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43 #include "gromacs/commandline/pargs.h"
44 #include "gromacs/fileio/confio.h"
45 #include "gromacs/fileio/gmxfio.h"
46 #include "gromacs/gmxpreprocess/gen_ad.h"
47 #include "gromacs/gmxpreprocess/gpp_nextnb.h"
48 #include "gromacs/gmxpreprocess/hackblock.h"
49 #include "gromacs/gmxpreprocess/nm2type.h"
50 #include "gromacs/gmxpreprocess/pdb2top.h"
51 #include "gromacs/gmxpreprocess/toppush.h"
52 #include "gromacs/legacyheaders/copyrite.h"
53 #include "gromacs/legacyheaders/macros.h"
54 #include "gromacs/legacyheaders/names.h"
55 #include "gromacs/legacyheaders/readinp.h"
56 #include "gromacs/legacyheaders/txtdump.h"
57 #include "gromacs/listed-forces/bonded.h"
58 #include "gromacs/math/units.h"
59 #include "gromacs/math/utilities.h"
60 #include "gromacs/math/vec.h"
61 #include "gromacs/pbcutil/pbc.h"
62 #include "gromacs/topology/symtab.h"
63 #include "gromacs/utility/cstringutil.h"
64 #include "gromacs/utility/fatalerror.h"
65 #include "gromacs/utility/gmxassert.h"
66 #include "gromacs/utility/smalloc.h"
68 char atp[7] = "HCNOSX";
69 #define NATP (asize(atp)-1)
71 real blen[NATP][NATP] = {
72 { 0.00, 0.108, 0.105, 0.10, 0.10, 0.10 },
73 { 0.108, 0.15, 0.14, 0.14, 0.16, 0.14 },
74 { 0.105, 0.14, 0.14, 0.14, 0.16, 0.14 },
75 { 0.10, 0.14, 0.14, 0.14, 0.17, 0.14 },
76 { 0.10, 0.16, 0.16, 0.17, 0.20, 0.17 },
77 { 0.10, 0.14, 0.14, 0.14, 0.17, 0.17 }
80 #define MARGIN_FAC 1.1
82 static gmx_bool is_bond(int nnm, t_nm2type nmt[], char *ai, char *aj, real blen)
86 for (i = 0; (i < nnm); i++)
88 for (j = 0; (j < nmt[i].nbonds); j++)
90 if ((((gmx_strncasecmp(ai, nmt[i].elem, 1) == 0) &&
91 (gmx_strncasecmp(aj, nmt[i].bond[j], 1) == 0)) ||
92 ((gmx_strncasecmp(ai, nmt[i].bond[j], 1) == 0) &&
93 (gmx_strncasecmp(aj, nmt[i].elem, 1) == 0))) &&
94 (fabs(blen-nmt[i].blen[j]) <= 0.1*nmt[i].blen[j]))
103 static int get_atype(char *nm)
107 for (i = 0; (i < NATP-1); i++)
118 void mk_bonds(int nnm, t_nm2type nmt[],
119 t_atoms *atoms, rvec x[], t_params *bond, int nbond[],
120 gmx_bool bPBC, matrix box)
128 for (i = 0; (i < MAXATOMLIST); i++)
132 for (i = 0; (i < MAXFORCEPARAM); i++)
139 set_pbc(&pbc, -1, box);
141 for (i = 0; (i < atoms->nr); i++)
145 fprintf(stderr, "\ratom %d", i);
147 for (j = i+1; (j < atoms->nr); j++)
151 pbc_dx(&pbc, x[i], x[j], dx);
155 rvec_sub(x[i], x[j], dx);
159 if (is_bond(nnm, nmt, *atoms->atomname[i], *atoms->atomname[j],
164 b.C0 = std::sqrt(dx2);
165 add_param_to_list (bond, &b);
170 fprintf(debug, "Bonding atoms %s-%d and %s-%d\n",
171 *atoms->atomname[i], i+1, *atoms->atomname[j], j+1);
176 fprintf(stderr, "\ratom %d\n", i);
179 int *set_cgnr(t_atoms *atoms, gmx_bool bUsePDBcharge, real *qtot, real *mtot)
186 snew(cgnr, atoms->nr);
187 for (i = 0; (i < atoms->nr); i++)
189 if (atoms->pdbinfo && bUsePDBcharge)
191 atoms->atom[i].q = atoms->pdbinfo[i].bfac;
193 qt += atoms->atom[i].q;
