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52 #include "gromacs/commandline/cmdlineoptionsmodule.h"
53 #include "gromacs/fileio/confio.h"
54 #include "gromacs/fileio/filetypes.h"
55 #include "gromacs/fileio/gmxfio.h"
56 #include "gromacs/fileio/pdbio.h"
57 #include "gromacs/gmxlib/conformation_utilities.h"
58 #include "gromacs/gmxpreprocess/fflibutil.h"
59 #include "gromacs/gmxpreprocess/genhydro.h"
60 #include "gromacs/gmxpreprocess/gpp_atomtype.h"
61 #include "gromacs/gmxpreprocess/grompp_impl.h"
62 #include "gromacs/gmxpreprocess/h_db.h"
63 #include "gromacs/gmxpreprocess/hizzie.h"
64 #include "gromacs/gmxpreprocess/pdb2top.h"
65 #include "gromacs/gmxpreprocess/pgutil.h"
66 #include "gromacs/gmxpreprocess/specbond.h"
67 #include "gromacs/gmxpreprocess/ter_db.h"
68 #include "gromacs/gmxpreprocess/toputil.h"
69 #include "gromacs/gmxpreprocess/xlate.h"
70 #include "gromacs/math/vec.h"
71 #include "gromacs/options/basicoptions.h"
72 #include "gromacs/options/filenameoption.h"
73 #include "gromacs/options/ioptionscontainer.h"
74 #include "gromacs/topology/atomprop.h"
75 #include "gromacs/topology/block.h"
76 #include "gromacs/topology/index.h"
77 #include "gromacs/topology/residuetypes.h"
78 #include "gromacs/topology/symtab.h"
79 #include "gromacs/topology/topology.h"
80 #include "gromacs/utility/dir_separator.h"
81 #include "gromacs/utility/exceptions.h"
82 #include "gromacs/utility/fatalerror.h"
83 #include "gromacs/utility/filestream.h"
84 #include "gromacs/utility/loggerbuilder.h"
85 #include "gromacs/utility/path.h"
86 #include "gromacs/utility/smalloc.h"
87 #include "gromacs/utility/strdb.h"
88 #include "gromacs/utility/stringutil.h"
90 #include "hackblock.h"
95 RtpRename(const char* newGmx, const char* newMain, const char* newNter, const char* newCter, const char* newBter) :
113 const char* res2bb_notermini(const std::string& name, gmx::ArrayRef<const RtpRename> rr)
115 /* NOTE: This function returns the main building block name,
116 * it does not take terminal renaming into account.
118 auto found = std::find_if(rr.begin(), rr.end(), [&name](const auto& rename) {
119 return gmx::equalCaseInsensitive(name, rename.gmx);
121 return found != rr.end() ? found->main.c_str() : name.c_str();
124 const char* select_res(int nr,
129 gmx::ArrayRef<const RtpRename> rr)
131 printf("Which %s type do you want for residue %d\n", title, resnr + 1);
132 for (int sel = 0; (sel < nr); sel++)
134 printf("%d. %s (%s)\n", sel, expl[sel], res2bb_notermini(name[sel], rr));
136 printf("\nType a number:");
140 if (scanf("%d", &userSelection) != 1)
142 gmx_fatal(FARGS, "Answer me for res %s %d!", title, resnr + 1);
145 return name[userSelection];
148 const char* get_asptp(int resnr, gmx::ArrayRef<const RtpRename> rr)
156 const char* lh[easpNR] = { "ASP", "ASPH" };
157 const char* expl[easpNR] = { "Not protonated (charge -1)", "Protonated (charge 0)" };
159 return select_res(easpNR, resnr, lh, expl, "ASPARTIC ACID", rr);
162 const char* get_glutp(int resnr, gmx::ArrayRef<const RtpRename> rr)
170 const char* lh[egluNR] = { "GLU", "GLUH" };
171 const char* expl[egluNR] = { "Not protonated (charge -1)", "Protonated (charge 0)" };
173 return select_res(egluNR, resnr, lh, expl, "GLUTAMIC ACID", rr);
176 const char* get_glntp(int resnr, gmx::ArrayRef<const RtpRename> rr)
184 const char* lh[eglnNR] = { "GLN", "QLN" };
185 const char* expl[eglnNR] = { "Not protonated (charge 0)", "Protonated (charge +1)" };
187 return select_res(eglnNR, resnr, lh, expl, "GLUTAMINE", rr);
190 const char* get_lystp(int resnr, gmx::ArrayRef<const RtpRename> rr)
198 const char* lh[elysNR] = { "LYSN", "LYS" };
199 const char* expl[elysNR] = { "Not protonated (charge 0)", "Protonated (charge +1)" };
201 return select_res(elysNR, resnr, lh, expl, "LYSINE", rr);
204 const char* get_argtp(int resnr, gmx::ArrayRef<const RtpRename> rr)
212 const char* lh[eargNR] = { "ARGN", "ARG" };
213 const char* expl[eargNR] = { "Not protonated (charge 0)", "Protonated (charge +1)" };
215 return select_res(eargNR, resnr, lh, expl, "ARGININE", rr);
218 const char* get_histp(int resnr, gmx::ArrayRef<const RtpRename> rr)
220 const char* expl[ehisNR] = { "H on ND1 only", "H on NE2 only", "H on ND1 and NE2",
223 return select_res(ehisNR, resnr, hh, expl, "HISTIDINE", rr);
226 void read_rtprename(const char* fname, FILE* fp, std::vector<RtpRename>* rtprename)
228 char line[STRLEN], buf[STRLEN];
231 while (get_a_line(fp, line, STRLEN))
233 /* line is NULL-terminated and length<STRLEN, so final arg cannot overflow.
234 * For other args, we read up to 6 chars (so we can detect if the length is > 5).
235 * Note that the buffer length has been increased to 7 to allow this,
236 * so we just need to make sure the strings have zero-length initially.
248 int nc = sscanf(line, "%6s %6s %6s %6s %6s %s", gmx, main, nter, cter, bter, buf);
249 RtpRename newEntry(gmx, main, nter, cter, bter);
252 if (nc != 2 && nc != 5)
254 gmx_fatal(FARGS, "Residue renaming database '%s' has %d columns instead of %d or %d",
262 "A line in residue renaming database '%s' has %d columns, while previous "
263 "lines have %d columns",
269 /* This file does not have special termini names, copy them from main */
270 newEntry.nter = newEntry.main;
271 newEntry.cter = newEntry.main;
272 newEntry.bter = newEntry.main;
274 rtprename->push_back(newEntry);
278 std::string search_resrename(gmx::ArrayRef<const RtpRename> rr, const char* name, bool bStart, bool bEnd, bool bCompareFFRTPname)
280 auto found = std::find_if(rr.begin(), rr.end(), [&name, &bCompareFFRTPname](const auto& rename) {
281 return ((!bCompareFFRTPname && (name == rename.gmx))
282 || (bCompareFFRTPname && (name == rename.main)));
286 /* If found in the database, rename this residue's rtp building block,
287 * otherwise keep the old name.
289 if (found != rr.end())
293 newName = found->bter;
297 newName = found->nter;
301 newName = found->cter;
305 newName = found->main;
308 if (newName[0] == '-')
310 gmx_fatal(FARGS, "In the chosen force field there is no residue type for '%s'%s", name,
311 bStart ? (bEnd ? " as a standalone (starting & ending) residue" : " as a starting terminus")
312 : (bEnd ? " as an ending terminus" : ""));
319 void rename_resrtp(t_atoms* pdba,
321 gmx::ArrayRef<const int> r_start,
322 gmx::ArrayRef<const int> r_end,
323 gmx::ArrayRef<const RtpRename> rr,
326 const gmx::MDLogger& logger)
328 bool bFFRTPTERRNM = (getenv("GMX_NO_FFRTP_TER_RENAME") == nullptr);
330 for (int r = 0; r < pdba->nres; r++)
334 for (int j = 0; j < nterpairs; j++)
341 for (int j = 0; j < nterpairs; j++)
349 std::string newName = search_resrename(rr, *pdba->resinfo[r].rtp, bStart, bEnd, false);
351 if (bFFRTPTERRNM && newName.empty() && (bStart || bEnd))
353 /* This is a terminal residue, but the residue name,
354 * currently stored in .rtp, is not a standard residue name,
355 * but probably a force field specific rtp name.
356 * Check if we need to rename it because it is terminal.
358 newName = search_resrename(rr, *pdba->resinfo[r].rtp, bStart, bEnd, true);
361 if (!newName.empty() && newName != *pdba->resinfo[r].rtp)
367 .appendTextFormatted("Changing rtp entry of residue %d %s to '%s'",
368 pdba->resinfo[r].nr, *pdba->resinfo[r].name,
371 pdba->resinfo[r].rtp = put_symtab(symtab, newName.c_str());
376 void pdbres_to_gmxrtp(t_atoms* pdba)
380 for (i = 0; (i < pdba->nres); i++)
382 if (pdba->resinfo[i].rtp == nullptr)
384 pdba->resinfo[i].rtp = pdba->resinfo[i].name;
389 void rename_pdbres(t_atoms* pdba, const char* oldnm, const char* newnm, bool bFullCompare, t_symtab* symtab)
394 for (i = 0; (i < pdba->nres); i++)
396 resnm = *pdba->resinfo[i].name;
397 if ((bFullCompare && (gmx::equalCaseInsensitive(resnm, oldnm)))
398 || (!bFullCompare && strstr(resnm, oldnm) != nullptr))
400 /* Rename the residue name (not the rtp name) */
401 pdba->resinfo[i].name = put_symtab(symtab, newnm);
406 /*! \brief Rename all residues named \c oldnm to \c newnm
408 * Search for residues for which the residue name from the input
409 * configuration file matches \c oldnm, and when found choose the rtp
410 * entry and name of \c newnm.
