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51 #include "gromacs/fileio/gmxfio.h"
52 #include "gromacs/gmxpreprocess/fflibutil.h"
53 #include "gromacs/gmxpreprocess/gpp_atomtype.h"
54 #include "gromacs/gmxpreprocess/grompp_impl.h"
55 #include "gromacs/gmxpreprocess/h_db.h"
56 #include "gromacs/gmxpreprocess/notset.h"
57 #include "gromacs/gmxpreprocess/toputil.h"
58 #include "gromacs/utility/cstringutil.h"
59 #include "gromacs/utility/enumerationhelpers.h"
60 #include "gromacs/utility/fatalerror.h"
61 #include "gromacs/utility/futil.h"
62 #include "gromacs/utility/smalloc.h"
63 #include "gromacs/utility/strdb.h"
64 #include "gromacs/utility/stringtoenumvalueconverter.h"
66 #include "hackblock.h"
69 /* use bonded types definitions in hackblock.h */
70 enum class ReplaceType : int
78 static const char* enumValueToString(ReplaceType enumValue)
80 constexpr gmx::EnumerationArray<ReplaceType, const char*> replaceTypeNames = { "replace",
83 return replaceTypeNames[enumValue];
86 template<typename EnumType>
87 static std::optional<EnumType> findTypeFromKeyword(char* keyw)
89 gmx::StringToEnumValueConverter<EnumType, enumValueToString, gmx::StringCompareType::CaseInsensitive, gmx::StripStrings::Yes> converter;
90 return converter.valueFrom(keyw);
93 #define FATAL() gmx_fatal(FARGS, "Reading Termini Database: not enough items on line\n%s", line)
95 static void read_atom(char* line, bool bAdd, std::string* nname, t_atom* a, PreprocessingAtomTypes* atype, int* cgnr)
101 /* This code is messy, because of support for different formats:
102 * for replace: [new name] <atom type> <m> <q> [cgnr (old format)]
103 * for add: <atom type> <m> <q> [cgnr]
105 nr = sscanf(line, "%s %s %s %s %s", buf[0], buf[1], buf[2], buf[3], buf[4]);
107 /* Here there an ambiguity due to the old replace format with cgnr,
108 * which was read for years, but ignored in the rest of the code.
109 * We have to assume that the atom type does not start with a digit
110 * to make a line with 4 entries uniquely interpretable.
112 if (!bAdd && nr == 4 && isdigit(buf[1][0]))
117 if (nr < 3 || nr > 4)
120 "Reading Termini Database: expected %d or %d items of atom data in stead of %d "
139 a->type = *atype->atomTypeFromName(buf[i++]);
140 sscanf(buf[i++], "%lf", &m);
142 sscanf(buf[i++], "%lf", &q);
146 sscanf(buf[i++], "%d", cgnr);
154 static void print_atom(FILE* out, const t_atom& a, PreprocessingAtomTypes* atype)
156 fprintf(out, "\t%s\t%g\t%g\n", *atype->atomNameFromAtomType(a.type), a.m, a.q);
159 static void print_ter_db(const char* ff,
161 gmx::ArrayRef<const MoleculePatchDatabase> tb,
162 PreprocessingAtomTypes* atype)
164 std::string buf = gmx::formatString("%s-%c.tdb", ff, C);
165 FILE* out = gmx_fio_fopen(buf.c_str(), "w");
167 for (const auto& modification : tb)
169 fprintf(out, "[ %s ]\n", modification.name.c_str());
171 if (std::any_of(modification.hack.begin(), modification.hack.end(), [](const auto& mod) {
172 return mod.type() == MoleculePatchType::Replace;
175 fprintf(out, "[ %s ]\n", enumValueToString(ReplaceType::Repl));
176 for (const auto& hack : modification.hack)
178 if (hack.type() == MoleculePatchType::Replace)
180 fprintf(out, "%s\t", hack.oname.c_str());
181 print_atom(out, hack.atom.back(), atype);
185 if (std::any_of(modification.hack.begin(), modification.hack.end(), [](const auto& mod) {
186 return mod.type() == MoleculePatchType::Add;
189 fprintf(out, "[ %s ]\n", enumValueToString(ReplaceType::Add));
190 for (const auto& hack : modification.hack)
192 if (hack.type() == MoleculePatchType::Add)
194 print_ab(out, hack, hack.nname.c_str());
195 print_atom(out, hack.atom.back(), atype);
