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50 #include "gromacs/gmxpreprocess/fflibutil.h"
51 #include "gromacs/gmxpreprocess/gpp_atomtype.h"
52 #include "gromacs/gmxpreprocess/grompp_impl.h"
53 #include "gromacs/gmxpreprocess/notset.h"
54 #include "gromacs/gmxpreprocess/pgutil.h"
55 #include "gromacs/topology/atoms.h"
56 #include "gromacs/topology/symtab.h"
57 #include "gromacs/utility/cstringutil.h"
58 #include "gromacs/utility/fatalerror.h"
59 #include "gromacs/utility/futil.h"
60 #include "gromacs/utility/logger.h"
61 #include "gromacs/utility/smalloc.h"
62 #include "gromacs/utility/strdb.h"
64 #include "hackblock.h"
66 PreprocessingAtomTypes read_atype(const char* ffdir, t_symtab* tab)
69 char buf[STRLEN], name[STRLEN];
73 std::vector<std::string> files = fflib_search_file_end(ffdir, ".atp", TRUE);
75 PreprocessingAtomTypes at;
77 for (const auto& filename : files)
79 in = fflib_open(filename);
82 /* Skip blank or comment-only lines */
85 if (fgets2(buf, STRLEN, in) != nullptr)
90 } while ((feof(in) == 0) && strlen(buf) == 0);
92 if (sscanf(buf, "%s%lf", name, &m) == 2)
95 at.addType(tab, *a, name, InteractionOfType({}, {}), 0, 0);
99 gmx_fatal(FARGS, "Invalid atomtype format: '%s'", buf);
108 static void print_resatoms(FILE* out, const PreprocessingAtomTypes& atype, const PreprocessResidue& rtpDBEntry)
110 fprintf(out, "[ %s ]\n", rtpDBEntry.resname.c_str());
111 fprintf(out, " [ atoms ]\n");
113 for (int j = 0; (j < rtpDBEntry.natom()); j++)
115 int tp = rtpDBEntry.atom[j].type;
116 const char* tpnm = atype.atomNameFromAtomType(tp);
119 gmx_fatal(FARGS, "Incorrect atomtype (%d)", tp);
121 fprintf(out, "%6s %6s %8.3f %6d\n", *(rtpDBEntry.atomname[j]), tpnm,
122 rtpDBEntry.atom[j].q, rtpDBEntry.cgnr[j]);
126 static bool read_atoms(FILE* in, char* line, PreprocessResidue* r0, t_symtab* tab, PreprocessingAtomTypes* atype)
129 char buf[256], buf1[256];
134 r0->atomname.clear();
136 while (get_a_line(in, line, STRLEN) && (strchr(line, '[') == nullptr))
138 if (sscanf(line, "%s%s%lf%d", buf, buf1, &q, &cg) != 4)
142 r0->atomname.push_back(put_symtab(tab, buf));
143 r0->atom.emplace_back();
144 r0->atom.back().q = q;
145 r0->cgnr.push_back(cg);
146 int j = atype->atomTypeFromName(buf1);
150 "Atom type %s (residue %s) not found in atomtype "
152 buf1, r0->resname.c_str());
154 r0->atom.back().type = j;
155 r0->atom.back().m = atype->atomMassFromAtomType(j);
161 static bool read_bondeds(int bt, FILE* in, char* line, PreprocessResidue* rtpDBEntry)
165 while (get_a_line(in, line, STRLEN) && (strchr(line, '[') == nullptr))
169 rtpDBEntry->rb[bt].b.emplace_back();
170 BondedInteraction* newBond = &rtpDBEntry->rb[bt].b.back();
171 for (int j = 0; j < btsNiatoms[bt]; j++)
173 if (sscanf(line + n, "%s%n", str, &ni) == 1)
183 while (isspace(line[n]))
188 newBond->s = line + n;
194 static void print_resbondeds(FILE* out, int bt, const PreprocessResidue& rtpDBEntry)
196 if (!rtpDBEntry.rb[bt].b.empty())
198 fprintf(out, " [ %s ]\n", btsNames[bt]);
200 for (const auto& b : rtpDBEntry.rb[bt].b)
202 for (int j = 0; j < btsNiatoms[bt]; j++)
204 fprintf(out, "%6s ", b.a[j].c_str());
208 fprintf(out, " %s", b.s.c_str());
215 static void check_rtp(gmx::ArrayRef<const PreprocessResidue> rtpDBEntry,
216 const std::string& libfn,
217 const gmx::MDLogger& logger)
219 /* check for double entries, assuming list is already sorted */