412 * \todo Refactor this function to accept a lambda that accepts i and
413 * numMatchesFound but always produces \c newnm. Then remove
414 * renameResiduesInteractively by calling this method with suitable
415 * lambdas that capture its parameter \c rr and ignores
416 * numMatchesFound. */
417 void renameResidue(const gmx::MDLogger& logger,
424 int numMatchesFound = 0;
425 for (int i = 0; (i < pdba->nres); i++)
427 /* We have not set the rtp name yet, use the residue name */
428 const char* residueNameInInputConfiguration = *pdba->resinfo[i].name;
429 if ((bFullCompare && (gmx::equalCaseInsensitive(residueNameInInputConfiguration, oldnm)))
430 || (!bFullCompare && strstr(residueNameInInputConfiguration, oldnm) != nullptr))
432 /* Change the rtp building block name */
433 pdba->resinfo[i].rtp = put_symtab(symtab, newnm);
434 pdba->resinfo[i].name = pdba->resinfo[i].rtp;
438 if (numMatchesFound > 0)
442 .appendTextFormatted(
443 "Replaced %d residue%s named %s to the default %s. Use interactive "
444 "selection of protonated residues if that is what you need.",
445 numMatchesFound, numMatchesFound > 1 ? "s" : "", oldnm, newnm);
449 /*! \brief Rename all residues named \c oldnm according to the user's
452 * Search for residues for which the residue name from the input
453 * configuration file matches \c oldnm, and when found choose the rtp
454 * entry and name of the interactive choice from \c gettp.
456 * \todo Remove this function, per todo in \c renameResidue. */
457 void renameResidueInteractively(t_atoms* pdba,
459 const char* gettp(int, gmx::ArrayRef<const RtpRename>),
462 gmx::ArrayRef<const RtpRename> rr)
464 // Search for residues i for which the residue name from the input
465 // configuration file matches oldnm, so it can replaced by the rtp
466 // entry and name of newnm.
467 for (int i = 0; i < pdba->nres; i++)
469 /* We have not set the rtp name yet, use the residue name */
470 char* residueNameInInputConfiguration = *pdba->resinfo[i].name;
471 if ((bFullCompare && (strcmp(residueNameInInputConfiguration, oldnm) == 0))
472 || (!bFullCompare && strstr(residueNameInInputConfiguration, oldnm) != nullptr))
474 const char* interactiveRtpChoice = gettp(i, rr);
475 pdba->resinfo[i].rtp = put_symtab(symtab, interactiveRtpChoice);
476 pdba->resinfo[i].name = pdba->resinfo[i].rtp;
481 void check_occupancy(t_atoms* atoms, const char* filename, bool bVerbose, const gmx::MDLogger& logger)
487 ftp = fn2ftp(filename);
488 if (!atoms->pdbinfo || ((ftp != efPDB) && (ftp != efBRK) && (ftp != efENT)))
490 GMX_LOG(logger.warning).asParagraph().appendTextFormatted("No occupancies in %s", filename);
494 for (i = 0; (i < atoms->nr); i++)
496 if (atoms->pdbinfo[i].occup != 1)
500 GMX_LOG(logger.warning)
502 .appendTextFormatted("Occupancy for atom %s%d-%s is %f rather than 1",
503 *atoms->resinfo[atoms->atom[i].resind].name,
504 atoms->resinfo[atoms->atom[i].resind].nr,
505 *atoms->atomname[i], atoms->pdbinfo[i].occup);
507 if (atoms->pdbinfo[i].occup == 0)
517 if (nzero == atoms->nr)
519 GMX_LOG(logger.warning)
521 .appendTextFormatted(
522 "All occupancy fields zero. This is probably not an X-Ray structure");
524 else if ((nzero > 0) || (nnotone > 0))
526 GMX_LOG(logger.warning)
528 .appendTextFormatted(
529 "there were %d atoms with zero occupancy and %d atoms with "
530 " occupancy unequal to one (out of %d atoms). Check your pdb "
532 nzero, nnotone, atoms->nr);
536 GMX_LOG(logger.warning).asParagraph().appendTextFormatted("All occupancies are one");
541 void write_posres(const char* fn, t_atoms* pdba, real fc)
546 fp = gmx_fio_fopen(fn, "w");
548 "; In this topology include file, you will find position restraint\n"
549 "; entries for all the heavy atoms in your original pdb file.\n"
550 "; This means that all the protons which were added by pdb2gmx are\n"
551 "; not restrained.\n"
553 "[ position_restraints ]\n"
554 "; %4s%6s%8s%8s%8s\n",
555 "atom", "type", "fx", "fy", "fz");
556 for (i = 0; (i < pdba->nr); i++)
558 if (!is_hydrogen(*pdba->atomname[i]) && !is_dummymass(*pdba->atomname[i]))
560 fprintf(fp, "%6d%6d %g %g %g\n", i + 1, 1, fc, fc, fc);
566 int read_pdball(const char* inf,
580 /* Read a pdb file. (containing proteins) */
582 int natom, new_natom, i;
585 printf("Reading %s...\n", inf);
586 readConfAndAtoms(inf, symtab, title, atoms, pbcType, x, nullptr, box);
588 if (atoms->pdbinfo == nullptr)
590 snew(atoms->pdbinfo, atoms->nr);
592 if (fn2ftp(inf) == efPDB)
594 get_pdb_atomnumber(atoms, aps);
599 for (i = 0; i < atoms->nr; i++)
601 if (!is_hydrogen(*atoms->atomname[i]))
603 atoms->atom[new_natom] = atoms->atom[i];
604 atoms->atomname[new_natom] = atoms->atomname[i];
605 atoms->pdbinfo[new_natom] = atoms->pdbinfo[i];
606 copy_rvec((*x)[i], (*x)[new_natom]);
610 atoms->nr = new_natom;
617 printf(" '%s',", *title);
619 printf(" %d atoms\n", natom);
621 /* Rename residues */
622 rename_pdbres(atoms, "HOH", watres, false, symtab);
623 rename_pdbres(atoms, "SOL", watres, false, symtab);
624 rename_pdbres(atoms, "WAT", watres, false, symtab);
626 rename_atoms("xlateat.dat", nullptr, atoms, symtab, {}, true, rt, true, bVerbose);
634 write_sto_conf(outf, *title, atoms, *x, nullptr, *pbcType, box);
640 void process_chain(const gmx::MDLogger& logger,
642 gmx::ArrayRef<gmx::RVec> x,
655 gmx::ArrayRef<const RtpRename> rr)
657 /* Rename aromatics, lys, asp and histidine */
660 renameResidue(logger, pdba, "TYR", "TYRU", false, symtab);
664 renameResidue(logger, pdba, "TRP", "TRPU", false, symtab);
668 renameResidue(logger, pdba, "PHE", "PHEU", false, symtab);
672 renameResidueInteractively(pdba, "LYS", get_lystp, false, symtab, rr);
676 renameResidueInteractively(pdba, "ARG", get_argtp, false, symtab, rr);
680 renameResidueInteractively(pdba, "GLN", get_glntp, false, symtab, rr);
684 renameResidueInteractively(pdba, "ASP", get_asptp, false, symtab, rr);
688 renameResidue(logger, pdba, "ASPH", "ASP", false, symtab);
692 renameResidueInteractively(pdba, "GLU", get_glutp, false, symtab, rr);
696 renameResidue(logger, pdba, "GLUH", "GLU", false, symtab);
701 set_histp(pdba, gmx::as_rvec_array(x.data()), symtab, angle, distance);
705 renameResidueInteractively(pdba, "HIS", get_histp, true, symtab, rr);
708 /* Initialize the rtp builing block names with the residue names
709 * for the residues that have not been processed above.
711 pdbres_to_gmxrtp(pdba);
713 /* Now we have all rtp names set.
714 * The rtp names will conform to Gromacs naming,
715 * unless the input pdb file contained one or more force field specific
716 * rtp names as residue names.
720 /* struct for sorting the atoms from the pdb file */
723 int resnr; /* residue number */
724 int j; /* database order index */
725 int index; /* original atom number */
726 char anm1; /* second letter of atom name */
727 char altloc; /* alternate location indicator */
730 bool pdbicomp(const t_pdbindex& a, const t_pdbindex& b)
732 int d = (a.resnr - b.resnr);
738 d = (a.anm1 - b.anm1);
741 d = (a.altloc - b.altloc);
748 void sort_pdbatoms(gmx::ArrayRef<const PreprocessResidue> restp_chain,
751 t_atoms** newPdbAtoms,
752 std::vector<gmx::RVec>* x,
756 t_atoms* pdba = *pdbaptr;
757 std::vector<gmx::RVec> xnew;
764 for (int i = 0; i < natoms; i++)
766 atomnm = *pdba->atomname[i];
767 const PreprocessResidue* localPpResidue = &restp_chain[pdba->atom[i].resind];
769 std::find_if(localPpResidue->atomname.begin(), localPpResidue->atomname.end(),
770 [&atomnm](char** it) { return gmx::equalCaseInsensitive(atomnm, *it); });
771 if (found == localPpResidue->atomname.end())
773 std::string buf = gmx::formatString(
774 "Atom %s in residue %s %d was not found in rtp entry %s with %d atoms\n"
775 "while sorting atoms.\n%s",
776 atomnm, *pdba->resinfo[pdba->atom[i].resind].name,
777 pdba->resinfo[pdba->atom[i].resind].nr, localPpResidue->resname.c_str(),
778 localPpResidue->natom(),
780 ? "\nFor a hydrogen, this can be a different protonation state, or it\n"
781 "might have had a different number in the PDB file and was rebuilt\n"
782 "(it might for instance have been H3, and we only expected H1 & "
784 "Note that hydrogens might have been added to the entry for the "
786 "Remove this hydrogen or choose a different protonation state to "
788 "Option -ignh will ignore all hydrogens in the input."