199 if (std::any_of(modification.hack.begin(), modification.hack.end(), [](const auto& mod) {
200 return mod.type() == MoleculePatchType::Delete;
203 fprintf(out, "[ %s ]\n", enumValueToString(ReplaceType::Del));
204 for (const auto& hack : modification.hack)
206 if (hack.type() == MoleculePatchType::Delete)
208 fprintf(out, "%s\n", hack.oname.c_str());
212 for (auto bt : gmx::EnumerationWrapper<BondedTypes>{})
214 if (!modification.rb[bt].b.empty())
216 fprintf(out, "[ %s ]\n", enumValueToString(bt));
217 for (const auto& b : modification.rb[bt].b)
219 for (int k = 0; k < enumValueToNumIAtoms(bt); k++)
221 fprintf(out, "%s%s", k ? "\t" : "", b.a[k].c_str());
225 fprintf(out, "\t%s", b.s.c_str());
236 static void read_ter_db_file(const char* fn,
237 std::vector<MoleculePatchDatabase>* tbptr,
238 PreprocessingAtomTypes* atype)
240 char filebase[STRLEN];
241 char header[STRLEN], buf[STRLEN], line[STRLEN];
243 fflib_filename_base(fn, filebase, STRLEN);
244 /* Remove the C/N termini extension */
245 char* ptr = strrchr(filebase, '.');
251 FILE* in = fflib_open(fn);
253 std::optional<BondedTypes> btkw;
254 std::optional<ReplaceType> rtkw;
255 get_a_line(in, line, STRLEN);
256 MoleculePatchDatabase* block = nullptr;
259 if (get_header(line, header))
261 /* this is a new block, or a new keyword */
262 btkw = findTypeFromKeyword<BondedTypes>(header);
263 rtkw = findTypeFromKeyword<ReplaceType>(header);
265 if (!btkw.has_value() && !rtkw.has_value())
267 tbptr->emplace_back(MoleculePatchDatabase());
268 block = &tbptr->back();
269 clearModificationBlock(block);
270 block->name = header;
271 block->filebase = filebase;
276 if (block == nullptr)
279 "reading termini database: "
280 "directive expected before line:\n%s\n"
281 "This might be a file in an old format.",
284 /* this is not a header, so it must be data */
285 if (!btkw.has_value())
287 /* this is a hack: add/rename/delete atoms */
288 /* make space for hacks */
289 block->hack.emplace_back(MoleculePatch());
290 MoleculePatch* hack = &block->hack.back();
294 if (*rtkw == ReplaceType::Repl || *rtkw == ReplaceType::Del)
296 if (sscanf(line, "%s%n", buf, &n) != 1)
299 "Reading Termini Database '%s': "
300 "expected atom name on line\n%s",
305 /* we only replace or delete one atom at a time */
308 else if (*rtkw == ReplaceType::Add)
310 read_ab(line, fn, hack);
311 get_a_line(in, line, STRLEN);
316 "unimplemented keyword number %d (%s:%d)",
317 static_cast<int>(*rtkw),
321 if (*rtkw == ReplaceType::Repl || *rtkw == ReplaceType::Add)
323 hack->atom.emplace_back();
324 read_atom(line + n, *rtkw == ReplaceType::Add, &hack->nname, &hack->atom.back(), atype, &hack->cgnr);
325 if (hack->nname.empty())
327 if (!hack->oname.empty())
329 hack->nname = hack->oname;
334 "Reading Termini Database '%s': don't know which name the "
335 "new atom should have on line\n%s",
342 else if (*btkw >= BondedTypes::Bonds && *btkw < BondedTypes::Count)
344 /* this is bonded data: bonds, angles, dihedrals or impropers */
346 block->rb[*btkw].b.emplace_back();
347 BondedInteraction* newBond = &block->rb[*btkw].b.back();
348 for (int j = 0; j < enumValueToNumIAtoms(*btkw); j++)
351 if (sscanf(line + n, "%s%n", buf, &ni) == 1)
358 "Reading Termini Database '%s': expected %d atom names (found "
361 enumValueToNumIAtoms(*btkw),
368 sscanf(line + n, "%s", buf);
374 "Reading Termini Database: Expecting a header at line\n"
379 get_a_line(in, line, STRLEN);
385 int read_ter_db(const char* ffdir, char ter, std::vector<MoleculePatchDatabase>* tbptr, PreprocessingAtomTypes* atype)
387 std::string ext = gmx::formatString(".%c.tdb", ter);
389 /* Search for termini database files.
