2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 2010,2011,2012,2013,2014,2015, by the GROMACS development team, led by
5 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
6 * and including many others, as listed in the AUTHORS file in the
7 * top-level source directory and at http://www.gromacs.org.
9 * GROMACS is free software; you can redistribute it and/or
10 * modify it under the terms of the GNU Lesser General Public License
11 * as published by the Free Software Foundation; either version 2.1
12 * of the License, or (at your option) any later version.
14 * GROMACS is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 * Lesser General Public License for more details.
19 * You should have received a copy of the GNU Lesser General Public
20 * License along with GROMACS; if not, see
21 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
24 * If you want to redistribute modifications to GROMACS, please
25 * consider that scientific software is very special. Version
26 * control is crucial - bugs must be traceable. We will be happy to
27 * consider code for inclusion in the official distribution, but
28 * derived work must not be called official GROMACS. Details are found
29 * in the README & COPYING files - if they are missing, get the
30 * official version at http://www.gromacs.org.
32 * To help us fund GROMACS development, we humbly ask that you cite
33 * the research papers on the package. Check out http://www.gromacs.org.
37 * Implements gmx::SelectionCollection.
39 * \author Teemu Murtola <teemu.murtola@gmail.com>
40 * \ingroup module_selection
44 #include "selectioncollection.h"
52 #include <boost/shared_ptr.hpp>
54 #include "gromacs/fileio/trx.h"
55 #include "gromacs/legacyheaders/oenv.h"
56 #include "gromacs/onlinehelp/helpmanager.h"
57 #include "gromacs/onlinehelp/helpwritercontext.h"
58 #include "gromacs/options/basicoptions.h"
59 #include "gromacs/options/options.h"
60 #include "gromacs/selection/selection.h"
61 #include "gromacs/selection/selhelp.h"
62 #include "gromacs/topology/topology.h"
63 #include "gromacs/utility/exceptions.h"
64 #include "gromacs/utility/file.h"
65 #include "gromacs/utility/filestream.h"
66 #include "gromacs/utility/gmxassert.h"
67 #include "gromacs/utility/smalloc.h"
68 #include "gromacs/utility/stringutil.h"
75 #include "selectioncollection-impl.h"
77 #include "selmethod.h"
83 /********************************************************************
84 * SelectionCollection::Impl
87 SelectionCollection::Impl::Impl()
88 : maxAtomIndex_(0), debugLevel_(0), bExternalGroupsSet_(false), grps_(NULL)
93 gmx_ana_index_clear(&sc_.gall);
95 sc_.symtab.reset(new SelectionParserSymbolTable);
96 gmx_ana_selmethod_register_defaults(sc_.symtab.get());
100 SelectionCollection::Impl::~Impl()
103 // The tree must be freed before the SelectionData objects, since the
104 // tree may hold references to the position data in SelectionData.
107 for (int i = 0; i < sc_.nvars; ++i)
109 sfree(sc_.varstrs[i]);
112 gmx_ana_index_deinit(&sc_.gall);
115 _gmx_sel_mempool_destroy(sc_.mempool);
121 SelectionCollection::Impl::clearSymbolTable()
131 * Reads a single selection line from stdin.
133 * \param[in] infile File to read from (typically File::standardInput()).
134 * \param[in] bInteractive Whether to print interactive prompts.
135 * \param[out] line The read line in stored here.
136 * \returns true if something was read, false if at end of input.
138 * Handles line continuation, reading also the continuing line(s) in one call.
140 bool promptLine(File *infile, bool bInteractive, std::string *line)
144 fprintf(stderr, "> ");
146 if (!infile->readLineWithTrailingSpace(line))
150 while (endsWith(*line, "\\\n"))
152 line->resize(line->length() - 2);
155 fprintf(stderr, "... ");
158 // Return value ignored, buffer remains empty and works correctly
159 // if there is nothing to read.
160 infile->readLineWithTrailingSpace(&buffer);
161 line->append(buffer);
163 if (endsWith(*line, "\n"))
165 line->resize(line->length() - 1);
167 else if (bInteractive)
169 fprintf(stderr, "\n");
175 * Helper function for tokenizing the input and pushing them to the parser.
177 * \param scanner Tokenizer data structure.
178 * \param parserState Parser data structure.
179 * \param[in] bInteractive Whether to operate in interactive mode.
181 * Repeatedly reads tokens using \p scanner and pushes them to the parser with
182 * \p parserState until there is no more input, or until enough input is given
183 * (only in interactive mode).