220 for (auto it = rtpDBEntry.begin() + 1; it != rtpDBEntry.end(); it++)
223 if (gmx::equalCaseInsensitive(prev->resname, it->resname))
225 GMX_LOG(logger.warning)
227 .appendTextFormatted("Double entry %s in file %s", it->resname.c_str(), libfn.c_str());
232 static int get_bt(char* header)
236 for (i = 0; i < ebtsNR; i++)
238 if (gmx_strcasecmp(btsNames[i], header) == 0)
246 /* print all the ebtsNR type numbers */
247 static void print_resall_header(FILE* out, gmx::ArrayRef<const PreprocessResidue> rtpDBEntry)
249 fprintf(out, "[ bondedtypes ]\n");
251 "; bonds angles dihedrals impropers all_dihedrals nr_exclusions HH14 "
253 fprintf(out, " %5d %6d %9d %9d %14d %14d %14d %14d\n\n", rtpDBEntry[0].rb[0].type,
254 rtpDBEntry[0].rb[1].type, rtpDBEntry[0].rb[2].type, rtpDBEntry[0].rb[3].type,
255 static_cast<int>(rtpDBEntry[0].bKeepAllGeneratedDihedrals), rtpDBEntry[0].nrexcl,
256 static_cast<int>(rtpDBEntry[0].bGenerateHH14Interactions),
257 static_cast<int>(rtpDBEntry[0].bRemoveDihedralIfWithImproper));
261 static void print_resall_log(const gmx::MDLogger& logger, gmx::ArrayRef<const PreprocessResidue> rtpDBEntry)
263 GMX_LOG(logger.info).asParagraph().appendTextFormatted("[ bondedtypes ]");
266 .appendTextFormatted(
267 "; bonds angles dihedrals impropers all_dihedrals nr_exclusions HH14 "
271 .appendTextFormatted(
272 " %5d %6d %9d %9d %14d %14d %14d %14d", rtpDBEntry[0].rb[0].type,
273 rtpDBEntry[0].rb[1].type, rtpDBEntry[0].rb[2].type, rtpDBEntry[0].rb[3].type,
274 static_cast<int>(rtpDBEntry[0].bKeepAllGeneratedDihedrals),
275 rtpDBEntry[0].nrexcl, static_cast<int>(rtpDBEntry[0].bGenerateHH14Interactions),
276 static_cast<int>(rtpDBEntry[0].bRemoveDihedralIfWithImproper));
280 void print_resall(FILE* out, gmx::ArrayRef<const PreprocessResidue> rtpDBEntry, const PreprocessingAtomTypes& atype)
282 if (rtpDBEntry.empty())
287 print_resall_header(out, rtpDBEntry);
289 for (const auto& r : rtpDBEntry)
293 print_resatoms(out, atype, r);
294 for (int bt = 0; bt < ebtsNR; bt++)
296 print_resbondeds(out, bt, r);
302 void readResidueDatabase(const std::string& rrdb,
303 std::vector<PreprocessResidue>* rtpDBEntry,
304 PreprocessingAtomTypes* atype,
306 const gmx::MDLogger& logger,
307 bool bAllowOverrideRTP)
310 char filebase[STRLEN], line[STRLEN], header[STRLEN];
312 int dum1, dum2, dum3;
313 bool bNextResidue, bError;
315 fflib_filename_base(rrdb.c_str(), filebase, STRLEN);
317 in = fflib_open(rrdb);
319 PreprocessResidue header_settings;
321 /* these bonded parameters will overwritten be when *
322 * there is a [ bondedtypes ] entry in the .rtp file */
323 header_settings.rb[ebtsBONDS].type = 1; /* normal bonds */
324 header_settings.rb[ebtsANGLES].type = 1; /* normal angles */
325 header_settings.rb[ebtsPDIHS].type = 1; /* normal dihedrals */
326 header_settings.rb[ebtsIDIHS].type = 2; /* normal impropers */
327 header_settings.rb[ebtsEXCLS].type = 1; /* normal exclusions */
328 header_settings.rb[ebtsCMAP].type = 1; /* normal cmap torsions */
330 header_settings.bKeepAllGeneratedDihedrals = FALSE;
331 header_settings.nrexcl = 3;
332 header_settings.bGenerateHH14Interactions = TRUE;
333 header_settings.bRemoveDihedralIfWithImproper = TRUE;
335 /* Column 5 & 6 aren't really bonded types, but we include
336 * them here to avoid introducing a new section:
337 * Column 5 : This controls the generation of dihedrals from the bonding.