390 * Do not generate an error when none are found.
392 std::vector<std::string> tdbf = fflib_search_file_end(ffdir, ext.c_str(), FALSE);
394 for (const auto& filename : tdbf)
396 read_ter_db_file(filename.c_str(), tbptr, atype);
401 print_ter_db("new", ter, *tbptr, atype);
404 return tbptr->size();
407 std::vector<MoleculePatchDatabase*> filter_ter(gmx::ArrayRef<MoleculePatchDatabase> tb, const char* resname)
409 // TODO Four years later, no force fields have ever used this, so decide status of this feature
410 /* Since some force fields (e.g. OPLS) needs different
411 * atomtypes for different residues there could be a lot
412 * of entries in the databases for specific residues
413 * (e.g. GLY-NH3+, SER-NH3+, ALA-NH3+).
415 * To reduce the database size, we assume that a terminus specifier liker
417 * [ GLY|SER|ALA-NH3+ ]
419 * would cover all of the three residue types above.
420 * Wildcards (*,?) are not OK. Don't worry about e.g. GLU vs. GLUH since
421 * pdb2gmx only uses the first 3 letters when calling this routine.
423 * To automate this, this routines scans a list of termini
424 * for the residue name "resname" and returns an allocated list of
425 * pointers to the termini that could be applied to the
426 * residue in question. The variable pointed to by nret will
427 * contain the number of valid pointers in the list.
428 * Remember to free the list when you are done with it...
431 auto none_idx = tb.end();
432 std::vector<MoleculePatchDatabase*> list;
434 for (auto it = tb.begin(); it != tb.end(); it++)
436 const char* s = it->name.c_str();
440 if (gmx::equalCaseInsensitive(resname, s, 3))
443 list.push_back(&*it);
447 /* advance to next |-separated field */
454 } while (!found && s != nullptr);
457 /* All residue-specific termini have been added. We might have to fall
458 * back on generic termini, which are characterized by not having
459 * '-' in the name prior to the last position (which indicates charge).
460 * The [ None ] alternative is special since we don't want that
461 * to be the default, so we put it last in the list we return.
463 for (auto it = tb.begin(); it != tb.end(); it++)
465 const char* s = it->name.c_str();
466 if (gmx::equalCaseInsensitive("None", it->name))
472 /* Time to see if there's a generic terminus that matches.
473 Is there a hyphen? */
474 const char* c = strchr(s, '-');
476 /* A conjunction hyphen normally indicates a residue-specific
477 terminus, which is named like "GLY-COOH". A generic terminus
478 won't have a hyphen. */
479 bool bFoundAnyHyphen = (c != nullptr);
480 /* '-' as the last character indicates charge, so if that's
481 the only one found e.g. "COO-", then it was not a conjunction
482 hyphen, so this is a generic terminus */
483 bool bOnlyFoundChargeHyphen = (bFoundAnyHyphen && *(c + 1) == '\0');
484 /* Thus, "GLY-COO-" is not recognized as a generic terminus. */
485 bool bFoundGenericTerminus = !bFoundAnyHyphen || bOnlyFoundChargeHyphen;
486 if (bFoundGenericTerminus)
488 /* Check that we haven't already added a residue-specific version
491 auto found = std::find_if(list.begin(), list.end(), [&s](const MoleculePatchDatabase* b) {
492 return strstr(b->name.c_str(), s) != nullptr;
494 if (found == list.end())
496 list.push_back(&*it);
501 if (none_idx != tb.end())
503 list.push_back(&*none_idx);
510 MoleculePatchDatabase* choose_ter(gmx::ArrayRef<MoleculePatchDatabase*> tb, const char* title)
514 printf("%s\n", title);
516 for (const auto& modification : tb)
518 bool bIsZwitterion = (0 == gmx_wcmatch("*ZWITTERION*", modification->name.c_str()));
519 printf("%2d: %s%s\n",
521 modification->name.c_str(),
522 bIsZwitterion ? " (only use with zwitterions containing exactly one residue)" : "");
527 ret = fscanf(stdin, "%d", &sel);
528 } while ((ret != 1) || (sel < 0) || (sel >= tb.ssize()));