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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/legacyheaders/oenv.h"
56 #include "gromacs/fileio/trx.h"
57 #include "gromacs/onlinehelp/helpmanager.h"
58 #include "gromacs/onlinehelp/helpwritercontext.h"
59 #include "gromacs/options/basicoptions.h"
60 #include "gromacs/options/options.h"
61 #include "gromacs/selection/selection.h"
62 #include "gromacs/topology/topology.h"
63 #include "gromacs/utility/exceptions.h"
64 #include "gromacs/utility/file.h"
65 #include "gromacs/utility/gmxassert.h"
66 #include "gromacs/utility/messagestringcollector.h"
67 #include "gromacs/utility/smalloc.h"
68 #include "gromacs/utility/stringutil.h"
75 #include "selection.h"
76 #include "selectioncollection-impl.h"
79 #include "selmethod.h"
85 /********************************************************************
86 * SelectionCollection::Impl
89 SelectionCollection::Impl::Impl()
90 : maxAtomIndex_(0), debugLevel_(0), bExternalGroupsSet_(false), grps_(NULL)
95 gmx_ana_index_clear(&sc_.gall);
97 sc_.symtab.reset(new SelectionParserSymbolTable);
98 gmx_ana_selmethod_register_defaults(sc_.symtab.get());
102 SelectionCollection::Impl::~Impl()
105 // The tree must be freed before the SelectionData objects, since the
106 // tree may hold references to the position data in SelectionData.
109 for (int i = 0; i < sc_.nvars; ++i)
111 sfree(sc_.varstrs[i]);
114 gmx_ana_index_deinit(&sc_.gall);
117 _gmx_sel_mempool_destroy(sc_.mempool);
123 SelectionCollection::Impl::clearSymbolTable()
133 * Reads a single selection line from stdin.
135 * \param[in] infile File to read from (typically File::standardInput()).
136 * \param[in] bInteractive Whether to print interactive prompts.
137 * \param[out] line The read line in stored here.
138 * \returns true if something was read, false if at end of input.
140 * Handles line continuation, reading also the continuing line(s) in one call.
142 bool promptLine(File *infile, bool bInteractive, std::string *line)
146 fprintf(stderr, "> ");
148 if (!infile->readLineWithTrailingSpace(line))
152 while (endsWith(*line, "\\\n"))
154 line->resize(line->length() - 2);
157 fprintf(stderr, "... ");
160 // Return value ignored, buffer remains empty and works correctly
161 // if there is nothing to read.
162 infile->readLineWithTrailingSpace(&buffer);
163 line->append(buffer);
165 if (endsWith(*line, "\n"))
167 line->resize(line->length() - 1);
169 else if (bInteractive)
171 fprintf(stderr, "\n");
177 * Helper function for tokenizing the input and pushing them to the parser.
179 * \param scanner Tokenizer data structure.
180 * \param parserState Parser data structure.
181 * \param[in] bInteractive Whether to operate in interactive mode.
183 * Repeatedly reads tokens using \p scanner and pushes them to the parser with
184 * \p parserState until there is no more input, or until enough input is given
185 * (only in interactive mode).
187 int runParserLoop(yyscan_t scanner, _gmx_sel_yypstate *parserState,
190 int status = YYPUSH_MORE;
195 int token = _gmx_sel_yylex(&value, scanner);
202 // Empty commands cause the interactive parser to print out
203 // status information. This avoids producing those unnecessarily,
204 // e.g., from "resname RA;;".
205 if (prevToken == CMD_SEP && token == CMD_SEP)
211 status = _gmx_sel_yypush_parse(parserState, token, &value, scanner);
213 while (status == YYPUSH_MORE);
214 _gmx_sel_lexer_rethrow_exception_if_occurred(scanner);
219 * Print current status in response to empty line in interactive input.
221 * \param[in] sc Selection collection data structure.
222 * \param[in] grps Available index groups.
223 * \param[in] firstSelection Index of first selection from this interactive
225 * \param[in] maxCount Maximum number of selections.
226 * \param[in] context Context to print for what the selections are for.
227 * \param[in] bFirst Whether this is the header that is printed before
230 * Prints the available index groups and currently provided selections.