185 int runParserLoop(yyscan_t scanner, _gmx_sel_yypstate *parserState,
188 int status = YYPUSH_MORE;
194 int token = _gmx_sel_yylex(&value, &location, scanner);
201 // Empty commands cause the interactive parser to print out
202 // status information. This avoids producing those unnecessarily,
203 // e.g., from "resname RA;;".
204 if (prevToken == CMD_SEP && token == CMD_SEP)
210 status = _gmx_sel_yypush_parse(parserState, token, &value, &location, scanner);
212 while (status == YYPUSH_MORE);
213 _gmx_sel_lexer_rethrow_exception_if_occurred(scanner);
218 * Print current status in response to empty line in interactive input.
220 * \param[in] sc Selection collection data structure.
221 * \param[in] grps Available index groups.
222 * \param[in] firstSelection Index of first selection from this interactive
224 * \param[in] maxCount Maximum number of selections.
225 * \param[in] context Context to print for what the selections are for.
226 * \param[in] bFirst Whether this is the header that is printed before
229 * Prints the available index groups and currently provided selections.
231 void printCurrentStatus(gmx_ana_selcollection_t *sc, gmx_ana_indexgrps_t *grps,
232 size_t firstSelection, int maxCount,
233 const std::string &context, bool bFirst)
237 std::fprintf(stderr, "Available static index groups:\n");
238 gmx_ana_indexgrps_print(stderr, grps, 0);
240 std::fprintf(stderr, "Specify ");
243 std::fprintf(stderr, "any number of selections");
245 else if (maxCount == 1)
247 std::fprintf(stderr, "a selection");
251 std::fprintf(stderr, "%d selections", maxCount);
253 std::fprintf(stderr, "%s%s:\n",
254 context.empty() ? "" : " ", context.c_str());
256 "(one per line, <enter> for status/groups, 'help' for help%s)\n",
257 maxCount < 0 ? ", Ctrl-D to end" : "");
258 if (!bFirst && (sc->nvars > 0 || sc->sel.size() > firstSelection))
260 std::fprintf(stderr, "Currently provided selections:\n");
261 for (int i = 0; i < sc->nvars; ++i)
263 std::fprintf(stderr, " %s\n", sc->varstrs[i]);
265 for (size_t i = firstSelection; i < sc->sel.size(); ++i)
267 std::fprintf(stderr, " %2d. %s\n",
268 static_cast<int>(i - firstSelection + 1),
269 sc->sel[i]->selectionText());
274 = maxCount - static_cast<int>(sc->sel.size() - firstSelection);
275 std::fprintf(stderr, "(%d more selection%s required)\n",
276 remaining, remaining > 1 ? "s" : "");
282 * Prints selection help in interactive selection input.
284 * \param[in] sc Selection collection data structure.
285 * \param[in] line Line of user input requesting help (starting with `help`).
287 * Initializes the selection help if not yet initialized, and finds the help
288 * topic based on words on the input line.
290 void printHelp(gmx_ana_selcollection_t *sc, const std::string &line)
292 if (sc->rootHelp.get() == NULL)
294 sc->rootHelp = createSelectionHelpTopic();
296 HelpWriterContext context(&TextOutputFile::standardError(),
297 eHelpOutputFormat_Console);
298 HelpManager manager(*sc->rootHelp, context);
301 std::vector<std::string> topic = splitString(line);
302 std::vector<std::string>::const_iterator value;
303 // First item in the list is the 'help' token.
304 for (value = topic.begin() + 1; value != topic.end(); ++value)
306 manager.enterTopic(*value);
309 catch (const InvalidInputError &ex)
311 fprintf(stderr, "%s\n", ex.what());
314 manager.writeCurrentTopic();
318 * Helper function that runs the parser once the tokenizer has been
321 * \param[in,out] scanner Scanner data structure.
322 * \param[in] bStdIn Whether to use a line-based reading
323 * algorithm designed for interactive input.
324 * \param[in] maxnr Maximum number of selections to parse
325 * (if -1, parse as many as provided by the user).
326 * \param[in] context Context to print for what the selections are for.
327 * \returns Vector of parsed selections.
328 * \throws std::bad_alloc if out of memory.
329 * \throws InvalidInputError if there is a parsing error.
