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44 #include "gromacs/commandline/pargs.h"
45 #include "gromacs/fileio/confio.h"
46 #include "gromacs/fileio/gmxfio.h"
47 #include "gromacs/gmxpreprocess/gen_ad.h"
48 #include "gromacs/gmxpreprocess/gpp_atomtype.h"
49 #include "gromacs/gmxpreprocess/gpp_nextnb.h"
50 #include "gromacs/gmxpreprocess/grompp_impl.h"
51 #include "gromacs/gmxpreprocess/nm2type.h"
52 #include "gromacs/gmxpreprocess/notset.h"
53 #include "gromacs/gmxpreprocess/pdb2top.h"
54 #include "gromacs/gmxpreprocess/toppush.h"
55 #include "gromacs/gmxpreprocess/toputil.h"
56 #include "gromacs/listed_forces/bonded.h"
57 #include "gromacs/math/units.h"
58 #include "gromacs/math/utilities.h"
59 #include "gromacs/math/vec.h"
60 #include "gromacs/math/vecdump.h"
61 #include "gromacs/mdtypes/md_enums.h"
62 #include "gromacs/pbcutil/pbc.h"
63 #include "gromacs/topology/symtab.h"
64 #include "gromacs/topology/topology.h"
65 #include "gromacs/utility/arraysize.h"
66 #include "gromacs/utility/cstringutil.h"
67 #include "gromacs/utility/fatalerror.h"
68 #include "gromacs/utility/gmxassert.h"
69 #include "gromacs/utility/smalloc.h"
71 #include "hackblock.h"
73 #define MARGIN_FAC 1.1
75 static bool is_bond(int nnm, t_nm2type nmt[], char *ai, char *aj, real blen)
79 for (i = 0; (i < nnm); i++)
81 for (j = 0; (j < nmt[i].nbonds); j++)
83 if ((((gmx_strncasecmp(ai, nmt[i].elem, 1) == 0) &&
84 (gmx_strncasecmp(aj, nmt[i].bond[j], 1) == 0)) ||
85 ((gmx_strncasecmp(ai, nmt[i].bond[j], 1) == 0) &&
86 (gmx_strncasecmp(aj, nmt[i].elem, 1) == 0))) &&
87 (fabs(blen-nmt[i].blen[j]) <= 0.1*nmt[i].blen[j]))
96 static void mk_bonds(int nnm, t_nm2type nmt[],
97 t_atoms *atoms, const rvec x[], InteractionTypeParameters *bond, int nbond[],
98 bool bPBC, matrix box)
106 for (i = 0; (i < MAXATOMLIST); i++)
110 for (i = 0; (i < MAXFORCEPARAM); i++)
117 set_pbc(&pbc, -1, box);
119 for (i = 0; (i < atoms->nr); i++)
123 fprintf(stderr, "\ratom %d", i);
126 for (j = i+1; (j < atoms->nr); j++)
130 pbc_dx(&pbc, x[i], x[j], dx);
134 rvec_sub(x[i], x[j], dx);
138 if (is_bond(nnm, nmt, *atoms->atomname[i], *atoms->atomname[j],
143 b.c0() = std::sqrt(dx2);
144 add_param_to_list (bond, &b);
150 fprintf(stderr, "\ratom %d\n", i);
154 static int *set_cgnr(t_atoms *atoms, bool bUsePDBcharge, real *qtot, real *mtot)
161 snew(cgnr, atoms->nr);
162 for (i = 0; (i < atoms->nr); i++)
164 if (atoms->pdbinfo && bUsePDBcharge)
166 atoms->atom[i].q = atoms->pdbinfo[i].bfac;
168 qt += atoms->atom[i].q;
169 *qtot += atoms->atom[i].q;
170 *mtot += atoms->atom[i].m;
181 static void set_atom_type(PreprocessingAtomTypes *atypes,
184 InteractionTypeParameters *bonds,
191 snew(atoms->atomtype, atoms->nr);
192 nresolved = nm2type(nnm, nm2t, tab, atoms, atypes, nbonds, bonds);
193 if (nresolved != atoms->nr)
195 gmx_fatal(FARGS, "Could only find a forcefield type for %d out of %d atoms",
196 nresolved, atoms->nr);
199 fprintf(stderr, "There are %zu different atom types in your sample\n",
203 static void lo_set_force_const(InteractionTypeParameters *plist, real c[], int nrfp, bool bRound,
204 bool bDih, bool bParam)
209 for (int i = 0; (i < plist->nr); i++)
213 for (int j = 0; j < nrfp; j++)
222 sprintf(buf, "%.2e", plist->param[i].c[0]);
223 sscanf(buf, "%lf", &cc);
228 c[0] = plist->param[i].c[0];
233 c[0] = (static_cast<int>(c[0] + 3600)) % 360;
238 /* To put the minimum at the current angle rather than the maximum */