232 void printCurrentStatus(gmx_ana_selcollection_t *sc, gmx_ana_indexgrps_t *grps,
233 size_t firstSelection, int maxCount,
234 const std::string &context, bool bFirst)
238 std::fprintf(stderr, "Available static index groups:\n");
239 gmx_ana_indexgrps_print(stderr, grps, 0);
241 std::fprintf(stderr, "Specify ");
244 std::fprintf(stderr, "any number of selections");
246 else if (maxCount == 1)
248 std::fprintf(stderr, "a selection");
252 std::fprintf(stderr, "%d selections", maxCount);
254 std::fprintf(stderr, "%s%s:\n",
255 context.empty() ? "" : " ", context.c_str());
257 "(one per line, <enter> for status/groups, 'help' for help%s)\n",
258 maxCount < 0 ? ", Ctrl-D to end" : "");
259 if (!bFirst && (sc->nvars > 0 || sc->sel.size() > firstSelection))
261 std::fprintf(stderr, "Currently provided selections:\n");
262 for (int i = 0; i < sc->nvars; ++i)
264 std::fprintf(stderr, " %s\n", sc->varstrs[i]);
266 for (size_t i = firstSelection; i < sc->sel.size(); ++i)
268 std::fprintf(stderr, " %2d. %s\n",
269 static_cast<int>(i - firstSelection + 1),
270 sc->sel[i]->selectionText());
275 = maxCount - static_cast<int>(sc->sel.size() - firstSelection);
276 std::fprintf(stderr, "(%d more selection%s required)\n",
277 remaining, remaining > 1 ? "s" : "");
283 * Prints selection help in interactive selection input.
285 * \param[in] sc Selection collection data structure.
286 * \param[in] line Line of user input requesting help (starting with `help`).
288 * Initializes the selection help if not yet initialized, and finds the help
289 * topic based on words on the input line.
291 void printHelp(gmx_ana_selcollection_t *sc, const std::string &line)
293 if (sc->rootHelp.get() == NULL)
295 sc->rootHelp = createSelectionHelpTopic();
297 HelpWriterContext context(&File::standardError(),
298 eHelpOutputFormat_Console);
299 HelpManager manager(*sc->rootHelp, context);
302 std::vector<std::string> topic = splitString(line);
303 std::vector<std::string>::const_iterator value;
304 // First item in the list is the 'help' token.
305 for (value = topic.begin() + 1; value != topic.end(); ++value)
307 manager.enterTopic(*value);
310 catch (const InvalidInputError &ex)
312 fprintf(stderr, "%s\n", ex.what());
315 manager.writeCurrentTopic();
319 * Helper function that runs the parser once the tokenizer has been
322 * \param[in,out] scanner Scanner data structure.
323 * \param[in] bStdIn Whether to use a line-based reading
324 * algorithm designed for interactive input.
325 * \param[in] maxnr Maximum number of selections to parse
326 * (if -1, parse as many as provided by the user).
327 * \param[in] context Context to print for what the selections are for.
328 * \returns Vector of parsed selections.
329 * \throws std::bad_alloc if out of memory.
330 * \throws InvalidInputError if there is a parsing error.
332 * Used internally to implement parseFromStdin(), parseFromFile() and
335 SelectionList runParser(yyscan_t scanner, bool bStdIn, int maxnr,
336 const std::string &context)
338 boost::shared_ptr<void> scannerGuard(scanner, &_gmx_sel_free_lexer);
339 gmx_ana_selcollection_t *sc = _gmx_sel_lexer_selcollection(scanner);
340 gmx_ana_indexgrps_t *grps = _gmx_sel_lexer_indexgrps(scanner);
342 MessageStringCollector errors;
343 _gmx_sel_set_lexer_error_reporter(scanner, &errors);
345 size_t oldCount = sc->sel.size();
348 boost::shared_ptr<_gmx_sel_yypstate> parserState(
349 _gmx_sel_yypstate_new(), &_gmx_sel_yypstate_delete);
352 File &stdinFile(File::standardInput());
353 const bool bInteractive = _gmx_sel_is_lexer_interactive(scanner);
356 printCurrentStatus(sc, grps, oldCount, maxnr, context, true);
360 while (promptLine(&stdinFile, bInteractive, &line))
364 line = stripString(line);
367 printCurrentStatus(sc, grps, oldCount, maxnr, context, false);
370 if (startsWith(line, "help")
371 && (line[4] == 0 || std::isspace(line[4])))
378 _gmx_sel_set_lex_input_str(scanner, line.c_str());
379 status = runParserLoop(scanner, parserState.get(), true);
380 if (status != YYPUSH_MORE)
382 // TODO: Check if there is more input, and issue an
383 // error/warning if some input was ignored.