338 * All possible dihedrals are generated automatically. A value of
339 * 1 here means that all these are retained. A value of
340 * 0 here requires generated dihedrals be removed if
341 * * there are any dihedrals on the same central atoms
342 * specified in the residue topology, or
343 * * there are other identical generated dihedrals
344 * sharing the same central atoms, or
345 * * there are other generated dihedrals sharing the
346 * same central bond that have fewer hydrogen atoms
347 * Column 6: Number of bonded neighbors to exclude.
348 * Column 7: Generate 1,4 interactions between two hydrogen atoms
349 * Column 8: Remove proper dihedrals if centered on the same bond
350 * as an improper dihedral
352 get_a_line(in, line, STRLEN);
353 if (!get_header(line, header))
355 gmx_fatal(FARGS, "in .rtp file at line:\n%s\n", line);
357 if (gmx::equalCaseInsensitive("bondedtypes", header, 5))
359 get_a_line(in, line, STRLEN);
360 if ((nparam = sscanf(line, "%d %d %d %d %d %d %d %d", &header_settings.rb[ebtsBONDS].type,
361 &header_settings.rb[ebtsANGLES].type,
362 &header_settings.rb[ebtsPDIHS].type, &header_settings.rb[ebtsIDIHS].type,
363 &dum1, &header_settings.nrexcl, &dum2, &dum3))
366 gmx_fatal(FARGS, "need 4 to 8 parameters in the header of .rtp file %s at line:\n%s\n",
369 header_settings.bKeepAllGeneratedDihedrals = (dum1 != 0);
370 header_settings.bGenerateHH14Interactions = (dum2 != 0);
371 header_settings.bRemoveDihedralIfWithImproper = (dum3 != 0);
372 get_a_line(in, line, STRLEN);
377 .appendTextFormatted("Using default: not generating all possible dihedrals");
378 header_settings.bKeepAllGeneratedDihedrals = FALSE;
384 .appendTextFormatted("Using default: excluding 3 bonded neighbors");
385 header_settings.nrexcl = 3;
391 .appendTextFormatted("Using default: generating 1,4 H--H interactions");
392 header_settings.bGenerateHH14Interactions = TRUE;
396 GMX_LOG(logger.warning)
398 .appendTextFormatted(
399 "Using default: removing proper dihedrals found on the same bond as a "
401 header_settings.bRemoveDihedralIfWithImproper = TRUE;
406 GMX_LOG(logger.warning)
408 .appendTextFormatted(
409 "Reading .rtp file without '[ bondedtypes ]' directive, "
410 "Will proceed as if the entry was:");
411 print_resall_log(logger, gmx::arrayRefFromArray(&header_settings, 1));
413 /* We don't know the current size of rrtp, but simply realloc immediately */
414 auto oldArrayEnd = rtpDBEntry->end();
417 /* Initialise rtp entry structure */
418 rtpDBEntry->push_back(header_settings);
419 PreprocessResidue* res = &rtpDBEntry->back();
420 if (!get_header(line, header))
422 gmx_fatal(FARGS, "in .rtp file at line:\n%s\n", line);
424 res->resname = header;
425 res->filebase = filebase;
427 get_a_line(in, line, STRLEN);
429 bNextResidue = FALSE;
432 if (!get_header(line, header))
441 /* header is an bonded directive */
442 bError = !read_bondeds(bt, in, line, res);
444 else if (gmx::equalCaseInsensitive("atoms", header, 5))
446 /* header is the atoms directive */
447 bError = !read_atoms(in, line, res, tab, atype);
451 /* else header must be a residue name */
457 gmx_fatal(FARGS, "in .rtp file in residue %s at line:\n%s\n", res->resname.c_str(), line);
459 } while ((feof(in) == 0) && !bNextResidue);
461 if (res->natom() == 0)
463 gmx_fatal(FARGS, "No atoms found in .rtp file in residue %s\n", res->resname.c_str());
466 auto found = std::find_if(rtpDBEntry->begin(), rtpDBEntry->end() - 1,
467 [&res](const PreprocessResidue& entry) {
468 return gmx::equalCaseInsensitive(entry.resname, res->resname);
471 if (found != rtpDBEntry->end() - 1)
473 if (found >= oldArrayEnd)
475 gmx_fatal(FARGS, "Found a second entry for '%s' in '%s'", res->resname.c_str(),
478 if (bAllowOverrideRTP)
480 GMX_LOG(logger.warning)
482 .appendTextFormatted(
483 "Found another rtp entry for '%s' in '%s',"
484 " ignoring this entry and keeping the one from '%s.rtp'",
485 res->resname.c_str(), rrdb.c_str(), found->filebase.c_str());
486 /* We should free all the data for this entry.