194 *qtot += atoms->atom[i].q;
195 *mtot += atoms->atom[i].m;
206 gpp_atomtype_t set_atom_type(t_symtab *tab, t_atoms *atoms, t_params *bonds,
207 int *nbonds, int nnm, t_nm2type nm2t[])
209 gpp_atomtype_t atype;
212 atype = init_atomtype();
213 snew(atoms->atomtype, atoms->nr);
214 nresolved = nm2type(nnm, nm2t, tab, atoms, atype, nbonds, bonds);
215 if (nresolved != atoms->nr)
217 gmx_fatal(FARGS, "Could only find a forcefield type for %d out of %d atoms",
218 nresolved, atoms->nr);
221 fprintf(stderr, "There are %d different atom types in your sample\n",
222 get_atomtype_ntypes(atype));
227 void lo_set_force_const(t_params *plist, real c[], int nrfp, gmx_bool bRound,
228 gmx_bool bDih, gmx_bool bParam)
234 for (i = 0; (i < plist->nr); i++)
238 for (j = 0; j < nrfp; j++)
247 sprintf(buf, "%.2e", plist->param[i].c[0]);
248 sscanf(buf, "%lf", &cc);
253 c[0] = plist->param[i].c[0];
258 c[0] = ((int)(c[0] + 3600)) % 360;
263 /* To put the minimum at the current angle rather than the maximum */
267 GMX_ASSERT(nrfp <= MAXFORCEPARAM/2, "Only 6 parameters may be used for an interaction");
268 for (j = 0; (j < nrfp); j++)
270 plist->param[i].c[j] = c[j];
271 plist->param[i].c[nrfp+j] = c[j];
273 set_p_string(&(plist->param[i]), "");
277 void set_force_const(t_params plist[], real kb, real kt, real kp, gmx_bool bRound,
280 real c[MAXFORCEPARAM];
284 lo_set_force_const(&plist[F_BONDS], c, 2, bRound, FALSE, bParam);
286 lo_set_force_const(&plist[F_ANGLES], c, 2, bRound, FALSE, bParam);
289 lo_set_force_const(&plist[F_PDIHS], c, 3, bRound, TRUE, bParam);
292 void calc_angles_dihs(t_params *ang, t_params *dih, rvec x[], gmx_bool bPBC,
295 int i, ai, aj, ak, al, t1, t2, t3;
296 rvec r_ij, r_kj, r_kl, m, n;
297 real sign, th, costh, ph;
302 set_pbc(&pbc, epbcXYZ, box);
306 pr_rvecs(debug, 0, "X2TOP", box, DIM);
308 for (i = 0; (i < ang->nr); i++)
310 ai = ang->param[i].AI;
311 aj = ang->param[i].AJ;
312 ak = ang->param[i].AK;
313 th = RAD2DEG*bond_angle(x[ai], x[aj], x[ak], bPBC ? &pbc : NULL,
314 r_ij, r_kj, &costh, &t1, &t2);
317 fprintf(debug, "X2TOP: ai=%3d aj=%3d ak=%3d r_ij=%8.3f r_kj=%8.3f th=%8.3f\n",
318 ai, aj, ak, norm(r_ij), norm(r_kj), th);
320 ang->param[i].C0 = th;
322 for (i = 0; (i < dih->nr); i++)
324 ai = dih->param[i].AI;
325 aj = dih->param[i].AJ;
326 ak = dih->param[i].AK;
327 al = dih->param[i].AL;
328 ph = RAD2DEG*dih_angle(x[ai], x[aj], x[ak], x[al], bPBC ? &pbc : NULL,
329 r_ij, r_kj, r_kl, m, n, &sign, &t1, &t2, &t3);
332 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",
333 ai, aj, ak, al, norm(r_ij), norm(r_kj), norm(r_kl), ph);
335 dih->param[i].C0 = ph;
339 static void dump_hybridization(FILE *fp, t_atoms *atoms, int nbonds[])
343 for (i = 0; (i < atoms->nr); i++)
345 fprintf(fp, "Atom %5s has %1d bonds\n", *atoms->atomname[i], nbonds[i]);
349 static void print_pl(FILE *fp, t_params plist[], int ftp, const char *name,