384 goto early_termination;
386 if (!errors.isEmpty() && bInteractive)
388 fprintf(stderr, "%s", errors.toString().c_str());
392 status = _gmx_sel_yypush_parse(parserState.get(), 0, NULL,
394 _gmx_sel_lexer_rethrow_exception_if_occurred(scanner);
400 int status = runParserLoop(scanner, parserState.get(), false);
404 scannerGuard.reset();
405 int nr = sc->sel.size() - oldCount;
406 if (maxnr > 0 && nr != maxnr)
409 errors.append("Too few selections provided");
412 // TODO: Remove added selections from the collection if parsing failed?
413 if (!bOk || !errors.isEmpty())
415 GMX_ASSERT(!bOk && !errors.isEmpty(), "Inconsistent error reporting");
416 GMX_THROW(InvalidInputError(errors.toString()));
419 SelectionList result;
420 SelectionDataList::const_iterator i;
422 for (i = sc->sel.begin() + oldCount; i != sc->sel.end(); ++i)
424 result.push_back(Selection(i->get()));
430 * Checks that index groups have valid atom indices.
432 * \param[in] root Root of selection tree to process.
433 * \param[in] natoms Maximum number of atoms that the selections are set
435 * \param errors Object for reporting any error messages.
436 * \throws std::bad_alloc if out of memory.
438 * Recursively checks the selection tree for index groups.
439 * Each found group is checked that it only contains atom indices that match
440 * the topology/maximum number of atoms set for the selection collection.
441 * Any issues are reported to \p errors.
443 void checkExternalGroups(const SelectionTreeElementPointer &root,
445 ExceptionInitializer *errors)
447 if (root->type == SEL_CONST && root->v.type == GROUP_VALUE)
451 root->checkIndexGroup(natoms);
453 catch (const UserInputError &)
455 errors->addCurrentExceptionAsNested();
459 SelectionTreeElementPointer child = root->child;
462 checkExternalGroups(child, natoms, errors);
470 void SelectionCollection::Impl::resolveExternalGroups(
471 const SelectionTreeElementPointer &root,
472 ExceptionInitializer *errors)
475 if (root->type == SEL_GROUPREF)
479 root->resolveIndexGroupReference(grps_, sc_.gall.isize);
481 catch (const UserInputError &)
483 errors->addCurrentExceptionAsNested();
487 SelectionTreeElementPointer child = root->child;
490 resolveExternalGroups(child, errors);
491 root->flags |= (child->flags & SEL_UNSORTED);
497 /********************************************************************
498 * SelectionCollection
501 SelectionCollection::SelectionCollection()
507 SelectionCollection::~SelectionCollection()
513 SelectionCollection::initOptions(Options *options)
515 const char * const debug_levels[]
516 = { "no", "basic", "compile", "eval", "full" };
518 bool bAllowNonAtomOutput = false;
519 SelectionDataList::const_iterator iter;
520 for (iter = impl_->sc_.sel.begin(); iter != impl_->sc_.sel.end(); ++iter)
522 const internal::SelectionData &sel = **iter;
523 if (!sel.hasFlag(efSelection_OnlyAtoms))
525 bAllowNonAtomOutput = true;
529 const char *const *postypes = PositionCalculationCollection::typeEnumValues;
530 options->addOption(StringOption("selrpos")
531 .enumValueFromNullTerminatedArray(postypes)
532 .store(&impl_->rpost_).defaultValue(postypes[0])
533 .description("Selection reference positions"));
534 if (bAllowNonAtomOutput)
536 options->addOption(StringOption("seltype")
537 .enumValueFromNullTerminatedArray(postypes)
538 .store(&impl_->spost_).defaultValue(postypes[0])
539 .description("Default selection output positions"));
543 impl_->spost_ = postypes[0];
545 GMX_RELEASE_ASSERT(impl_->debugLevel_ >= 0 && impl_->debugLevel_ <= 4,
546 "Debug level out of range");
547 options->addOption(StringOption("seldebug").hidden(impl_->debugLevel_ == 0)
548 .enumValue(debug_levels)
549 .defaultValue(debug_levels[impl_->debugLevel_])
550 .storeEnumIndex(&impl_->debugLevel_)
551 .description("Print out selection trees for debugging"));
556 SelectionCollection::setReferencePosType(const char *type)
558 GMX_RELEASE_ASSERT(type != NULL, "Cannot assign NULL position type");
559 // Check that the type is valid, throw if it is not.