242 GMX_ASSERT(nrfp <= MAXFORCEPARAM/2, "Only 6 parameters may be used for an interaction");
243 for (int j = 0; (j < nrfp); j++)
245 plist->param[i].c[j] = c[j];
246 plist->param[i].c[nrfp+j] = c[j];
248 set_p_string(&(plist->param[i]), "");
252 static void set_force_const(gmx::ArrayRef<InteractionTypeParameters> plist, real kb, real kt, real kp, bool bRound,
255 real c[MAXFORCEPARAM];
259 lo_set_force_const(&plist[F_BONDS], c, 2, bRound, FALSE, bParam);
261 lo_set_force_const(&plist[F_ANGLES], c, 2, bRound, FALSE, bParam);
264 lo_set_force_const(&plist[F_PDIHS], c, 3, bRound, TRUE, bParam);
267 static void calc_angles_dihs(InteractionTypeParameters *ang, InteractionTypeParameters *dih, const rvec x[], bool bPBC,
271 rvec r_ij, r_kj, r_kl, m, n;
277 set_pbc(&pbc, epbcXYZ, box);
279 for (int i = 0; (i < ang->nr); i++)
281 int ai = ang->param[i].ai();
282 int aj = ang->param[i].aj();
283 int ak = ang->param[i].ak();
284 real th = RAD2DEG*bond_angle(x[ai], x[aj], x[ak], bPBC ? &pbc : nullptr,
285 r_ij, r_kj, &costh, &t1, &t2);
286 ang->param[i].c0() = th;
288 for (int i = 0; (i < dih->nr); i++)
290 int ai = dih->param[i].ai();
291 int aj = dih->param[i].aj();
292 int ak = dih->param[i].ak();
293 int al = dih->param[i].al();
294 real ph = RAD2DEG*dih_angle(x[ai], x[aj], x[ak], x[al], bPBC ? &pbc : nullptr,
295 r_ij, r_kj, r_kl, m, n, &t1, &t2, &t3);
296 dih->param[i].c0() = ph;
300 static void dump_hybridization(FILE *fp, t_atoms *atoms, int nbonds[])
302 for (int i = 0; (i < atoms->nr); i++)
304 fprintf(fp, "Atom %5s has %1d bonds\n", *atoms->atomname[i], nbonds[i]);
308 static void print_pl(FILE *fp, gmx::ArrayRef<const InteractionTypeParameters> plist, int ftp, const char *name,
311 if (plist[ftp].nr > 0)
314 fprintf(fp, "[ %s ]\n", name);
315 int nral = interaction_function[ftp].nratoms;
316 int nrfp = interaction_function[ftp].nrfpA;
317 for (int i = 0; (i < plist[ftp].nr); i++)
319 for (int j = 0; (j < nral); j++)
321 fprintf(fp, " %5s", *atomname[plist[ftp].param[i].a[j]]);
323 for (int j = 0; (j < nrfp); j++)
325 if (plist[ftp].param[i].c[j] != NOTSET)
327 fprintf(fp, " %10.3e", plist[ftp].param[i].c[j]);
335 static void print_rtp(const char *filenm,
338 gmx::ArrayRef<const InteractionTypeParameters> plist,
339 PreprocessingAtomTypes *atypes,
346 fp = gmx_fio_fopen(filenm, "w");
347 fprintf(fp, "; %s\n", title);
349 fprintf(fp, "[ %s ]\n", *atoms->resinfo[0].name);
351 fprintf(fp, "[ atoms ]\n");
352 for (i = 0; (i < atoms->nr); i++)
354 tp = atoms->atom[i].type;
355 if ((tpnm = atypes->atomNameFromAtomType(tp)) == nullptr)
357 gmx_fatal(FARGS, "tp = %d, i = %d in print_rtp", tp, i);
359 fprintf(fp, "%-8s %12s %8.4f %5d\n",
360 *atoms->atomname[i], tpnm,
361 atoms->atom[i].q, cgnr[i]);
363 print_pl(fp, plist, F_BONDS, "bonds", atoms->atomname);
364 print_pl(fp, plist, F_ANGLES, "angles", atoms->atomname);
365 print_pl(fp, plist, F_PDIHS, "dihedrals", atoms->atomname);
366 print_pl(fp, plist, F_IDIHS, "impropers", atoms->atomname);
371 int gmx_x2top(int argc, char *argv[])
373 const char *desc[] = {
374 "[THISMODULE] generates a primitive topology from a coordinate file.",
375 "The program assumes all hydrogens are present when defining",
376 "the hybridization from the atom name and the number of bonds.",
377 "The program can also make an [REF].rtp[ref] entry, which you can then add",
378 "to the [REF].rtp[ref] database.[PAR]",