331 * Used internally to implement parseFromStdin(), parseFromFile() and
334 SelectionList runParser(yyscan_t scanner, bool bStdIn, int maxnr,
335 const std::string &context)
337 boost::shared_ptr<void> scannerGuard(scanner, &_gmx_sel_free_lexer);
338 gmx_ana_selcollection_t *sc = _gmx_sel_lexer_selcollection(scanner);
339 gmx_ana_indexgrps_t *grps = _gmx_sel_lexer_indexgrps(scanner);
341 size_t oldCount = sc->sel.size();
343 boost::shared_ptr<_gmx_sel_yypstate> parserState(
344 _gmx_sel_yypstate_new(), &_gmx_sel_yypstate_delete);
347 File &stdinFile(File::standardInput());
348 const bool bInteractive = _gmx_sel_is_lexer_interactive(scanner);
351 printCurrentStatus(sc, grps, oldCount, maxnr, context, true);
355 while (promptLine(&stdinFile, bInteractive, &line))
359 line = stripString(line);
362 printCurrentStatus(sc, grps, oldCount, maxnr, context, false);
365 if (startsWith(line, "help")
366 && (line[4] == 0 || std::isspace(line[4])))
373 _gmx_sel_set_lex_input_str(scanner, line.c_str());
374 status = runParserLoop(scanner, parserState.get(), true);
375 if (status != YYPUSH_MORE)
377 // TODO: Check if there is more input, and issue an
378 // error/warning if some input was ignored.
379 goto early_termination;
384 status = _gmx_sel_yypush_parse(parserState.get(), 0, NULL,
387 // TODO: Remove added selections from the collection if parsing failed?
388 _gmx_sel_lexer_rethrow_exception_if_occurred(scanner);
390 GMX_RELEASE_ASSERT(status == 0,
391 "Parser errors should have resulted in an exception");
395 int status = runParserLoop(scanner, parserState.get(), false);
396 GMX_RELEASE_ASSERT(status == 0,
397 "Parser errors should have resulted in an exception");
400 scannerGuard.reset();
401 int nr = sc->sel.size() - oldCount;
402 if (maxnr > 0 && nr != maxnr)
405 = formatString("Too few selections provided; got %d, expected %d",
407 GMX_THROW(InvalidInputError(message));
410 SelectionList result;
411 SelectionDataList::const_iterator i;
413 for (i = sc->sel.begin() + oldCount; i != sc->sel.end(); ++i)
415 result.push_back(Selection(i->get()));
421 * Checks that index groups have valid atom indices.
423 * \param[in] root Root of selection tree to process.
424 * \param[in] natoms Maximum number of atoms that the selections are set
426 * \param errors Object for reporting any error messages.
427 * \throws std::bad_alloc if out of memory.
429 * Recursively checks the selection tree for index groups.
430 * Each found group is checked that it only contains atom indices that match
431 * the topology/maximum number of atoms set for the selection collection.
432 * Any issues are reported to \p errors.
434 void checkExternalGroups(const SelectionTreeElementPointer &root,
436 ExceptionInitializer *errors)
438 if (root->type == SEL_CONST && root->v.type == GROUP_VALUE)
442 root->checkIndexGroup(natoms);
444 catch (const UserInputError &)
446 errors->addCurrentExceptionAsNested();
450 SelectionTreeElementPointer child = root->child;
453 checkExternalGroups(child, natoms, errors);
461 void SelectionCollection::Impl::resolveExternalGroups(
462 const SelectionTreeElementPointer &root,
463 ExceptionInitializer *errors)
466 if (root->type == SEL_GROUPREF)
470 root->resolveIndexGroupReference(grps_, sc_.gall.isize);
472 catch (const UserInputError &)
474 errors->addCurrentExceptionAsNested();
478 SelectionTreeElementPointer child = root->child;
481 resolveExternalGroups(child, errors);
482 root->flags |= (child->flags & SEL_UNSORTED);
488 /********************************************************************
489 * SelectionCollection
492 SelectionCollection::SelectionCollection()
498 SelectionCollection::~SelectionCollection()
504 SelectionCollection::initOptions(Options *options)
506 const char * const debug_levels[]
507 = { "no", "basic", "compile", "eval", "full" };
509 bool bAllowNonAtomOutput = false;
510 SelectionDataList::const_iterator iter;
511 for (iter = impl_->sc_.sel.begin(); iter != impl_->sc_.sel.end(); ++iter)
513 const internal::SelectionData &sel = **iter;
514 if (!sel.hasFlag(efSelection_OnlyAtoms))
516 bAllowNonAtomOutput = true;
520 const char *const *postypes = PositionCalculationCollection::typeEnumValues;
521 options->addOption(StringOption("selrpos")
522 .enumValueFromNullTerminatedArray(postypes)
523 .store(&impl_->rpost_).defaultValue(postypes[0])
524 .description("Selection reference positions"));
525 if (bAllowNonAtomOutput)
527 options->addOption(StringOption("seltype")
528 .enumValueFromNullTerminatedArray(postypes)
529 .store(&impl_->spost_).defaultValue(postypes[0])
530 .description("Default selection output positions"));
534 impl_->spost_ = postypes[0];
536 GMX_RELEASE_ASSERT(impl_->debugLevel_ >= 0 && impl_->debugLevel_ <= 4,
537 "Debug level out of range");
538 options->addOption(StringOption("seldebug").hidden(impl_->debugLevel_ == 0)
539 .enumValue(debug_levels)
540 .defaultValue(debug_levels[impl_->debugLevel_])
541 .storeEnumIndex(&impl_->debugLevel_)
542 .description("Print out selection trees for debugging"));
547 SelectionCollection::setReferencePosType(const char *type)
549 GMX_RELEASE_ASSERT(type != NULL, "Cannot assign NULL position type");
550 // Check that the type is valid, throw if it is not.