560 e_poscalc_t dummytype;
562 PositionCalculationCollection::typeFromEnum(type, &dummytype, &dummyflags);
563 impl_->rpost_ = type;
568 SelectionCollection::setOutputPosType(const char *type)
570 GMX_RELEASE_ASSERT(type != NULL, "Cannot assign NULL position type");
571 // Check that the type is valid, throw if it is not.
572 e_poscalc_t dummytype;
574 PositionCalculationCollection::typeFromEnum(type, &dummytype, &dummyflags);
575 impl_->spost_ = type;
580 SelectionCollection::setDebugLevel(int debugLevel)
582 impl_->debugLevel_ = debugLevel;
587 SelectionCollection::setTopology(t_topology *top, int natoms)
589 GMX_RELEASE_ASSERT(natoms > 0 || top != NULL,
590 "The number of atoms must be given if there is no topology");
591 // Get the number of atoms from the topology if it is not given.
594 natoms = top->atoms.nr;
596 if (impl_->bExternalGroupsSet_)
598 ExceptionInitializer errors("Invalid index group references encountered");
599 SelectionTreeElementPointer root = impl_->sc_.root;
602 checkExternalGroups(root, natoms, &errors);
605 if (errors.hasNestedExceptions())
607 GMX_THROW(InconsistentInputError(errors));
610 gmx_ana_selcollection_t *sc = &impl_->sc_;
611 // Do this first, as it allocates memory, while the others don't throw.
612 gmx_ana_index_init_simple(&sc->gall, natoms);
613 sc->pcc.setTopology(top);
619 SelectionCollection::setIndexGroups(gmx_ana_indexgrps_t *grps)
621 GMX_RELEASE_ASSERT(grps == NULL || !impl_->bExternalGroupsSet_,
622 "Can only set external groups once or clear them afterwards");
624 impl_->bExternalGroupsSet_ = true;
626 ExceptionInitializer errors("Invalid index group reference(s)");
627 SelectionTreeElementPointer root = impl_->sc_.root;
630 impl_->resolveExternalGroups(root, &errors);
631 root->checkUnsortedAtoms(true, &errors);
634 if (errors.hasNestedExceptions())
636 GMX_THROW(InconsistentInputError(errors));
638 for (size_t i = 0; i < impl_->sc_.sel.size(); ++i)
640 impl_->sc_.sel[i]->refreshName();
646 SelectionCollection::requiresTopology() const
651 if (!impl_->rpost_.empty())
654 // Should not throw, because has been checked earlier.
655 PositionCalculationCollection::typeFromEnum(impl_->rpost_.c_str(),
657 if (type != POS_ATOM)
662 if (!impl_->spost_.empty())
665 // Should not throw, because has been checked earlier.
666 PositionCalculationCollection::typeFromEnum(impl_->spost_.c_str(),
668 if (type != POS_ATOM)
674 SelectionTreeElementPointer sel = impl_->sc_.root;
677 if (_gmx_selelem_requires_top(*sel))
688 SelectionCollection::parseFromStdin(int nr, bool bInteractive,
689 const std::string &context)
693 _gmx_sel_init_lexer(&scanner, &impl_->sc_, bInteractive, nr,
694 impl_->bExternalGroupsSet_,
696 return runParser(scanner, true, nr, context);
701 SelectionCollection::parseFromFile(const std::string &filename)
707 File file(filename, "r");
708 // TODO: Exception-safe way of using the lexer.