379 "When [TT]-param[tt] is set, equilibrium distances and angles",
380 "and force constants will be printed in the topology for all",
381 "interactions. The equilibrium distances and angles are taken",
382 "from the input coordinates, the force constant are set with",
383 "command line options.",
384 "The force fields somewhat supported currently are:[PAR]",
385 "G53a5 GROMOS96 53a5 Forcefield (official distribution)[PAR]",
386 "oplsaa OPLS-AA/L all-atom force field (2001 aminoacid dihedrals)[PAR]",
387 "The corresponding data files can be found in the library directory",
388 "with name [TT]atomname2type.n2t[tt]. Check Chapter 5 of the manual for more",
389 "information about file formats. By default, the force field selection",
390 "is interactive, but you can use the [TT]-ff[tt] option to specify",
391 "one of the short names above on the command line instead. In that",
392 "case [THISMODULE] just looks for the corresponding file.[PAR]",
394 const char *bugs[] = {
395 "The atom type selection is primitive. Virtually no chemical knowledge is used",
396 "Periodic boundary conditions screw up the bonding",
397 "No improper dihedrals are generated",
398 "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."
401 std::array<InteractionTypeParameters, F_NRE> plist;
407 char forcefield[32], ffdir[STRLEN];
408 rvec *x; /* coordinates? */
410 int bts[] = { 1, 1, 1, 2 };
411 matrix box; /* box length matrix */
412 int natoms; /* number of atoms in one molecule */
414 bool bRTP, bTOP, bOPLS;
418 gmx_output_env_t *oenv;
421 { efSTX, "-f", "conf", ffREAD },
422 { efTOP, "-o", "out", ffOPTWR },
423 { efRTP, "-r", "out", ffOPTWR }
425 #define NFILE asize(fnm)
426 real kb = 4e5, kt = 400, kp = 5;
427 PreprocessResidue rtp_header_settings;
428 bool bRemoveDihedralIfWithImproper = FALSE;
429 bool bGenerateHH14Interactions = TRUE;
430 bool bKeepAllGeneratedDihedrals = FALSE;
432 bool bParam = TRUE, bRound = TRUE;
433 bool bPairs = TRUE, bPBC = TRUE;
434 bool bUsePDBcharge = FALSE, bVerbose = FALSE;
435 const char *molnm = "ICE";
436 const char *ff = "oplsaa";
438 { "-ff", FALSE, etSTR, {&ff},
439 "Force field for your simulation. Type \"select\" for interactive selection." },
440 { "-v", FALSE, etBOOL, {&bVerbose},
441 "Generate verbose output in the top file." },
442 { "-nexcl", FALSE, etINT, {&nrexcl},
443 "Number of exclusions" },
444 { "-H14", FALSE, etBOOL, {&bGenerateHH14Interactions},
445 "Use 3rd neighbour interactions for hydrogen atoms" },
446 { "-alldih", FALSE, etBOOL, {&bKeepAllGeneratedDihedrals},
447 "Generate all proper dihedrals" },
448 { "-remdih", FALSE, etBOOL, {&bRemoveDihedralIfWithImproper},
449 "Remove dihedrals on the same bond as an improper" },
450 { "-pairs", FALSE, etBOOL, {&bPairs},
451 "Output 1-4 interactions (pairs) in topology file" },
452 { "-name", FALSE, etSTR, {&molnm},
453 "Name of your molecule" },
454 { "-pbc", FALSE, etBOOL, {&bPBC},
455 "Use periodic boundary conditions." },
456 { "-pdbq", FALSE, etBOOL, {&bUsePDBcharge},
457 "Use the B-factor supplied in a [REF].pdb[ref] file for the atomic charges" },
458 { "-param", FALSE, etBOOL, {&bParam},
459 "Print parameters in the output" },
460 { "-round", FALSE, etBOOL, {&bRound},
461 "Round off measured values" },
462 { "-kb", FALSE, etREAL, {&kb},
463 "Bonded force constant (kJ/mol/nm^2)" },
464 { "-kt", FALSE, etREAL, {&kt},
465 "Angle force constant (kJ/mol/rad^2)" },