790 gmx_fatal(FARGS, "%s", buf.c_str());
792 /* make shadow array to be sorted into indexgroup */
793 pdbi[i].resnr = pdba->atom[i].resind;
794 pdbi[i].j = std::distance(localPpResidue->atomname.begin(), found);
796 pdbi[i].anm1 = atomnm[1];
797 pdbi[i].altloc = pdba->pdbinfo[i].altloc;
799 std::sort(pdbi, pdbi + natoms, pdbicomp);
801 /* pdba is sorted in pdbnew using the pdbi index */
802 std::vector<int> a(natoms);
803 srenew(*newPdbAtoms, 1);
804 init_t_atoms((*newPdbAtoms), natoms, true);
805 (*newPdbAtoms)->nr = pdba->nr;
806 (*newPdbAtoms)->nres = pdba->nres;
807 srenew((*newPdbAtoms)->resinfo, pdba->nres);
808 std::copy(pdba->resinfo, pdba->resinfo + pdba->nres, (*newPdbAtoms)->resinfo);
809 for (int i = 0; i < natoms; i++)
811 (*newPdbAtoms)->atom[i] = pdba->atom[pdbi[i].index];
812 (*newPdbAtoms)->atomname[i] = pdba->atomname[pdbi[i].index];
813 (*newPdbAtoms)->pdbinfo[i] = pdba->pdbinfo[pdbi[i].index];
814 xnew.push_back(x->at(pdbi[i].index));
815 /* make indexgroup in block */
816 a[i] = pdbi[i].index;
821 /* copy the sorted pdbnew back to pdba */
822 *pdbaptr = *newPdbAtoms;
824 add_grp(block, gnames, a, "prot_sort");
828 int remove_duplicate_atoms(t_atoms* pdba, gmx::ArrayRef<gmx::RVec> x, bool bVerbose, const gmx::MDLogger& logger)
830 int i, j, oldnatoms, ndel;
833 GMX_LOG(logger.info).asParagraph().appendTextFormatted("Checking for duplicate atoms....");
834 oldnatoms = pdba->nr;
836 /* NOTE: pdba->nr is modified inside the loop */
837 for (i = 1; (i < pdba->nr); i++)
839 /* compare 'i' and 'i-1', throw away 'i' if they are identical
840 this is a 'while' because multiple alternate locations can be present */
841 while ((i < pdba->nr) && (pdba->atom[i - 1].resind == pdba->atom[i].resind)
842 && (strcmp(*pdba->atomname[i - 1], *pdba->atomname[i]) == 0))
847 ri = &pdba->resinfo[pdba->atom[i].resind];
850 .appendTextFormatted("deleting duplicate atom %4s %s%4d%c",
851 *pdba->atomname[i], *ri->name, ri->nr, ri->ic);
852 if (ri->chainid && (ri->chainid != ' '))
854 printf(" ch %c", ri->chainid);
858 if (pdba->pdbinfo[i].atomnr)
860 printf(" pdb nr %4d", pdba->pdbinfo[i].atomnr);
862 if (pdba->pdbinfo[i].altloc && (pdba->pdbinfo[i].altloc != ' '))
864 printf(" altloc %c", pdba->pdbinfo[i].altloc);
870 /* We can not free, since it might be in the symtab */
871 /* sfree(pdba->atomname[i]); */
872 for (j = i; j < pdba->nr; j++)
874 pdba->atom[j] = pdba->atom[j + 1];
875 pdba->atomname[j] = pdba->atomname[j + 1];
878 pdba->pdbinfo[j] = pdba->pdbinfo[j + 1];
880 copy_rvec(x[j + 1], x[j]);
882 srenew(pdba->atom, pdba->nr);
883 /* srenew(pdba->atomname, pdba->nr); */
884 srenew(pdba->pdbinfo, pdba->nr);
887 if (pdba->nr != oldnatoms)
891 .appendTextFormatted("Now there are %d atoms. Deleted %d duplicates.", pdba->nr, ndel);
897 void checkResidueTypeSanity(t_atoms* pdba, int r0, int r1, ResidueType* rt)
899 std::string startResidueString =
900 gmx::formatString("%s%d", *pdba->resinfo[r0].name, pdba->resinfo[r0].nr);
901 std::string endResidueString =
902 gmx::formatString("%s%d", *pdba->resinfo[r1 - 1].name, pdba->resinfo[r1 - 1].nr);
904 // Check whether all residues in chain have the same chain ID.
905 bool allResiduesHaveSameChainID = true;
906 char chainID0 = pdba->resinfo[r0].chainid;
908 std::string residueString;
910 for (int i = r0 + 1; i < r1; i++)
912 chainID = pdba->resinfo[i].chainid;
913 if (chainID != chainID0)
915 allResiduesHaveSameChainID = false;
916 residueString = gmx::formatString("%s%d", *pdba->resinfo[i].name, pdba->resinfo[i].nr);
921 if (!allResiduesHaveSameChainID)
924 "The chain covering the range %s--%s does not have a consistent chain ID. "
925 "The first residue has ID '%c', while residue %s has ID '%c'.",
926 startResidueString.c_str(), endResidueString.c_str(), chainID0,
927 residueString.c_str(), chainID);
930 // At this point all residues have the same ID. If they are also non-blank
931 // we can be a bit more aggressive and require the types match too.
934 bool allResiduesHaveSameType = true;
936 std::string restype0 = rt->typeOfNamedDatabaseResidue(*pdba->resinfo[r0].name);
938 for (int i = r0 + 1; i < r1; i++)
940 restype = rt->typeOfNamedDatabaseResidue(*pdba->resinfo[i].name);
941 if (!gmx::equalCaseInsensitive(restype, restype0))
943 allResiduesHaveSameType = false;
944 residueString = gmx::formatString("%s%d", *pdba->resinfo[i].name, pdba->resinfo[i].nr);
949 if (!allResiduesHaveSameType)
952 "The residues in the chain %s--%s do not have a consistent type. "
953 "The first residue has type '%s', while residue %s is of type '%s'. "
954 "Either there is a mistake in your chain, or it includes nonstandard "
955 "residue names that have not yet been added to the residuetypes.dat "
956 "file in the GROMACS library directory. If there are other molecules "
957 "such as ligands, they should not have the same chain ID as the "
958 "adjacent protein chain since it's a separate molecule.",
959 startResidueString.c_str(), endResidueString.c_str(), restype0.c_str(),
960 residueString.c_str(), restype.c_str());
965 void find_nc_ter(t_atoms* pdba, int r0, int r1, int* r_start, int* r_end, ResidueType* rt, const gmx::MDLogger& logger)
968 std::optional<std::string> startrestype;
973 int startWarnings = 0;
977 // Check that all residues have the same chain identifier, and if it is
978 // non-blank we also require the residue types to match.
979 checkResidueTypeSanity(pdba, r0, r1, rt);
981 // If we return correctly from checkResidueTypeSanity(), the only
982 // remaining cases where we can have non-matching residue types is if
983 // the chain ID was blank, which could be the case e.g. for a structure
984 // read from a GRO file or other file types without chain information.
985 // In that case we need to be a bit more liberal and detect chains based
986 // on the residue type.
988 // If we get here, the chain ID must be identical for all residues
989 char chainID = pdba->resinfo[r0].chainid;
991 /* Find the starting terminus (typially N or 5') */
992 for (i = r0; i < r1 && *r_start == -1; i++)
994 startrestype = rt->optionalTypeOfNamedDatabaseResidue(*pdba->resinfo[i].name);
999 if (gmx::equalCaseInsensitive(*startrestype, "Protein")
1000 || gmx::equalCaseInsensitive(*startrestype, "DNA")
1001 || gmx::equalCaseInsensitive(*startrestype, "RNA"))
1003 GMX_LOG(logger.info)
1005 .appendTextFormatted("Identified residue %s%d as a starting terminus.",
1006 *pdba->resinfo[i].name, pdba->resinfo[i].nr);
1009 else if (gmx::equalCaseInsensitive(*startrestype, "Ion"))
1013 GMX_LOG(logger.info)
1015 .appendTextFormatted(
1016 "Residue %s%d has type 'Ion', assuming it is not linked into a "
1018 *pdba->resinfo[i].name, pdba->resinfo[i].nr);
1022 GMX_LOG(logger.info)
1024 .appendTextFormatted("Disabling further notes about ions.");
1030 // Either no known residue type, or one not needing special handling
1031 if (startWarnings < 5)
1035 GMX_LOG(logger.warning)
1037 .appendTextFormatted(
1038 "Starting residue %s%d in chain not identified as "
1040 "This chain lacks identifiers, which makes it impossible to do "
1042 "classification of the start/end residues. Here we need to "
1043 "guess this residue "
1044 "should not be part of the chain and instead introduce a "
1045 "break, but that will "
1046 "be catastrophic if they should in fact be linked. Please "
1047 "check your structure, "
1048 "and add %s to residuetypes.dat if this was not correct.",
1049 *pdba->resinfo[i].name, pdba->resinfo[i].nr, *pdba->resinfo[i].name);
1053 GMX_LOG(logger.warning)
1055 .appendTextFormatted(
1056 "No residues in chain starting at %s%d identified as "
1058 "This makes it impossible to link them into a molecule, which "
1060 "correct or a catastrophic error. Please check your structure, "
1062 "necessary residue names to residuetypes.dat if this was not "
1064 *pdba->resinfo[i].name, pdba->resinfo[i].nr);
1067 if (startWarnings == 4)
1069 GMX_LOG(logger.warning)
1071 .appendTextFormatted(
1072 "Disabling further warnings about unidentified residues at start "
1081 /* Go through the rest of the residues, check that they are the same class, and identify the ending terminus. */
1082 for (int i = *r_start; i < r1; i++)
1084 std::optional<std::string> restype =
1085 rt->optionalTypeOfNamedDatabaseResidue(*pdba->resinfo[i].name);
1090 if (gmx::equalCaseInsensitive(*restype, *startrestype) && endWarnings == 0)
1094 else if (gmx::equalCaseInsensitive(*startrestype, "Ion"))
1098 GMX_LOG(logger.info)
1100 .appendTextFormatted(
1101 "Residue %s%d has type 'Ion', assuming it is not linked into a "
1103 *pdba->resinfo[i].name, pdba->resinfo[i].nr);
1107 GMX_LOG(logger.info)
1109 .appendTextFormatted("Disabling further notes about ions.");
1115 // Either no known residue type, or one not needing special handling.
1116 GMX_RELEASE_ASSERT(chainID == ' ', "Chain ID must be blank");
1117 // Otherwise the call to checkResidueTypeSanity() will
1118 // have caught the problem.