709 _gmx_sel_init_lexer(&scanner, &impl_->sc_, false, -1,
710 impl_->bExternalGroupsSet_,
712 _gmx_sel_set_lex_input_file(scanner, file.handle());
713 return runParser(scanner, false, -1, std::string());
715 catch (GromacsException &ex)
717 ex.prependContext(formatString(
718 "Error in parsing selections from file '%s'",
726 SelectionCollection::parseFromString(const std::string &str)
730 _gmx_sel_init_lexer(&scanner, &impl_->sc_, false, -1,
731 impl_->bExternalGroupsSet_,
733 _gmx_sel_set_lex_input_str(scanner, str.c_str());
734 return runParser(scanner, false, -1, std::string());
739 SelectionCollection::compile()
741 if (impl_->sc_.top == NULL && requiresTopology())
743 GMX_THROW(InconsistentInputError("Selection requires topology information, but none provided"));
745 if (!impl_->bExternalGroupsSet_)
747 setIndexGroups(NULL);
749 if (impl_->debugLevel_ >= 1)
751 printTree(stderr, false);
754 SelectionCompiler compiler;
755 compiler.compile(this);
757 if (impl_->debugLevel_ >= 1)
759 std::fprintf(stderr, "\n");
760 printTree(stderr, false);
761 std::fprintf(stderr, "\n");
762 impl_->sc_.pcc.printTree(stderr);
763 std::fprintf(stderr, "\n");
765 impl_->sc_.pcc.initEvaluation();
766 if (impl_->debugLevel_ >= 1)
768 impl_->sc_.pcc.printTree(stderr);
769 std::fprintf(stderr, "\n");
772 // TODO: It would be nicer to associate the name of the selection option
773 // (if available) to the error message.
774 SelectionDataList::const_iterator iter;
775 for (iter = impl_->sc_.sel.begin(); iter != impl_->sc_.sel.end(); ++iter)
777 const internal::SelectionData &sel = **iter;
778 if (sel.hasFlag(efSelection_OnlyAtoms))
780 if (!sel.hasOnlyAtoms())
782 std::string message = formatString(
783 "Selection '%s' does not evaluate to individual atoms. "
784 "This is not allowed in this context.",
785 sel.selectionText());
786 GMX_THROW(InvalidInputError(message));
789 if (sel.hasFlag(efSelection_DisallowEmpty))
791 if (sel.posCount() == 0)
793 std::string message = formatString(
794 "Selection '%s' never matches any atoms.",
795 sel.selectionText());
796 GMX_THROW(InvalidInputError(message));
804 SelectionCollection::evaluate(t_trxframe *fr, t_pbc *pbc)
806 if (fr->natoms <= impl_->maxAtomIndex_)
808 std::string message = formatString(
809 "Trajectory has less atoms (%d) than what is required for "
810 "evaluating the provided selections (atoms up to index %d "
811 "are required).", fr->natoms, impl_->maxAtomIndex_ + 1);
812 GMX_THROW(InconsistentInputError(message));
814 impl_->sc_.pcc.initFrame();
816 SelectionEvaluator evaluator;
817 evaluator.evaluate(this, fr, pbc);
819 if (impl_->debugLevel_ >= 3)
821 std::fprintf(stderr, "\n");
822 printTree(stderr, true);
828 SelectionCollection::evaluateFinal(int nframes)
830 SelectionEvaluator evaluator;
831 evaluator.evaluateFinal(this, nframes);
836 SelectionCollection::printTree(FILE *fp, bool bValues) const
838 SelectionTreeElementPointer sel = impl_->sc_.root;
841 _gmx_selelem_print_tree(fp, *sel, bValues, 0);
848 SelectionCollection::printXvgrInfo(FILE *out, output_env_t oenv) const
850 if (output_env_get_xvg_format(oenv) != exvgNONE)
852 const gmx_ana_selcollection_t &sc = impl_->sc_;
853 std::fprintf(out, "# Selections:\n");
854 for (int i = 0; i < sc.nvars; ++i)
856 std::fprintf(out, "# %s\n", sc.varstrs[i]);
858 for (size_t i = 0; i < sc.sel.size(); ++i)
860 std::fprintf(out, "# %s\n", sc.sel[i]->selectionText());
862 std::fprintf(out, "#\n");