352 int i, j, nral, nrfp;
354 if (plist[ftp].nr > 0)
357 fprintf(fp, "[ %s ]\n", name);
358 nral = interaction_function[ftp].nratoms;
359 nrfp = interaction_function[ftp].nrfpA;
360 for (i = 0; (i < plist[ftp].nr); i++)
362 for (j = 0; (j < nral); j++)
364 fprintf(fp, " %5s", *atomname[plist[ftp].param[i].a[j]]);
366 for (j = 0; (j < nrfp); j++)
368 if (plist[ftp].param[i].c[j] != NOTSET)
370 fprintf(fp, " %10.3e", plist[ftp].param[i].c[j]);
378 static void print_rtp(const char *filenm, const char *title, t_atoms *atoms,
379 t_params plist[], gpp_atomtype_t atype, int cgnr[])
385 fp = gmx_fio_fopen(filenm, "w");
386 fprintf(fp, "; %s\n", title);
388 fprintf(fp, "[ %s ]\n", *atoms->resinfo[0].name);
390 fprintf(fp, "[ atoms ]\n");
391 for (i = 0; (i < atoms->nr); i++)
393 tp = atoms->atom[i].type;
394 if ((tpnm = get_atomtype_name(tp, atype)) == NULL)
396 gmx_fatal(FARGS, "tp = %d, i = %d in print_rtp", tp, i);
398 fprintf(fp, "%-8s %12s %8.4f %5d\n",
399 *atoms->atomname[i], tpnm,
400 atoms->atom[i].q, cgnr[i]);
402 print_pl(fp, plist, F_BONDS, "bonds", atoms->atomname);
403 print_pl(fp, plist, F_ANGLES, "angles", atoms->atomname);
404 print_pl(fp, plist, F_PDIHS, "dihedrals", atoms->atomname);
405 print_pl(fp, plist, F_IDIHS, "impropers", atoms->atomname);
410 int gmx_x2top(int argc, char *argv[])
412 const char *desc[] = {
413 "[THISMODULE] generates a primitive topology from a coordinate file.",
414 "The program assumes all hydrogens are present when defining",
415 "the hybridization from the atom name and the number of bonds.",
416 "The program can also make an [REF].rtp[ref] entry, which you can then add",
417 "to the [REF].rtp[ref] database.[PAR]",
418 "When [TT]-param[tt] is set, equilibrium distances and angles",
419 "and force constants will be printed in the topology for all",
420 "interactions. The equilibrium distances and angles are taken",
421 "from the input coordinates, the force constant are set with",
422 "command line options.",
423 "The force fields somewhat supported currently are:[PAR]",
424 "G53a5 GROMOS96 53a5 Forcefield (official distribution)[PAR]",
425 "oplsaa OPLS-AA/L all-atom force field (2001 aminoacid dihedrals)[PAR]",
426 "The corresponding data files can be found in the library directory",
427 "with name [TT]atomname2type.n2t[tt]. Check Chapter 5 of the manual for more",
428 "information about file formats. By default, the force field selection",
429 "is interactive, but you can use the [TT]-ff[tt] option to specify",
430 "one of the short names above on the command line instead. In that",
431 "case [THISMODULE] just looks for the corresponding file.[PAR]",
433 const char *bugs[] = {
434 "The atom type selection is primitive. Virtually no chemical knowledge is used",
435 "Periodic boundary conditions screw up the bonding",
436 "No improper dihedrals are generated",
437 "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."