1119 if (endWarnings < 5)
1121 GMX_LOG(logger.warning)
1123 .appendTextFormatted(
1124 "Residue %s%d in chain has different type ('%s') from "
1125 "residue %s%d ('%s'). This chain lacks identifiers, which "
1127 "it impossible to do strict classification of the start/end "
1128 "residues. Here we "
1129 "need to guess this residue should not be part of the chain "
1131 "introduce a break, but that will be catastrophic if they "
1132 "should in fact be "
1133 "linked. Please check your structure, and add %s to "
1135 "if this was not correct.",
1136 *pdba->resinfo[i].name, pdba->resinfo[i].nr, restype->c_str(),
1137 *pdba->resinfo[*r_start].name, pdba->resinfo[*r_start].nr,
1138 startrestype->c_str(), *pdba->resinfo[i].name);
1140 if (endWarnings == 4)
1142 GMX_LOG(logger.warning)
1144 .appendTextFormatted(
1145 "Disabling further warnings about unidentified residues at end "
1155 GMX_LOG(logger.info)
1157 .appendTextFormatted("Identified residue %s%d as a ending terminus.",
1158 *pdba->resinfo[*r_end].name, pdba->resinfo[*r_end].nr);
1162 enum class ChainSeparationType : int
1171 const gmx::EnumerationArray<ChainSeparationType, const char*> c_chainSeparationTypeNames = {
1172 { "id_or_ter", "id_and_ter", "ter", "id", "interactive" }
1174 const gmx::EnumerationArray<ChainSeparationType, const char*> c_chainSeparationTypeNotificationMessages = {
1175 { "Splitting chemical chains based on TER records or chain id changing.\n",
1176 "Splitting chemical chains based on TER records and chain id changing.\n",
1177 "Splitting chemical chains based on TER records only (ignoring chain id).\n",
1178 "Splitting chemical chains based on changing chain id only (ignoring TER records).\n",
1179 "Splitting chemical chains interactively.\n" }
1182 void modify_chain_numbers(t_atoms* pdba, ChainSeparationType chainSeparation, const gmx::MDLogger& logger)
1185 char old_prev_chainid;
1186 char old_this_chainid;
1187 int old_prev_chainnum;
1188 int old_this_chainnum;
1190 char select[STRLEN];
1194 const char* prev_atomname;
1195 const char* this_atomname;
1196 const char* prev_resname;
1197 const char* this_resname;
1203 /* The default chain enumeration is based on TER records only */
1204 printf("%s", c_chainSeparationTypeNotificationMessages[chainSeparation]);
1206 old_prev_chainid = '?';
1207 old_prev_chainnum = -1;
1210 this_atomname = nullptr;
1212 this_resname = nullptr;
1216 for (i = 0; i < pdba->nres; i++)
1218 ri = &pdba->resinfo[i];
1219 old_this_chainid = ri->chainid;
1220 old_this_chainnum = ri->chainnum;
1222 prev_atomname = this_atomname;
1223 prev_atomnum = this_atomnum;
1224 prev_resname = this_resname;
1225 prev_resnum = this_resnum;
1226 prev_chainid = this_chainid;
1228 this_atomname = *(pdba->atomname[i]);
1229 this_atomnum = (pdba->pdbinfo != nullptr) ? pdba->pdbinfo[i].atomnr : i + 1;
1230 this_resname = *ri->name;
1231 this_resnum = ri->nr;
1232 this_chainid = ri->chainid;
1234 switch (chainSeparation)
1236 case ChainSeparationType::IdOrTer:
1237 if (old_this_chainid != old_prev_chainid || old_this_chainnum != old_prev_chainnum)
1243 case ChainSeparationType::IdAndTer:
1244 if (old_this_chainid != old_prev_chainid && old_this_chainnum != old_prev_chainnum)
1250 case ChainSeparationType::Id:
1251 if (old_this_chainid != old_prev_chainid)
1257 case ChainSeparationType::Ter:
1258 if (old_this_chainnum != old_prev_chainnum)
1263 case ChainSeparationType::Interactive:
1264 if (old_this_chainid != old_prev_chainid || old_this_chainnum != old_prev_chainnum)
1268 GMX_LOG(logger.info)
1270 .appendTextFormatted(
1271 "Split the chain (and introduce termini) between residue %s%d (chain id '%c', atom %d %s)\
1273 "and residue %s%d (chain id '%c', atom %d %s) ? [n/y]",
1274 prev_resname, prev_resnum, prev_chainid, prev_atomnum,
1275 prev_atomname, this_resname, this_resnum, this_chainid,
1276 this_atomnum, this_atomname);
1278 if (nullptr == fgets(select, STRLEN - 1, stdin))
1280 gmx_fatal(FARGS, "Error reading from stdin");
1283 if (i == 0 || select[0] == 'y')
1289 case ChainSeparationType::Count:
1290 gmx_fatal(FARGS, "Internal inconsistency - this shouldn't happen...");
1292 old_prev_chainid = old_this_chainid;
1293 old_prev_chainnum = old_this_chainnum;
1295 ri->chainnum = new_chainnum;
1299 bool checkChainCyclicity(t_atoms* pdba,
1303 gmx::ArrayRef<const PreprocessResidue> rtpFFDB,
1304 gmx::ArrayRef<const RtpRename> rr,
1305 real long_bond_dist_,
1306 real short_bond_dist_)
1308 int ai = -1, aj = -1;
1309 char* rtpname = *(pdba->resinfo[start_ter].rtp);
1310 std::string newName = search_resrename(rr, rtpname, false, false, false);
1311 if (newName.empty())
1315 auto res = getDatabaseEntry(newName, rtpFFDB);
1316 const char *name_ai, *name_aj;
1318 for (const auto& patch : res->rb[ebtsBONDS].b)
1319 { /* Search backward bond for n/5' terminus */
1320 name_ai = patch.ai().c_str();
1321 name_aj = patch.aj().c_str();
1322 if (name_ai[0] == '-')
1324 aj = search_res_atom(++name_ai, end_ter, pdba, "check", TRUE);
1325 ai = search_res_atom(name_aj, start_ter, pdba, "check", TRUE);
1327 else if (name_aj[0] == '-')
1329 aj = search_res_atom(++name_aj, end_ter, pdba, "check", TRUE);
1330 ai = search_res_atom(name_ai, start_ter, pdba, "check", TRUE);
1332 if (ai >= 0 && aj >= 0)
1338 if (!(ai >= 0 && aj >= 0))
1340 rtpname = *(pdba->resinfo[end_ter].rtp);
1341 newName = search_resrename(rr, rtpname, false, false, false);
1342 if (newName.empty())
1346 res = getDatabaseEntry(newName, rtpFFDB);
1347 for (const auto& patch : res->rb[ebtsBONDS].b)
1349 /* Seach forward bond for c/3' terminus */
1350 name_ai = patch.ai().c_str();
1351 name_aj = patch.aj().c_str();
1353 if (name_ai[0] == '+')
1355 ai = search_res_atom(name_aj, end_ter, pdba, "check", TRUE);
1356 aj = search_res_atom(++name_ai, start_ter, pdba, "check", TRUE);
1358 else if (name_aj[0] == '+')
1360 ai = search_res_atom(name_ai, end_ter, pdba, "check", TRUE);
1361 aj = search_res_atom(++name_aj, start_ter, pdba, "check", TRUE);
1363 if (ai >= 0 && aj >= 0)
1370 if (ai >= 0 && aj >= 0)
1372 real dist = distance2(pdbx[ai], pdbx[aj]);
1373 /* it is better to read bond length from ffbonded.itp */
1374 return (dist < gmx::square(long_bond_dist_) && dist > gmx::square(short_bond_dist_));
1385 char chainnum = ' ';
1388 bool bAllWat = false;
1390 std::vector<int> chainstart;
1397 bool bAllWat = false;
1399 std::vector<int> chainstart;
1400 std::vector<MoleculePatchDatabase*> ntdb;
1401 std::vector<MoleculePatchDatabase*> ctdb;
1402 std::vector<int> r_start;
1403 std::vector<int> r_end;
1405 std::vector<gmx::RVec> x;
1406 std::vector<int> cyclicBondsIndex;
1409 enum class VSitesType : int
1416 const gmx::EnumerationArray<VSitesType, const char*> c_vsitesTypeNames = { { "none", "hydrogens",
1419 enum class WaterType : int
1431 const gmx::EnumerationArray<WaterType, const char*> c_waterTypeNames = {
1432 { "select", "none", "spc", "spce", "tip3p", "tip4p", "tip5p", "tips3p" }
1435 enum class MergeType : int
1442 const gmx::EnumerationArray<MergeType, const char*> c_mergeTypeNames = { { "no", "all",
1453 class pdb2gmx : public ICommandLineOptionsModule
1459 bVsiteAromatics_(FALSE),
1460 chainSeparation_(ChainSeparationType::IdOrTer),
1461 vsitesType_(VSitesType::None),
1462 waterType_(WaterType::Select),
1463 mergeType_(MergeType::No),
1467 gmx::LoggerBuilder builder;
1468 builder.addTargetStream(gmx::MDLogger::LogLevel::Info, &gmx::TextOutputFile::standardOutput());
1469 builder.addTargetStream(gmx::MDLogger::LogLevel::Warning, &gmx::TextOutputFile::standardError());
1470 loggerOwner_ = std::make_unique<LoggerOwner>(builder.build());
1473 // From ICommandLineOptionsModule
1474 void init(CommandLineModuleSettings* /*settings*/) override {}
1476 void initOptions(IOptionsContainer* options, ICommandLineOptionsModuleSettings* settings) override;
1478 void optionsFinished() override;
1496 bool bAllowMissing_;
1500 bool bChargeGroups_;
1510 bool bVsiteAromatics_;
1514 real long_bond_dist_;
1515 real short_bond_dist_;
1517 std::string indexOutputFile_;
1518 std::string outputFile_;
1519 std::string topologyFile_;
1520 std::string includeTopologyFile_;
1521 std::string outputConfFile_;
1522 std::string inputConfFile_;