466 { "-kp", FALSE, etREAL, {&kp},
467 "Dihedral angle force constant (kJ/mol/rad^2)" }
470 if (!parse_common_args(&argc, argv, 0, NFILE, fnm, asize(pa), pa,
471 asize(desc), desc, asize(bugs), bugs, &oenv))
475 bRTP = opt2bSet("-r", NFILE, fnm);
476 bTOP = opt2bSet("-o", NFILE, fnm);
477 /* C89 requirements mean that these struct members cannot be used in
478 * the declaration of pa. So some temporary variables are needed. */
479 rtp_header_settings.bRemoveDihedralIfWithImproper = bRemoveDihedralIfWithImproper;
480 rtp_header_settings.bGenerateHH14Interactions = bGenerateHH14Interactions;
481 rtp_header_settings.bKeepAllGeneratedDihedrals = bKeepAllGeneratedDihedrals;
482 rtp_header_settings.nrexcl = nrexcl;
486 gmx_fatal(FARGS, "Specify at least one output file");
489 /* Force field selection, interactive or direct */
490 choose_ff(strcmp(ff, "select") == 0 ? nullptr : ff,
491 forcefield, sizeof(forcefield),
492 ffdir, sizeof(ffdir));
494 bOPLS = (strcmp(forcefield, "oplsaa") == 0);
497 mymol.name = gmx_strdup(molnm);
500 /* Read coordinates */
503 read_tps_conf(opt2fn("-f", NFILE, fnm), top, &epbc, &x, nullptr, box, FALSE);
504 t_atoms *atoms = &top->atoms;
506 if (atoms->pdbinfo == nullptr)
508 snew(atoms->pdbinfo, natoms);
511 sprintf(n2t, "%s", ffdir);
512 nm2t = rd_nm2type(n2t, &nnm);
515 gmx_fatal(FARGS, "No or incorrect atomname2type.n2t file found (looking for %s)",
520 printf("There are %d name to type translations in file %s\n", nnm, n2t);
524 dump_nm2type(debug, nnm, nm2t);
526 printf("Generating bonds from distances...\n");
527 snew(nbonds, atoms->nr);
528 mk_bonds(nnm, nm2t, atoms, x, &(plist[F_BONDS]), nbonds, bPBC, box);
530 open_symtab(&symtab);
531 PreprocessingAtomTypes atypes;
532 set_atom_type(&atypes, &symtab, atoms, &(plist[F_BONDS]), nbonds, nnm, nm2t);
534 /* Make Angles and Dihedrals */
535 snew(excls, atoms->nr);
536 printf("Generating angles and dihedrals from bonds...\n");
537 init_nnb(&nnb, atoms->nr, 4);
538 gen_nnb(&nnb, plist);
539 print_nnb(&nnb, "NNB");
540 gen_pad(&nnb, atoms, gmx::arrayRefFromArray(&rtp_header_settings, 1), plist, excls, {}, TRUE);
545 plist[F_LJ14].nr = 0;
548 "There are %4d %s dihedrals, %4d impropers, %4d angles\n"
549 " %4d pairs, %4d bonds and %4d atoms\n",
551 bOPLS ? "Ryckaert-Bellemans" : "proper",
552 plist[F_IDIHS].nr, plist[F_ANGLES].nr,
553 plist[F_LJ14].nr, plist[F_BONDS].nr, atoms->nr);
555 calc_angles_dihs(&plist[F_ANGLES], &plist[F_PDIHS], x, bPBC, box);
557 set_force_const(plist, kb, kt, kp, bRound, bParam);
559 cgnr = set_cgnr(atoms, bUsePDBcharge, &qtot, &mtot);
560 printf("Total charge is %g, total mass is %g\n", qtot, mtot);
569 fp = ftp2FILE(efTOP, NFILE, fnm, "w");
570 print_top_header(fp, ftp2fn(efTOP, NFILE, fnm), TRUE, ffdir, 1.0);
572 write_top(fp, nullptr, mymol.name.c_str(), atoms, FALSE, bts, plist, excls, &atypes,
573 cgnr, rtp_header_settings.nrexcl);
574 print_top_mols(fp, mymol.name.c_str(), ffdir, nullptr, {}, gmx::arrayRefFromArray(&mymol, 1));
580 print_rtp(ftp2fn(efRTP, NFILE, fnm), "Generated by x2top",
581 atoms, plist, &atypes, cgnr);
586 dump_hybridization(debug, atoms, nbonds);
588 close_symtab(&symtab);
590 printf("\nWARNING: topologies generated by %s can not be trusted at face value.\n",
591 output_env_get_program_display_name(oenv));
592 printf(" Please verify atomtypes and charges by comparison to other\n");
593 printf(" topologies.\n");