440 t_params plist[F_NRE];
442 t_atoms *atoms; /* list with all atoms */
443 gpp_atomtype_t atype;
448 char title[STRLEN], forcefield[32], ffdir[STRLEN];
449 rvec *x; /* coordinates? */
451 int bts[] = { 1, 1, 1, 2 };
452 matrix box; /* box length matrix */
453 int natoms; /* number of atoms in one molecule */
455 gmx_bool bRTP, bTOP, bOPLS;
462 { efSTX, "-f", "conf", ffREAD },
463 { efTOP, "-o", "out", ffOPTWR },
464 { efRTP, "-r", "out", ffOPTWR }
466 #define NFILE asize(fnm)
467 static real kb = 4e5, kt = 400, kp = 5;
468 static t_restp rtp_header_settings;
469 static gmx_bool bRemoveDihedralIfWithImproper = FALSE;
470 static gmx_bool bGenerateHH14Interactions = TRUE;
471 static gmx_bool bKeepAllGeneratedDihedrals = FALSE;
472 static int nrexcl = 3;
473 static gmx_bool bParam = TRUE, bRound = TRUE;
474 static gmx_bool bPairs = TRUE, bPBC = TRUE;
475 static gmx_bool bUsePDBcharge = FALSE, bVerbose = FALSE;
476 static const char *molnm = "ICE";
477 static const char *ff = "oplsaa";
479 { "-ff", FALSE, etSTR, {&ff},
480 "Force field for your simulation. Type \"select\" for interactive selection." },
481 { "-v", FALSE, etBOOL, {&bVerbose},
482 "Generate verbose output in the top file." },
483 { "-nexcl", FALSE, etINT, {&nrexcl},
484 "Number of exclusions" },
485 { "-H14", FALSE, etBOOL, {&bGenerateHH14Interactions},
486 "Use 3rd neighbour interactions for hydrogen atoms" },
487 { "-alldih", FALSE, etBOOL, {&bKeepAllGeneratedDihedrals},
488 "Generate all proper dihedrals" },
489 { "-remdih", FALSE, etBOOL, {&bRemoveDihedralIfWithImproper},
490 "Remove dihedrals on the same bond as an improper" },
491 { "-pairs", FALSE, etBOOL, {&bPairs},
492 "Output 1-4 interactions (pairs) in topology file" },
493 { "-name", FALSE, etSTR, {&molnm},
494 "Name of your molecule" },
495 { "-pbc", FALSE, etBOOL, {&bPBC},
496 "Use periodic boundary conditions." },
497 { "-pdbq", FALSE, etBOOL, {&bUsePDBcharge},
498 "Use the B-factor supplied in a [REF].pdb[ref] file for the atomic charges" },
499 { "-param", FALSE, etBOOL, {&bParam},
500 "Print parameters in the output" },
501 { "-round", FALSE, etBOOL, {&bRound},
502 "Round off measured values" },
503 { "-kb", FALSE, etREAL, {&kb},
504 "Bonded force constant (kJ/mol/nm^2)" },
505 { "-kt", FALSE, etREAL, {&kt},
506 "Angle force constant (kJ/mol/rad^2)" },
507 { "-kp", FALSE, etREAL, {&kp},
508 "Dihedral angle force constant (kJ/mol/rad^2)" }
511 if (!parse_common_args(&argc, argv, 0, NFILE, fnm, asize(pa), pa,
512 asize(desc), desc, asize(bugs), bugs, &oenv))
516 bRTP = opt2bSet("-r", NFILE, fnm);
517 bTOP = opt2bSet("-o", NFILE, fnm);
518 /* C89 requirements mean that these struct members cannot be used in
519 * the declaration of pa. So some temporary variables are needed. */
520 rtp_header_settings.bRemoveDihedralIfWithImproper = bRemoveDihedralIfWithImproper;
