoveDihedralIfWithImproper},
494 "Remove dihedrals on the same bond as an improper" },
495 { "-pairs", FALSE, etBOOL, {&bPairs},
496 "Output 1-4 interactions (pairs) in topology file" },
497 { "-name", FALSE, etSTR, {&molnm},
498 "Name of your molecule" },
499 { "-pbc", FALSE, etBOOL, {&bPBC},
500 "Use periodic boundary conditions." },
501 { "-pdbq", FALSE, etBOOL, {&bUsePDBcharge},
502 "Use the B-factor supplied in a [TT].pdb[tt] file for the atomic charges" },
503 { "-param", FALSE, etBOOL, {&bParam},
504 "Print parameters in the output" },
505 { "-round", FALSE, etBOOL, {&bRound},
506 "Round off measured values" },
507 { "-kb", FALSE, etREAL, {&kb},
508 "Bonded force constant (kJ/mol/nm^2)" },
509 { "-kt", FALSE, etREAL, {&kt},
510 "Angle force constant (kJ/mol/rad^2)" },
511 { "-kp", FALSE, etREAL, {&kp},
512 "Dihedral angle force constant (kJ/mol/rad^2)" }
515 if (!parse_common_args(&argc, argv, 0, NFILE, fnm, asize(pa), pa,
516 asize(desc), desc, asize(bugs), bugs, &oenv))
520 bRTP = opt2bSet("-r", NFILE, fnm);
521 bTOP = opt2bSet("-o", NFILE, fnm);
522 /* C89 requirements mean that these struct members cannot be used in
523 * the declaration of pa. So some temporary variables are needed. */
524 rtp_header_settings.bRemoveDihedralIfWithImproper = bRemoveDihedralIfWithImproper;
525 rtp_header_settings.bGenerateHH14Interactions = bGenerateHH14Interactions;
526 rtp_header_settings.bKeepAllGeneratedDihedrals = bKeepAllGeneratedDihedrals;
527 rtp_header_settings.nrexcl = nrexcl;
531 gmx_fatal(FARGS, "Specify at least one output file");
534 /* Force field selection, interactive or direct */
535 choose_ff(strcmp(ff, "select") == 0 ? NULL : ff,
536 forcefield, sizeof(forcefield),
537 ffdir, sizeof(ffdir));
539 bOPLS = (strcmp(forcefield, "oplsaa") == 0);
542 mymol.name = strdup(molnm);
545 /* Init parameter lists */
548 /* Read coordinates */
549 get_stx_coordnum(opt2fn("-f", NFILE, fnm), &natoms);
552 /* make space for all the atoms */
553 init_t_atoms(atoms, natoms, TRUE);
556 read_stx_conf(opt2fn("-f", NFILE, fnm), title, atoms, x, NULL, &epbc, box);
558 sprintf(n2t, "%s", ffdir);
559 nm2t = rd_nm2type(n2t, &nnm);
562 gmx_fatal(FARGS, "No or incorrect atomname2type.n2t file found (looking for %s)",
567 printf("There are %d name to type translations in file %s\n", nnm, n2t);
571 dump_nm2type(debug, nnm, nm2t);
573 printf("Generating bonds from distances...\n");
574 snew(nbonds, atoms->nr);
575 mk_bonds(nnm, nm2t, atoms, x, &(plist[F_BONDS]), nbonds, bPBC, box);
577 open_symtab(&symtab);
578 atype = set_atom_type(&symtab, atoms, &(plist[F_BONDS]), nbonds, nnm, nm2t);
580 /* Make Angles and Dihedrals */
581 snew(excls, atoms->nr);
582 printf("Generating angles and dihedrals from bonds...\n");
583 init_nnb(&nnb, atoms->nr, 4);
584 gen_nnb(&nnb, plist);
585 print_nnb(&nnb, "NNB");
586 gen_pad(&nnb, atoms, &rtp_header_settings, plist, excls, NULL, TRUE);
591 plist[F_LJ14].nr = 0;
594 "There are %4d %s dihedrals, %4d impropers, %4d angles\n"
595 " %4d pairs, %4d bonds and %4d atoms\n",
597 bOPLS ? "Ryckaert-Bellemans" : "proper",
598 plist[F_IDIHS].nr, plist[F_ANGLES].nr,
599 plist[F_LJ14].nr, plist[F_BONDS].nr, atoms->nr);
601 calc_angles_dihs(&plist[F_ANGLES], &plist[F_PDIHS], x, bPBC, box);
603 set_force_const(plist, kb, kt, kp, bRound, bParam);
605 cgnr = set_cgnr(atoms, bUsePDBcharge, &qtot, &mtot);
606 printf("Total charge is %g, total mass is %g\n", qtot, mtot);
615 fp = ftp2FILE(efTOP, NFILE, fnm, "w");
616 print_top_header(fp, ftp2fn(efTOP, NFILE, fnm), TRUE, ffdir, 1.0);
618 write_top(fp, NULL, mymol.name, atoms, FALSE, bts, plist, excls, atype,
619 cgnr, rtp_header_settings.nrexcl);
620 print_top_mols(fp, mymol.name, ffdir, NULL, 0, NULL, 1, &mymol);
626 print_rtp(ftp2fn(efRTP, NFILE, fnm), "Generated by x2top",
627 atoms, plist, atype, cgnr);
632 dump_hybridization(debug, atoms, nbonds);
634 close_symtab(&symtab);
637 printf("\nWARNING: topologies generated by %s can not be trusted at face value.\n",
639 printf(" Please verify atomtypes and charges by comparison to other\n");
640 printf(" topologies.\n");