551 e_poscalc_t dummytype;
553 PositionCalculationCollection::typeFromEnum(type, &dummytype, &dummyflags);
554 impl_->rpost_ = type;
559 SelectionCollection::setOutputPosType(const char *type)
561 GMX_RELEASE_ASSERT(type != NULL, "Cannot assign NULL position type");
562 // Check that the type is valid, throw if it is not.
563 e_poscalc_t dummytype;
565 PositionCalculationCollection::typeFromEnum(type, &dummytype, &dummyflags);
566 impl_->spost_ = type;
571 SelectionCollection::setDebugLevel(int debugLevel)
573 impl_->debugLevel_ = debugLevel;
578 SelectionCollection::setTopology(t_topology *top, int natoms)
580 GMX_RELEASE_ASSERT(natoms > 0 || top != NULL,
581 "The number of atoms must be given if there is no topology");
582 // Get the number of atoms from the topology if it is not given.
585 natoms = top->atoms.nr;
587 if (impl_->bExternalGroupsSet_)
589 ExceptionInitializer errors("Invalid index group references encountered");
590 SelectionTreeElementPointer root = impl_->sc_.root;
593 checkExternalGroups(root, natoms, &errors);
596 if (errors.hasNestedExceptions())
598 GMX_THROW(InconsistentInputError(errors));
601 gmx_ana_selcollection_t *sc = &impl_->sc_;
602 // Do this first, as it allocates memory, while the others don't throw.
603 gmx_ana_index_init_simple(&sc->gall, natoms);
604 sc->pcc.setTopology(top);
610 SelectionCollection::setIndexGroups(gmx_ana_indexgrps_t *grps)
612 GMX_RELEASE_ASSERT(grps == NULL || !impl_->bExternalGroupsSet_,
613 "Can only set external groups once or clear them afterwards");
615 impl_->bExternalGroupsSet_ = true;
617 ExceptionInitializer errors("Invalid index group reference(s)");
618 SelectionTreeElementPointer root = impl_->sc_.root;
621 impl_->resolveExternalGroups(root, &errors);
622 root->checkUnsortedAtoms(true, &errors);
625 if (errors.hasNestedExceptions())
627 GMX_THROW(InconsistentInputError(errors));
629 for (size_t i = 0; i < impl_->sc_.sel.size(); ++i)
631 impl_->sc_.sel[i]->refreshName();
637 SelectionCollection::requiresTopology() const
642 if (!impl_->rpost_.empty())
645 // Should not throw, because has been checked earlier.
646 PositionCalculationCollection::typeFromEnum(impl_->rpost_.c_str(),
648 if (type != POS_ATOM)
653 if (!impl_->spost_.empty())
656 // Should not throw, because has been checked earlier.
657 PositionCalculationCollection::typeFromEnum(impl_->spost_.c_str(),
659 if (type != POS_ATOM)
665 SelectionTreeElementPointer sel = impl_->sc_.root;
668 if (_gmx_selelem_requires_top(*sel))
679 SelectionCollection::parseFromStdin(int nr, bool bInteractive,
680 const std::string &context)
684 _gmx_sel_init_lexer(&scanner, &impl_->sc_, bInteractive, nr,
685 impl_->bExternalGroupsSet_,
687 return runParser(scanner, true, nr, context);
692 SelectionCollection::parseFromFile(const std::string &filename)
698 File file(filename, "r");
699 // TODO: Exception-safe way of using the lexer.