1523 std::string outFile_;
1526 ChainSeparationType chainSeparation_;
1527 VSitesType vsitesType_;
1528 WaterType waterType_;
1529 MergeType mergeType_;
1532 char forcefield_[STRLEN];
1533 char ffdir_[STRLEN];
1536 std::vector<std::string> incls_;
1537 std::vector<t_mols> mols_;
1539 std::unique_ptr<LoggerOwner> loggerOwner_;
1542 void pdb2gmx::initOptions(IOptionsContainer* options, ICommandLineOptionsModuleSettings* settings)
1544 const char* desc[] = {
1545 "[THISMODULE] reads a [REF].pdb[ref] (or [REF].gro[ref]) file, reads",
1546 "some database files, adds hydrogens to the molecules and generates",
1547 "coordinates in GROMACS (GROMOS), or optionally [REF].pdb[ref], format",
1548 "and a topology in GROMACS format.",
1549 "These files can subsequently be processed to generate a run input file.",
1551 "[THISMODULE] will search for force fields by looking for",
1552 "a [TT]forcefield.itp[tt] file in subdirectories [TT]<forcefield>.ff[tt]",
1553 "of the current working directory and of the GROMACS library directory",
1554 "as inferred from the path of the binary or the [TT]GMXLIB[tt] environment",
1556 "By default the forcefield selection is interactive,",
1557 "but you can use the [TT]-ff[tt] option to specify one of the short names",
1558 "in the list on the command line instead. In that case [THISMODULE] just looks",
1559 "for the corresponding [TT]<forcefield>.ff[tt] directory.",
1561 "After choosing a force field, all files will be read only from",
1562 "the corresponding force field directory.",
1563 "If you want to modify or add a residue types, you can copy the force",
1564 "field directory from the GROMACS library directory to your current",
1565 "working directory. If you want to add new protein residue types,",
1566 "you will need to modify [TT]residuetypes.dat[tt] in the library directory",
1567 "or copy the whole library directory to a local directory and set",
1568 "the environment variable [TT]GMXLIB[tt] to the name of that directory.",
1569 "Check Chapter 5 of the manual for more information about file formats.",
1572 "Note that a [REF].pdb[ref] file is nothing more than a file format, and it",
1573 "need not necessarily contain a protein structure. Every kind of",
1574 "molecule for which there is support in the database can be converted.",
1575 "If there is no support in the database, you can add it yourself.[PAR]",
1577 "The program has limited intelligence, it reads a number of database",
1578 "files, that allow it to make special bonds (Cys-Cys, Heme-His, etc.),",
1579 "if necessary this can be done manually. The program can prompt the",
1580 "user to select which kind of LYS, ASP, GLU, CYS or HIS residue is",
1581 "desired. For Lys the choice is between neutral (two protons on NZ) or",
1582 "protonated (three protons, default), for Asp and Glu unprotonated",
1583 "(default) or protonated, for His the proton can be either on ND1,",
1584 "on NE2 or on both. By default these selections are done automatically.",
1585 "For His, this is based on an optimal hydrogen bonding",
1586 "conformation. Hydrogen bonds are defined based on a simple geometric",
1587 "criterion, specified by the maximum hydrogen-donor-acceptor angle",
1588 "and donor-acceptor distance, which are set by [TT]-angle[tt] and",
1589 "[TT]-dist[tt] respectively.[PAR]",
1591 "The protonation state of N- and C-termini can be chosen interactively",
1592 "with the [TT]-ter[tt] flag. Default termini are ionized (NH3+ and COO-),",
1593 "respectively. Some force fields support zwitterionic forms for chains of",
1594 "one residue, but for polypeptides these options should NOT be selected.",
1595 "The AMBER force fields have unique forms for the terminal residues,",
1596 "and these are incompatible with the [TT]-ter[tt] mechanism. You need",
1597 "to prefix your N- or C-terminal residue names with \"N\" or \"C\"",
1598 "respectively to use these forms, making sure you preserve the format",
1599 "of the coordinate file. Alternatively, use named terminating residues",
1600 "(e.g. ACE, NME).[PAR]",
1602 "The separation of chains is not entirely trivial since the markup",
1603 "in user-generated PDB files frequently varies and sometimes it",
1604 "is desirable to merge entries across a TER record, for instance",
1605 "if you want a disulfide bridge or distance restraints between",
1606 "two protein chains or if you have a HEME group bound to a protein.",
1607 "In such cases multiple chains should be contained in a single",
1608 "[TT]moleculetype[tt] definition.",
1609 "To handle this, [THISMODULE] uses two separate options.",
1610 "First, [TT]-chainsep[tt] allows you to choose when a new chemical chain should",
1611 "start, and termini added when applicable. This can be done based on the",
1612 "existence of TER records, when the chain id changes, or combinations of either",
1613 "or both of these. You can also do the selection fully interactively.",
1614 "In addition, there is a [TT]-merge[tt] option that controls how multiple chains",
1615 "are merged into one moleculetype, after adding all the chemical termini (or not).",
1616 "This can be turned off (no merging), all non-water chains can be merged into a",
1617 "single molecule, or the selection can be done interactively.[PAR]",
1619 "[THISMODULE] will also check the occupancy field of the [REF].pdb[ref] file.",
1620 "If any of the occupancies are not one, indicating that the atom is",
1621 "not resolved well in the structure, a warning message is issued.",
1622 "When a [REF].pdb[ref] file does not originate from an X-ray structure determination",
1623 "all occupancy fields may be zero. Either way, it is up to the user",
1624 "to verify the correctness of the input data (read the article!).[PAR]",
1626 "During processing the atoms will be reordered according to GROMACS",
1627 "conventions. With [TT]-n[tt] an index file can be generated that",
1628 "contains one group reordered in the same way. This allows you to",
1629 "convert a GROMOS trajectory and coordinate file to GROMOS. There is",
1630 "one limitation: reordering is done after the hydrogens are stripped",
1631 "from the input and before new hydrogens are added. This means that",
1632 "you should not use [TT]-ignh[tt].[PAR]",
1634 "The [REF].gro[ref] and [TT].g96[tt] file formats do not support chain",
1635 "identifiers. Therefore it is useful to enter a [REF].pdb[ref] file name at",
1636 "the [TT]-o[tt] option when you want to convert a multi-chain [REF].pdb[ref] file.",
1639 "The option [TT]-vsite[tt] removes hydrogen and fast improper dihedral",
1640 "motions. Angular and out-of-plane motions can be removed by changing",
1641 "hydrogens into virtual sites and fixing angles, which fixes their",
1642 "position relative to neighboring atoms. Additionally, all atoms in the",
1643 "aromatic rings of the standard amino acids (i.e. PHE, TRP, TYR and HIS)",
1644 "can be converted into virtual sites, eliminating the fast improper dihedral",
1645 "fluctuations in these rings (but this feature is deprecated).",
1646 "[BB]Note[bb] that in this case all other hydrogen",
1647 "atoms are also converted to virtual sites. The mass of all atoms that are",
1648 "converted into virtual sites, is added to the heavy atoms.[PAR]",
1649 "Also slowing down of dihedral motion can be done with [TT]-heavyh[tt]",
1650 "done by increasing the hydrogen-mass by a factor of 4. This is also",
1651 "done for water hydrogens to slow down the rotational motion of water.",
1652 "The increase in mass of the hydrogens is subtracted from the bonded",
1653 "(heavy) atom so that the total mass of the system remains the same.",
1655 "As a special case, ring-closed (or cyclic) molecules are considered.",
1656 "[THISMODULE] automatically determines if a cyclic molecule is present",
1657 "by evaluating the distance between the terminal atoms of a given chain.",
1658 "If this distance is greater than the [TT]-sb[tt]",
1659 "(\"Short bond warning distance\", default 0.05 nm)",
1660 "and less than the [TT]-lb[tt] (\"Long bond warning distance\", default 0.25 nm)",
1661 "the molecule is considered to be ring closed and will be processed as such.",
1662 "Please note that this does not detect cyclic bonds over periodic boundaries."