521 rtp_header_settings.bGenerateHH14Interactions = bGenerateHH14Interactions;
522 rtp_header_settings.bKeepAllGeneratedDihedrals = bKeepAllGeneratedDihedrals;
523 rtp_header_settings.nrexcl = nrexcl;
527 gmx_fatal(FARGS, "Specify at least one output file");
530 /* Force field selection, interactive or direct */
531 choose_ff(strcmp(ff, "select") == 0 ? NULL : ff,
532 forcefield, sizeof(forcefield),
533 ffdir, sizeof(ffdir));
535 bOPLS = (strcmp(forcefield, "oplsaa") == 0);
538 mymol.name = gmx_strdup(molnm);
541 /* Init parameter lists */
544 /* Read coordinates */
545 get_stx_coordnum(opt2fn("-f", NFILE, fnm), &natoms);
548 /* make space for all the atoms */
549 init_t_atoms(atoms, natoms, TRUE);
552 read_stx_conf(opt2fn("-f", NFILE, fnm), title, atoms, x, NULL, &epbc, box);
554 sprintf(n2t, "%s", ffdir);
555 nm2t = rd_nm2type(n2t, &nnm);
558 gmx_fatal(FARGS, "No or incorrect atomname2type.n2t file found (looking for %s)",
563 printf("There are %d name to type translations in file %s\n", nnm, n2t);
567 dump_nm2type(debug, nnm, nm2t);
569 printf("Generating bonds from distances...\n");
570 snew(nbonds, atoms->nr);
571 mk_bonds(nnm, nm2t, atoms, x, &(plist[F_BONDS]), nbonds, bPBC, box);
573 open_symtab(&symtab);
574 atype = set_atom_type(&symtab, atoms, &(plist[F_BONDS]), nbonds, nnm, nm2t);
576 /* Make Angles and Dihedrals */
577 snew(excls, atoms->nr);
578 printf("Generating angles and dihedrals from bonds...\n");
579 init_nnb(&nnb, atoms->nr, 4);
580 gen_nnb(&nnb, plist);
581 print_nnb(&nnb, "NNB");
582 gen_pad(&nnb, atoms, &rtp_header_settings, plist, excls, NULL, TRUE);
587 plist[F_LJ14].nr = 0;
590 "There are %4d %s dihedrals, %4d impropers, %4d angles\n"
591 " %4d pairs, %4d bonds and %4d atoms\n",
593 bOPLS ? "Ryckaert-Bellemans" : "proper",
594 plist[F_IDIHS].nr, plist[F_ANGLES].nr,
595 plist[F_LJ14].nr, plist[F_BONDS].nr, atoms->nr);
597 calc_angles_dihs(&plist[F_ANGLES], &plist[F_PDIHS], x, bPBC, box);
599 set_force_const(plist, kb, kt, kp, bRound, bParam);
601 cgnr = set_cgnr(atoms, bUsePDBcharge, &qtot, &mtot);
602 printf("Total charge is %g, total mass is %g\n", qtot, mtot);
611 fp = ftp2FILE(efTOP, NFILE, fnm, "w");
612 print_top_header(fp, ftp2fn(efTOP, NFILE, fnm), TRUE, ffdir, 1.0);
614 write_top(fp, NULL, mymol.name, atoms, FALSE, bts, plist, excls, atype,
615 cgnr, rtp_header_settings.nrexcl);
616 print_top_mols(fp, mymol.name, ffdir, NULL, 0, NULL, 1, &mymol);
622 print_rtp(ftp2fn(efRTP, NFILE, fnm), "Generated by x2top",
623 atoms, plist, atype, cgnr);
628 dump_hybridization(debug, atoms, nbonds);
630 close_symtab(&symtab);
633 printf("\nWARNING: topologies generated by %s can not be trusted at face value.\n",
634 output_env_get_program_display_name(oenv));
635 printf(" Please verify atomtypes and charges by comparison to other\n");
636 printf(" topologies.\n");