700 _gmx_sel_init_lexer(&scanner, &impl_->sc_, false, -1,
701 impl_->bExternalGroupsSet_,
703 _gmx_sel_set_lex_input_file(scanner, file.handle());
704 return runParser(scanner, false, -1, std::string());
706 catch (GromacsException &ex)
708 ex.prependContext(formatString(
709 "Error in parsing selections from file '%s'",
717 SelectionCollection::parseFromString(const std::string &str)
721 _gmx_sel_init_lexer(&scanner, &impl_->sc_, false, -1,
722 impl_->bExternalGroupsSet_,
724 _gmx_sel_set_lex_input_str(scanner, str.c_str());
725 return runParser(scanner, false, -1, std::string());
730 SelectionCollection::compile()
732 if (impl_->sc_.top == NULL && requiresTopology())
734 GMX_THROW(InconsistentInputError("Selection requires topology information, but none provided"));
736 if (!impl_->bExternalGroupsSet_)
738 setIndexGroups(NULL);
740 if (impl_->debugLevel_ >= 1)
742 printTree(stderr, false);
745 SelectionCompiler compiler;
746 compiler.compile(this);
748 if (impl_->debugLevel_ >= 1)
750 std::fprintf(stderr, "\n");
751 printTree(stderr, false);
752 std::fprintf(stderr, "\n");
753 impl_->sc_.pcc.printTree(stderr);
754 std::fprintf(stderr, "\n");
756 impl_->sc_.pcc.initEvaluation();
757 if (impl_->debugLevel_ >= 1)
759 impl_->sc_.pcc.printTree(stderr);
760 std::fprintf(stderr, "\n");
763 // TODO: It would be nicer to associate the name of the selection option
764 // (if available) to the error message.
765 SelectionDataList::const_iterator iter;
766 for (iter = impl_->sc_.sel.begin(); iter != impl_->sc_.sel.end(); ++iter)
768 const internal::SelectionData &sel = **iter;
769 if (sel.hasFlag(efSelection_OnlyAtoms))
771 if (!sel.hasOnlyAtoms())
773 std::string message = formatString(
774 "Selection '%s' does not evaluate to individual atoms. "
775 "This is not allowed in this context.",
776 sel.selectionText());
777 GMX_THROW(InvalidInputError(message));
780 if (sel.hasFlag(efSelection_DisallowEmpty))
782 if (sel.posCount() == 0)
784 std::string message = formatString(
785 "Selection '%s' never matches any atoms.",
786 sel.selectionText());
787 GMX_THROW(InvalidInputError(message));
795 SelectionCollection::evaluate(t_trxframe *fr, t_pbc *pbc)
797 if (fr->natoms <= impl_->maxAtomIndex_)
799 std::string message = formatString(
800 "Trajectory has less atoms (%d) than what is required for "
801 "evaluating the provided selections (atoms up to index %d "
802 "are required).", fr->natoms, impl_->maxAtomIndex_ + 1);
803 GMX_THROW(InconsistentInputError(message));
805 impl_->sc_.pcc.initFrame();
807 SelectionEvaluator evaluator;
808 evaluator.evaluate(this, fr, pbc);
810 if (impl_->debugLevel_ >= 3)
812 std::fprintf(stderr, "\n");
813 printTree(stderr, true);
819 SelectionCollection::evaluateFinal(int nframes)
821 SelectionEvaluator evaluator;
822 evaluator.evaluateFinal(this, nframes);
827 SelectionCollection::printTree(FILE *fp, bool bValues) const
829 SelectionTreeElementPointer sel = impl_->sc_.root;
832 _gmx_selelem_print_tree(fp, *sel, bValues, 0);
839 SelectionCollection::printXvgrInfo(FILE *out, output_env_t oenv) const
841 if (output_env_get_xvg_format(oenv) != exvgNONE)
843 const gmx_ana_selcollection_t &sc = impl_->sc_;
844 std::fprintf(out, "# Selections:\n");
845 for (int i = 0; i < sc.nvars; ++i)
847 std::fprintf(out, "# %s\n", sc.varstrs[i]);
849 for (size_t i = 0; i < sc.sel.size(); ++i)
851 std::fprintf(out, "# %s\n", sc.sel[i]->selectionText());
853 std::fprintf(out, "#\n");