487 * The current code gives a lot of dangling pointers.
489 rtpDBEntry->erase(rtpDBEntry->end() - 1);
494 "Found rtp entries for '%s' in both '%s' and '%s'. If you want the first "
495 "definition to override the second one, set the -rtpo option of pdb2gmx.",
496 res->resname.c_str(), found->filebase.c_str(), rrdb.c_str());
502 std::sort(rtpDBEntry->begin(), rtpDBEntry->end(), [](const PreprocessResidue& a, const PreprocessResidue& b) {
503 return std::lexicographical_compare(
504 a.resname.begin(), a.resname.end(), b.resname.begin(), b.resname.end(),
505 [](const char& c1, const char& c2) { return std::toupper(c1) < std::toupper(c2); });
508 check_rtp(*rtpDBEntry, rrdb, logger);
511 /************************************************************
515 ***********************************************************/
516 static bool is_sign(char c)
518 return (c == '+' || c == '-');
521 /* Compares if the strins match except for a sign at the end
522 * of (only) one of the two.
524 static int neq_str_sign(const char* a1, const char* a2)
528 l1 = static_cast<int>(strlen(a1));
529 l2 = static_cast<int>(strlen(a2));
530 lm = std::min(l1, l2);
532 if (lm >= 1 && ((l1 == l2 + 1 && is_sign(a1[l1 - 1])) || (l2 == l1 + 1 && is_sign(a2[l2 - 1])))
533 && gmx::equalCaseInsensitive(a1, a2, lm))
543 std::string searchResidueDatabase(const std::string& key,
544 gmx::ArrayRef<const PreprocessResidue> rtpDBEntry,
545 const gmx::MDLogger& logger)
547 int nbest, best, besti;
552 /* We want to match at least one character */
554 for (auto it = rtpDBEntry.begin(); it != rtpDBEntry.end(); it++)
556 if (gmx::equalCaseInsensitive(key, it->resname))
558 besti = std::distance(rtpDBEntry.begin(), it);
564 /* Allow a mismatch of at most a sign character (with warning) */
565 int n = neq_str_sign(key.c_str(), it->resname.c_str());
566 if (n >= best && n + 1 >= gmx::index(key.length()) && n + 1 >= gmx::index(it->resname.length()))
572 bestbuf = rtpDBEntry[besti].resname;
576 bestbuf.append(" or ");
577 bestbuf.append(it->resname);
584 besti = std::distance(rtpDBEntry.begin(), it);
592 gmx_fatal(FARGS, "Residue '%s' not found in residue topology database, looks a bit like %s",
593 key.c_str(), bestbuf.c_str());
595 else if (besti == -1)
597 gmx_fatal(FARGS, "Residue '%s' not found in residue topology database", key.c_str());
599 if (!gmx::equalCaseInsensitive(rtpDBEntry[besti].resname, key))
601 GMX_LOG(logger.warning)
603 .appendTextFormatted(
604 "'%s' not found in residue topology database, "
605 "trying to use '%s'",
606 key.c_str(), rtpDBEntry[besti].resname.c_str());
609 return rtpDBEntry[besti].resname;
612 gmx::ArrayRef<const PreprocessResidue>::const_iterator
613 getDatabaseEntry(const std::string& rtpname, gmx::ArrayRef<const PreprocessResidue> rtpDBEntry)
615 auto found = std::find_if(rtpDBEntry.begin(), rtpDBEntry.end(),
616 [&rtpname](const PreprocessResidue& entry) {
617 return gmx::equalCaseInsensitive(rtpname, entry.resname);
619 if (found == rtpDBEntry.end())
621 /* This should never happen, since searchResidueDatabase should have been called
622 * before calling getDatabaseEntry.
624 gmx_fatal(FARGS, "Residue type '%s' not found in residue topology database", rtpname.c_str());