1665 settings->setHelpText(desc);
1667 options->addOption(BooleanOption("newrtp").store(&bNewRTP_).defaultValue(false).hidden().description(
1668 "Write the residue database in new format to [TT]new.rtp[tt]"));
1670 RealOption("lb").store(&long_bond_dist_).defaultValue(0.25).hidden().description("Long bond warning distance"));
1672 RealOption("sb").store(&short_bond_dist_).defaultValue(0.05).hidden().description("Short bond warning distance"));
1673 options->addOption(EnumOption<ChainSeparationType>("chainsep")
1674 .enumValue(c_chainSeparationTypeNames)
1675 .store(&chainSeparation_)
1676 .description("Condition in PDB files when a new chain should be "
1677 "started (adding termini)"));
1678 options->addOption(EnumOption<MergeType>("merge")
1679 .enumValue(c_mergeTypeNames)
1681 .description("Merge multiple chains into a single [moleculetype]"));
1682 options->addOption(StringOption("ff").store(&ff_).defaultValue("select").description(
1683 "Force field, interactive by default. Use [TT]-h[tt] for information."));
1685 EnumOption<WaterType>("water").store(&waterType_).enumValue(c_waterTypeNames).description("Water model to use"));
1686 options->addOption(BooleanOption("inter").store(&bInter_).defaultValue(false).description(
1687 "Set the next 8 options to interactive"));
1688 options->addOption(BooleanOption("ss").store(&bCysMan_).defaultValue(false).description(
1689 "Interactive SS bridge selection"));
1690 options->addOption(BooleanOption("ter").store(&bTerMan_).defaultValue(false).description(
1691 "Interactive termini selection, instead of charged (default)"));
1692 options->addOption(BooleanOption("lys").store(&bLysMan_).defaultValue(false).description(
1693 "Interactive lysine selection, instead of charged"));
1694 options->addOption(BooleanOption("arg").store(&bArgMan_).defaultValue(false).description(
1695 "Interactive arginine selection, instead of charged"));
1696 options->addOption(BooleanOption("asp").store(&bAspMan_).defaultValue(false).description(
1697 "Interactive aspartic acid selection, instead of charged"));
1698 options->addOption(BooleanOption("glu").store(&bGluMan_).defaultValue(false).description(
1699 "Interactive glutamic acid selection, instead of charged"));
1700 options->addOption(BooleanOption("gln").store(&bGlnMan_).defaultValue(false).description(
1701 "Interactive glutamine selection, instead of charged"));
1702 options->addOption(BooleanOption("his").store(&bHisMan_).defaultValue(false).description(
1703 "Interactive histidine selection, instead of checking H-bonds"));
1704 options->addOption(RealOption("angle").store(&angle_).defaultValue(135.0).description(
1705 "Minimum hydrogen-donor-acceptor angle for a H-bond (degrees)"));
1707 RealOption("dist").store(&distance_).defaultValue(0.3).description("Maximum donor-acceptor distance for a H-bond (nm)"));
1708 options->addOption(BooleanOption("una").store(&bUnA_).defaultValue(false).description(
1709 "Select aromatic rings with united CH atoms on phenylalanine, tryptophane and "
1711 options->addOption(BooleanOption("sort").store(&bSort_).defaultValue(true).hidden().description(
1712 "Sort the residues according to database, turning this off is dangerous as charge "
1713 "groups might be broken in parts"));
1715 BooleanOption("ignh").store(&bRemoveH_).defaultValue(false).description("Ignore hydrogen atoms that are in the coordinate file"));
1717 BooleanOption("missing")
1718 .store(&bAllowMissing_)
1719 .defaultValue(false)
1721 "Continue when atoms are missing and bonds cannot be made, dangerous"));
1723 BooleanOption("v").store(&bVerbose_).defaultValue(false).description("Be slightly more verbose in messages"));
1725 RealOption("posrefc").store(&posre_fc_).defaultValue(1000).description("Force constant for position restraints"));
1726 options->addOption(EnumOption<VSitesType>("vsite")
1727 .store(&vsitesType_)
1728 .enumValue(c_vsitesTypeNames)
1729 .description("Convert atoms to virtual sites"));
1730 options->addOption(BooleanOption("heavyh").store(&bHeavyH_).defaultValue(false).description(
1731 "Make hydrogen atoms heavy"));
1733 BooleanOption("deuterate").store(&bDeuterate_).defaultValue(false).description("Change the mass of hydrogens to 2 amu"));
1734 options->addOption(BooleanOption("chargegrp")
1735 .store(&bChargeGroups_)
1737 .description("Use charge groups in the [REF].rtp[ref] file"));
1738 options->addOption(BooleanOption("cmap").store(&bCmap_).defaultValue(true).description(
1739 "Use cmap torsions (if enabled in the [REF].rtp[ref] file)"));
1740 options->addOption(BooleanOption("renum")
1742 .defaultValue(false)
1743 .description("Renumber the residues consecutively in the output"));
1744 options->addOption(BooleanOption("rtpres")
1745 .store(&bRTPresname_)
1746 .defaultValue(false)
1747 .description("Use [REF].rtp[ref] entry names as residue names"));
1748 options->addOption(FileNameOption("f")
1751 .store(&inputConfFile_)
1753 .defaultBasename("protein")
1755 .description("Structure file"));
1756 options->addOption(FileNameOption("o")
1759 .store(&outputConfFile_)
1761 .defaultBasename("conf")
1762 .description("Structure file"));
1763 options->addOption(FileNameOption("p")
1766 .store(&topologyFile_)
1768 .defaultBasename("topol")
1769 .description("Topology file"));
1770 options->addOption(FileNameOption("i")
1773 .store(&includeTopologyFile_)
1775 .defaultBasename("posre")
1776 .description("Include file for topology"));
1777 options->addOption(FileNameOption("n")
1780 .store(&indexOutputFile_)
1781 .storeIsSet(&bIndexSet_)
1782 .defaultBasename("index")
1783 .description("Index file"));
1784 options->addOption(FileNameOption("q")
1788 .storeIsSet(&bOutputSet_)
1789 .defaultBasename("clean")
1791 .description("Structure file"));
1794 void pdb2gmx::optionsFinished()
1796 if (inputConfFile_.empty())
1798 GMX_THROW(InconsistentInputError("You must supply an input file"));
1802 /* if anything changes here, also change description of -inter */
1817 else if (bDeuterate_)
1826 /* Force field selection, interactive or direct */
1827 choose_ff(strcmp(ff_.c_str(), "select") == 0 ? nullptr : ff_.c_str(), forcefield_,
1828 sizeof(forcefield_), ffdir_, sizeof(ffdir_), loggerOwner_->logger());
1830 if (strlen(forcefield_) > 0)
1832 ffname_ = forcefield_;
1833 ffname_[0] = std::toupper(ffname_[0]);
1837 gmx_fatal(FARGS, "Empty forcefield string");
1843 char select[STRLEN];
1844 std::vector<DisulfideBond> ssbonds;
1848 const char* prev_atomname;
1849 const char* this_atomname;
1850 const char* prev_resname;
1851 const char* this_resname;
1856 int prev_chainnumber;
1857 int this_chainnumber;
1858 int this_chainstart;
1859 int prev_chainstart;
1861 const gmx::MDLogger& logger = loggerOwner_->logger();
1863 GMX_LOG(logger.info)
1865 .appendTextFormatted("Using the %s force field in directory %s", ffname_, ffdir_);
1867 choose_watermodel(c_waterTypeNames[waterType_], ffdir_, &watermodel_, logger);
1869 switch (vsitesType_)
1871 case VSitesType::None:
1873 bVsiteAromatics_ = false;
1875 case VSitesType::Hydrogens:
1877 bVsiteAromatics_ = false;
1879 case VSitesType::Aromatics:
1881 bVsiteAromatics_ = true;
1883 case VSitesType::Count:
1884 gmx_fatal(FARGS, "Internal inconsistency: VSitesType is out of range.");
1887 /* Open the symbol table */
1889 open_symtab(&symtab);
1891 /* Residue type database */
1894 /* Read residue renaming database(s), if present */
1895 std::vector<std::string> rrn = fflib_search_file_end(ffdir_, ".r2b", FALSE);
1897 std::vector<RtpRename> rtprename;
1898 for (const auto& filename : rrn)
1900 GMX_LOG(logger.info).asParagraph().appendTextFormatted("going to rename %s", filename.c_str());
1901 FILE* fp = fflib_open(filename);
1902 read_rtprename(filename.c_str(), fp, &rtprename);
1906 /* Add all alternative names from the residue renaming database to the list
1907 of recognized amino/nucleic acids. */
1908 for (const auto& rename : rtprename)
1910 /* Only add names if the 'standard' gromacs/iupac base name was found */
1911 if (auto restype = rt.optionalTypeOfNamedDatabaseResidue(rename.gmx))
1913 rt.addResidue(rename.main, *restype);
1914 rt.addResidue(rename.nter, *restype);
1915 rt.addResidue(rename.cter, *restype);
1916 rt.addResidue(rename.bter, *restype);
1923 if (watermodel_ != nullptr && (strstr(watermodel_, "4p") || strstr(watermodel_, "4P")))
1927 else if (watermodel_ != nullptr && (strstr(watermodel_, "5p") || strstr(watermodel_, "5P")))
1937 char* title = nullptr;
1941 int natom = read_pdball(inputConfFile_.c_str(), bOutputSet_, outFile_.c_str(), &title, &pdba_all,
1942 &pdbx, &pbcType, box, bRemoveH_, &symtab, &rt, watres, &aps, bVerbose_);
1946 std::string message = formatString("No atoms found in pdb file %s\n", inputConfFile_.c_str());
1947 GMX_THROW(InconsistentInputError(message));
1950 GMX_LOG(logger.info).asParagraph().appendTextFormatted("Analyzing pdb file");
1951 int nwaterchain = 0;
1953 modify_chain_numbers(&pdba_all, chainSeparation_, logger);
1955 int nchainmerges = 0;
1957 this_atomname = nullptr;
1959 this_resname = nullptr;
1962 this_chainnumber = -1;
1963 this_chainstart = 0;
1964 /* Keep the compiler happy */
1965 prev_chainstart = 0;
1968 std::vector<t_pdbchain> pdb_ch;
1971 bool bMerged = false;
1972 for (int i = 0; (i < natom); i++)
1974 ri = &pdba_all.resinfo[pdba_all.atom[i].resind];
1976 /* TODO this should live in a helper object, and consolidate
1977 that with code in modify_chain_numbers */
1978 prev_atomname = this_atomname;
1979 prev_atomnum = this_atomnum;
1980 prev_resname = this_resname;
1981 prev_resnum = this_resnum;
1982 prev_chainid = this_chainid;
1983 prev_chainnumber = this_chainnumber;
1986 prev_chainstart = this_chainstart;
1989 this_atomname = *pdba_all.atomname[i];
1990 this_atomnum = (pdba_all.pdbinfo != nullptr) ? pdba_all.pdbinfo[i].atomnr : i + 1;
1991 this_resname = *ri->name;
1992 this_resnum = ri->nr;
1993 this_chainid = ri->chainid;
1994 this_chainnumber = ri->chainnum;
1996 bWat_ = gmx::equalCaseInsensitive(*ri->name, watres);
1998 if ((i == 0) || (this_chainnumber != prev_chainnumber) || (bWat_ != bPrevWat_))
2002 "Must have pdbinfo from reading a PDB file if chain number is changing");
2003 this_chainstart = pdba_all.atom[i].resind;
2005 if (i > 0 && !bWat_)
2007 if (!strncmp(c_mergeTypeNames[mergeType_], "int", 3))
2009 GMX_LOG(logger.info)
2011 .appendTextFormatted(
2012 "Merge chain ending with residue %s%d (chain id '%c', atom %d "
2013 "%s) and chain starting with "
2014 "residue %s%d (chain id '%c', atom %d %s) into a single "
2015 "moleculetype (keeping termini)? [n/y]",
2016 prev_resname, prev_resnum, prev_chainid, prev_atomnum,
2017 prev_atomname, this_resname, this_resnum, this_chainid,
2018 this_atomnum, this_atomname);
2020 if (nullptr == fgets(select, STRLEN - 1, stdin))
2022 gmx_fatal(FARGS, "Error reading from stdin");
2024 bMerged = (select[0] == 'y');
2026 else if (!strncmp(c_mergeTypeNames[mergeType_], "all", 3))
2034 pdb_ch[numChains - 1].chainstart[pdb_ch[numChains - 1].nterpairs] =
2035 pdba_all.atom[i].resind - prev_chainstart;
2036 pdb_ch[numChains - 1].nterpairs++;
2037 pdb_ch[numChains - 1].chainstart.resize(pdb_ch[numChains - 1].nterpairs + 1);
2042 /* set natom for previous chain */
2045 pdb_ch[numChains - 1].natom = i - pdb_ch[numChains - 1].start;
2052 /* check if chain identifier was used before */
2053 for (int j = 0; (j < numChains); j++)
2055 if (pdb_ch[j].chainid != ' ' && pdb_ch[j].chainid == ri->chainid)
2057 GMX_LOG(logger.warning)
2059 .appendTextFormatted(
2060 "Chain identifier '%c' is used in two non-sequential "
2062 "They will be treated as separate chains unless you "
2063 "reorder your file.",
2067 t_pdbchain newChain;
2068 newChain.chainid = ri->chainid;
2069 newChain.chainnum = ri->chainnum;
2071 newChain.bAllWat = bWat_;
2074 newChain.nterpairs = 0;
2078 newChain.nterpairs = 1;
2080 newChain.chainstart.resize(newChain.nterpairs + 1);
2081 /* modified [numChains] to [0] below */
2082 newChain.chainstart[0] = 0;
2083 pdb_ch.push_back(newChain);
2089 pdb_ch.back().natom = natom - pdb_ch.back().start;
2091 /* set all the water blocks at the end of the chain */
2092 std::vector<int> swap_index(numChains);
2094 for (int i = 0; i < numChains; i++)
2096 if (!pdb_ch[i].bAllWat)
2102 for (int i = 0; i < numChains; i++)
2104 if (pdb_ch[i].bAllWat)
2110 if (nwaterchain > 1)
2112 GMX_LOG(logger.info)
2114 .appendTextFormatted("Moved all the water blocks to the end");
2118 std::vector<t_chain> chains(numChains);
2119 /* copy pdb data and x for all chains */
2120 for (int i = 0; (i < numChains); i++)
2122 int si = swap_index[i];
2123 chains[i].chainid = pdb_ch[si].chainid;
2124 chains[i].chainnum = pdb_ch[si].chainnum;
2125 chains[i].bAllWat = pdb_ch[si].bAllWat;
2126 chains[i].nterpairs = pdb_ch[si].nterpairs;
2127 chains[i].chainstart = pdb_ch[si].chainstart;
2128 chains[i].ntdb.clear();
2129 chains[i].ctdb.clear();
2130 chains[i].r_start.resize(pdb_ch[si].nterpairs);
2131 chains[i].r_end.resize(pdb_ch[si].nterpairs);
2133 snew(chains[i].pdba, 1);
2134 init_t_atoms(chains[i].pdba, pdb_ch[si].natom, true);
2135 for (j = 0; j < chains[i].pdba->nr; j++)
2137 chains[i].pdba->atom[j] = pdba_all.atom[pdb_ch[si].start + j];
2138 chains[i].pdba->atomname[j] = put_symtab(&symtab, *pdba_all.atomname[pdb_ch[si].start + j]);
2139 chains[i].pdba->pdbinfo[j] = pdba_all.pdbinfo[pdb_ch[si].start + j];
2140 chains[i].x.emplace_back(pdbx[pdb_ch[si].start + j]);
2142 /* Re-index the residues assuming that the indices are continuous */
2143 int k = chains[i].pdba->atom[0].resind;
2144 int nres = chains[i].pdba->atom[chains[i].pdba->nr - 1].resind - k + 1;
2145 chains[i].pdba->nres = nres;
2146 for (int j = 0; j < chains[i].pdba->nr; j++)
2148 chains[i].pdba->atom[j].resind -= k;
2150 srenew(chains[i].pdba->resinfo, nres);
2151 for (int j = 0; j < nres; j++)
2153 chains[i].pdba->resinfo[j] = pdba_all.resinfo[k + j];
2154 chains[i].pdba->resinfo[j].name = put_symtab(&symtab, *pdba_all.resinfo[k + j].name);
2155 /* make all chain identifiers equal to that of the chain */
2156 chains[i].pdba->resinfo[j].chainid = pdb_ch[si].chainid;
2160 if (nchainmerges > 0)
2162 GMX_LOG(logger.info)
2164 .appendTextFormatted("Merged chains into joint molecule definitions at %d places.",
2168 GMX_LOG(logger.info)
2170 .appendTextFormatted(
2171 "There are %d chains and %d blocks of water and "
2172 "%d residues with %d atoms",
2173 numChains - nwaterchain, nwaterchain, pdba_all.nres, natom);
2175 GMX_LOG(logger.info)
2177 .appendTextFormatted(" %5s %4s %6s", "chain", "#res", "#atoms");
2178 for (int i = 0; (i < numChains); i++)
2180 GMX_LOG(logger.info)
2182 .appendTextFormatted(" %d '%c' %5d %6d %s\n", i + 1,
2183 chains[i].chainid ? chains[i].chainid : '-', chains[i].pdba->nres,
2184 chains[i].pdba->nr, chains[i].bAllWat ? "(only water)" : "");
2187 check_occupancy(&pdba_all, inputConfFile_.c_str(), bVerbose_, logger);
2189 /* Read atomtypes... */
2190 PreprocessingAtomTypes atype = read_atype(ffdir_, &symtab);
2192 /* read residue database */
2193 GMX_LOG(logger.info).asParagraph().appendTextFormatted("Reading residue database... (%s)", forcefield_);
2194 std::vector<std::string> rtpf = fflib_search_file_end(ffdir_, ".rtp", true);
2195 std::vector<PreprocessResidue> rtpFFDB;
2196 for (const auto& filename : rtpf)
2198 readResidueDatabase(filename, &rtpFFDB, &atype, &symtab, logger, false);
2202 /* Not correct with multiple rtp input files with different bonded types */
2203 FILE* fp = gmx_fio_fopen("new.rtp", "w");
2204 print_resall(fp, rtpFFDB, atype);
2208 /* read hydrogen database */
2209 std::vector<MoleculePatchDatabase> ah;
2210 read_h_db(ffdir_, &ah);
2212 /* Read Termini database... */
2213 std::vector<MoleculePatchDatabase> ntdb;
2214 std::vector<MoleculePatchDatabase> ctdb;
2215 std::vector<MoleculePatchDatabase*> tdblist;
2216 int nNtdb = read_ter_db(ffdir_, 'n', &ntdb, &atype);
2217 int nCtdb = read_ter_db(ffdir_, 'c', &ctdb, &atype);
2219 FILE* top_file = gmx_fio_fopen(topologyFile_.c_str(), "w");
2221 print_top_header(top_file, topologyFile_.c_str(), FALSE, ffdir_, mHmult_);
2224 std::vector<gmx::RVec> x;
2225 /* new pdb datastructure for sorting. */
2226 t_atoms** sortAtoms = nullptr;
2227 t_atoms** localAtoms = nullptr;
2228 snew(sortAtoms, numChains);
2229 snew(localAtoms, numChains);
2230 for (int chain = 0; (chain < numChains); chain++)
2232 cc = &(chains[chain]);
2234 /* set pdba, natom and nres to the current chain */
2237 natom = cc->pdba->nr;
2238 int nres = cc->pdba->nres;
2240 if (cc->chainid && (cc->chainid != ' '))
2242 GMX_LOG(logger.info)
2244 .appendTextFormatted("Processing chain %d '%c' (%d atoms, %d residues)",
2245 chain + 1, cc->chainid, natom, nres);
2249 GMX_LOG(logger.info)
2251 .appendTextFormatted("Processing chain %d (%d atoms, %d residues)", chain + 1,
2255 process_chain(logger, pdba, x, bUnA_, bUnA_, bUnA_, bLysMan_, bAspMan_, bGluMan_, bHisMan_,
2256 bArgMan_, bGlnMan_, angle_, distance_, &symtab, rtprename);
2258 cc->chainstart[cc->nterpairs] = pdba->nres;
2260 for (int i = 0; i < cc->nterpairs; i++)
2262 find_nc_ter(pdba, cc->chainstart[i], cc->chainstart[i + 1], &(cc->r_start[j]),
2263 &(cc->r_end[j]), &rt, logger);
2264 if (cc->r_start[j] >= 0 && cc->r_end[j] >= 0)
2266 if (checkChainCyclicity(pdba, pdbx, cc->r_start[j], cc->r_end[j], rtpFFDB,
2267 rtprename, long_bond_dist_, short_bond_dist_))
2269 cc->cyclicBondsIndex.push_back(cc->r_start[j]);
2270 cc->cyclicBondsIndex.push_back(cc->r_end[j]);
2271 cc->r_start[j] = -1;
2281 if (cc->nterpairs == 0 && cc->cyclicBondsIndex.empty())
2283 GMX_LOG(logger.info)
2285 .appendTextFormatted(
2286 "Problem with chain definition, or missing terminal residues. "
2287 "This chain does not appear to contain a recognized chain molecule. "
2288 "If this is incorrect, you can edit residuetypes.dat to modify the "
2292 /* Check for disulfides and other special bonds */
2293 ssbonds = makeDisulfideBonds(pdba, gmx::as_rvec_array(x.data()), bCysMan_, bVerbose_);
2295 if (!rtprename.empty())
2297 rename_resrtp(pdba, cc->nterpairs, cc->r_start, cc->r_end, rtprename, &symtab, bVerbose_, logger);
2300 for (int i = 0; i < cc->nterpairs; i++)
2303 * We first apply a filter so we only have the
2304 * termini that can be applied to the residue in question
2305 * (or a generic terminus if no-residue specific is available).
2307 /* First the N terminus */
2310 tdblist = filter_ter(ntdb, *pdba->resinfo[cc->r_start[i]].name);
2311 if (tdblist.empty())
2313 GMX_LOG(logger.info)
2315 .appendTextFormatted(
2316 "No suitable end (N or 5') terminus found in database - "
2317 "assuming this residue "
2318 "is already in a terminus-specific form and skipping terminus "
2320 cc->ntdb.push_back(nullptr);
2324 if (bTerMan_ && !tdblist.empty())
2326 sprintf(select, "Select start terminus type for %s-%d",
2327 *pdba->resinfo[cc->r_start[i]].name, pdba->resinfo[cc->r_start[i]].nr);
2328 cc->ntdb.push_back(choose_ter(tdblist, select));
2332 cc->ntdb.push_back(tdblist[0]);
2335 printf("Start terminus %s-%d: %s\n", *pdba->resinfo[cc->r_start[i]].name,
2336 pdba->resinfo[cc->r_start[i]].nr, (cc->ntdb[i])->name.c_str());
2342 cc->ntdb.push_back(nullptr);
2345 /* And the C terminus */
2348 tdblist = filter_ter(ctdb, *pdba->resinfo[cc->r_end[i]].name);
2349 if (tdblist.empty())
2351 GMX_LOG(logger.info)
2353 .appendTextFormatted(
2354 "No suitable end (C or 3') terminus found in database - "
2355 "assuming this residue"
2356 "is already in a terminus-specific form and skipping terminus "
2358 cc->ctdb.push_back(nullptr);
2362 if (bTerMan_ && !tdblist.empty())
2364 sprintf(select, "Select end terminus type for %s-%d",
2365 *pdba->resinfo[cc->r_end[i]].name, pdba->resinfo[cc->r_end[i]].nr);
2366 cc->ctdb.push_back(choose_ter(tdblist, select));
2370 cc->ctdb.push_back(tdblist[0]);
2372 printf("End terminus %s-%d: %s\n", *pdba->resinfo[cc->r_end[i]].name,
2373 pdba->resinfo[cc->r_end[i]].nr, (cc->ctdb[i])->name.c_str());
2379 cc->ctdb.push_back(nullptr);
2382 std::vector<MoleculePatchDatabase> hb_chain;
2383 /* lookup hackblocks and rtp for all residues */
2384 std::vector<PreprocessResidue> restp_chain;
2385 get_hackblocks_rtp(&hb_chain, &restp_chain, rtpFFDB, pdba->nres, pdba->resinfo, cc->nterpairs,
2386 &symtab, cc->ntdb, cc->ctdb, cc->r_start, cc->r_end, bAllowMissing_, logger);
2387 /* ideally, now we would not need the rtp itself anymore, but do
2388 everything using the hb and restp arrays. Unfortunately, that
2389 requires some re-thinking of code in gen_vsite.c, which I won't
2390 do now :( AF 26-7-99 */
2392 rename_atoms(nullptr, ffdir_, pdba, &symtab, restp_chain, false, &rt, false, bVerbose_);
2394 match_atomnames_with_rtp(restp_chain, hb_chain, pdba, &symtab, x, bVerbose_, logger);
2399 t_blocka* block = new_blocka();
2401 sort_pdbatoms(restp_chain, natom, &pdba, &sortAtoms[chain], &x, block, &gnames);
2402 remove_duplicate_atoms(pdba, x, bVerbose_, logger);
2407 GMX_LOG(logger.warning)
2409 .appendTextFormatted(
2410 "With the -remh option the generated "
2411 "index file (%s) might be useless "
2412 "(the index file is generated before hydrogens are added)",
2413 indexOutputFile_.c_str());
2415 write_index(indexOutputFile_.c_str(), block, gnames, false, 0);
2417 for (int i = 0; i < block->nr; i++)
2427 GMX_LOG(logger.warning)
2429 .appendTextFormatted(
2430 "Without sorting no check for duplicate atoms can be done");
2433 /* Generate Hydrogen atoms (and termini) in the sequence */
2434 GMX_LOG(logger.info)
2436 .appendTextFormatted(
2437 "Generating any missing hydrogen atoms and/or adding termini.");
2438 add_h(&pdba, &localAtoms[chain], &x, ah, &symtab, cc->nterpairs, cc->ntdb, cc->ctdb,
2439 cc->r_start, cc->r_end, bAllowMissing_, cc->cyclicBondsIndex);
2440 GMX_LOG(logger.info)
2442 .appendTextFormatted("Now there are %d residues with %d atoms", pdba->nres, pdba->nr);
2444 /* make up molecule name(s) */
2446 int k = (cc->nterpairs > 0 && cc->r_start[0] >= 0) ? cc->r_start[0] : 0;
2448 std::string restype = rt.typeOfNamedDatabaseResidue(*pdba->resinfo[k].name);
2450 std::string molname;
2458 this_chainid = cc->chainid;
2460 /* Add the chain id if we have one */
2461 if (this_chainid != ' ')
2463 suffix.append(formatString("_chain_%c", this_chainid));
2466 /* Check if there have been previous chains with the same id */
2468 for (int k = 0; k < chain; k++)
2470 if (cc->chainid == chains[k].chainid)
2475 /* Add the number for this chain identifier if there are multiple copies */
2478 suffix.append(formatString("%d", nid_used + 1));
2481 if (suffix.length() > 0)
2483 molname.append(restype);
2484 molname.append(suffix);
2491 std::string itp_fn = topologyFile_;
2493 std::string posre_fn = includeTopologyFile_;
2494 if ((numChains - nwaterchain > 1) && !cc->bAllWat)
2497 printf("Chain time...\n");
2498 // construct the itp file name
2499 itp_fn = stripSuffixIfPresent(itp_fn, ".top");
2501 itp_fn.append(molname);
2502 itp_fn.append(".itp");
2503 // now do the same for posre
2504 posre_fn = stripSuffixIfPresent(posre_fn, ".itp");
2505 posre_fn.append("_");
2506 posre_fn.append(molname);
2507 posre_fn.append(".itp");
2508 if (posre_fn == itp_fn)
2510 posre_fn = Path::concatenateBeforeExtension(posre_fn, "_pr");
2512 incls_.emplace_back();
2513 incls_.back() = itp_fn;
2514 itp_file_ = gmx_fio_fopen(itp_fn.c_str(), "w");
2521 mols_.emplace_back();
2524 mols_.back().name = "SOL";
2525 mols_.back().nr = pdba->nres;
2529 mols_.back().name = molname;
2530 mols_.back().nr = 1;
2535 print_top_comment(itp_file_, itp_fn.c_str(), ffdir_, true);
2541 top_file2 = nullptr;
2545 top_file2 = itp_file_;
2549 top_file2 = top_file;
2552 pdb2top(top_file2, posre_fn.c_str(), molname.c_str(), pdba, &x, &atype, &symtab, rtpFFDB,
2553 restp_chain, hb_chain, bAllowMissing_, bVsites_, bVsiteAromatics_, ffdir_, mHmult_,
2554 ssbonds, long_bond_dist_, short_bond_dist_, bDeuterate_, bChargeGroups_, bCmap_,
2555 bRenumRes_, bRTPresname_, cc->cyclicBondsIndex, logger);
2559 write_posres(posre_fn.c_str(), pdba, posre_fc_);
2564 gmx_fio_fclose(itp_file_);
2567 /* pdba and natom have been reassigned somewhere so: */
2572 if (watermodel_ == nullptr)
2574 for (int chain = 0; chain < numChains; chain++)
2576 if (chains[chain].bAllWat)
2578 auto message = formatString(
2579 "You have chosen not to include a water model, "
2580 "but there is water in the input file. Select a "
2581 "water model or remove the water from your input file.");
2582 GMX_THROW(InconsistentInputError(message));
2588 std::string waterFile = formatString("%s%c%s.itp", ffdir_, DIR_SEPARATOR, watermodel_);
2589 if (!fflib_fexist(waterFile))
2591 auto message = formatString(
2592 "The topology file '%s' for the selected water "
2593 "model '%s' can not be found in the force field "
2594 "directory. Select a different water model.",
2595 waterFile.c_str(), watermodel_);
2596 GMX_THROW(InconsistentInputError(message));
2600 print_top_mols(top_file, title, ffdir_, watermodel_, incls_, mols_);
2601 gmx_fio_fclose(top_file);
2603 /* now merge all chains back together */
2606 for (int i = 0; (i < numChains); i++)
2608 natom += chains[i].pdba->nr;
2609 nres += chains[i].pdba->nres;
2613 init_t_atoms(atoms, natom, false);
2614 for (int i = 0; i < atoms->nres; i++)
2616 sfree(atoms->resinfo[i].name);
2619 srenew(atoms->resinfo, nres);
2623 for (int i = 0; (i < numChains); i++)
2627 GMX_LOG(logger.info)
2629 .appendTextFormatted("Including chain %d in system: %d atoms %d residues",
2630 i + 1, chains[i].pdba->nr, chains[i].pdba->nres);
2632 for (int j = 0; (j < chains[i].pdba->nr); j++)
2634 atoms->atom[k] = chains[i].pdba->atom[j];
2635 atoms->atom[k].resind += l; /* l is processed nr of residues */
2636 atoms->atomname[k] = chains[i].pdba->atomname[j];
2637 atoms->resinfo[atoms->atom[k].resind].chainid = chains[i].chainid;
2638 x.push_back(chains[i].x[j]);
2641 for (int j = 0; (j < chains[i].pdba->nres); j++)
2643 atoms->resinfo[l] = chains[i].pdba->resinfo[j];
2646 atoms->resinfo[l].name = atoms->resinfo[l].rtp;
2650 done_atom(chains[i].pdba);
2655 GMX_LOG(logger.info)
2657 .appendTextFormatted("Now there are %d atoms and %d residues", k, l);
2658 print_sums(atoms, true, logger);
2662 GMX_LOG(logger.info).asParagraph().appendTextFormatted("Writing coordinate file...");
2663 clear_rvec(box_space);
2666 make_new_box(atoms->nr, gmx::as_rvec_array(x.data()), box, box_space, false);
2668 write_sto_conf(outputConfFile_.c_str(), title, atoms, gmx::as_rvec_array(x.data()), nullptr,
2671 done_symtab(&symtab);
2672 done_atom(&pdba_all);
2674 for (int chain = 0; chain < numChains; chain++)
2676 sfree(sortAtoms[chain]);
2677 sfree(localAtoms[chain]);
2685 GMX_LOG(logger.info)
2687 .appendTextFormatted("\t\t--------- PLEASE NOTE ------------");
2688 GMX_LOG(logger.info)
2690 .appendTextFormatted("You have successfully generated a topology from: %s.",
2691 inputConfFile_.c_str());
2692 if (watermodel_ != nullptr)
2694 GMX_LOG(logger.info)
2696 .appendTextFormatted("The %s force field and the %s water model are used.", ffname_,
2702 GMX_LOG(logger.info).asParagraph().appendTextFormatted("The %s force field is used.", ffname_);
2704 GMX_LOG(logger.info)
2706 .appendTextFormatted("\t\t--------- ETON ESAELP ------------");
2713 const char pdb2gmxInfo::name[] = "pdb2gmx";
2714 const char pdb2gmxInfo::shortDescription[] =
2715 "Convert coordinate files to topology and FF-compliant coordinate files";
2716 ICommandLineOptionsModulePointer pdb2gmxInfo::create()
2718 return std::make_unique<pdb2gmx>();