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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/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/filestream.h"
65 #include "gromacs/utility/gmxassert.h"
66 #include "gromacs/utility/smalloc.h"
67 #include "gromacs/utility/stringutil.h"
74 #include "selectioncollection-impl.h"
76 #include "selmethod.h"
82 /********************************************************************
83 * SelectionCollection::Impl
86 SelectionCollection::Impl::Impl()
87 : maxAtomIndex_(0), debugLevel_(0), bExternalGroupsSet_(false), grps_(NULL)
92 gmx_ana_index_clear(&sc_.gall);
94 sc_.symtab.reset(new SelectionParserSymbolTable);
95 gmx_ana_selmethod_register_defaults(sc_.symtab.get());
99 SelectionCollection::Impl::~Impl()
102 // The tree must be freed before the SelectionData objects, since the
103 // tree may hold references to the position data in SelectionData.
106 for (int i = 0; i < sc_.nvars; ++i)
108 sfree(sc_.varstrs[i]);
111 gmx_ana_index_deinit(&sc_.gall);
114 _gmx_sel_mempool_destroy(sc_.mempool);
120 SelectionCollection::Impl::clearSymbolTable()
130 * Reads a single selection line from stdin.
132 * \param[in] infile Stream to read from (typically the StandardInputStream).
133 * \param[in] bInteractive Whether to print interactive prompts.
134 * \param[out] line The read line in stored here.
135 * \returns true if something was read, false if at end of input.
137 * Handles line continuation, reading also the continuing line(s) in one call.
139 bool promptLine(TextInputStream *infile, bool bInteractive, std::string *line)
143 fprintf(stderr, "> ");
145 if (!infile->readLine(line))
149 while (endsWith(*line, "\\\n"))
151 line->resize(line->length() - 2);
154 fprintf(stderr, "... ");
157 // Return value ignored, buffer remains empty and works correctly
158 // if there is nothing to read.
159 infile->readLine(&buffer);
160 line->append(buffer);
162 if (endsWith(*line, "\n"))
164 line->resize(line->length() - 1);
166 else if (bInteractive)
168 fprintf(stderr, "\n");
174 * Helper function for tokenizing the input and pushing them to the parser.
176 * \param scanner Tokenizer data structure.
177 * \param parserState Parser data structure.
178 * \param[in] bInteractive Whether to operate in interactive mode.
180 * Repeatedly reads tokens using \p scanner and pushes them to the parser with
181 * \p parserState until there is no more input, or until enough input is given
182 * (only in interactive mode).
184 int runParserLoop(yyscan_t scanner, _gmx_sel_yypstate *parserState,
187 int status = YYPUSH_MORE;
193 int token = _gmx_sel_yylex(&value, &location, scanner);
200 // Empty commands cause the interactive parser to print out
201 // status information. This avoids producing those unnecessarily,
202 // e.g., from "resname RA;;".
203 if (prevToken == CMD_SEP && token == CMD_SEP)
209 status = _gmx_sel_yypush_parse(parserState, token, &value, &location, scanner);
211 while (status == YYPUSH_MORE);
212 _gmx_sel_lexer_rethrow_exception_if_occurred(scanner);
217 * Print current status in response to empty line in interactive input.
219 * \param[in] sc Selection collection data structure.
220 * \param[in] grps Available index groups.
221 * \param[in] firstSelection Index of first selection from this interactive
223 * \param[in] maxCount Maximum number of selections.
224 * \param[in] context Context to print for what the selections are for.
225 * \param[in] bFirst Whether this is the header that is printed before
228 * Prints the available index groups and currently provided selections.
230 void printCurrentStatus(gmx_ana_selcollection_t *sc, gmx_ana_indexgrps_t *grps,
231 size_t firstSelection, int maxCount,
232 const std::string &context, bool bFirst)
236 std::fprintf(stderr, "Available static index groups:\n");
237 gmx_ana_indexgrps_print(stderr, grps, 0);
239 std::fprintf(stderr, "Specify ");
242 std::fprintf(stderr, "any number of selections");
244 else if (maxCount == 1)
246 std::fprintf(stderr, "a selection");
250 std::fprintf(stderr, "%d selections", maxCount);
252 std::fprintf(stderr, "%s%s:\n",
253 context.empty() ? "" : " ", context.c_str());
255 "(one per line, <enter> for status/groups, 'help' for help%s)\n",
256 maxCount < 0 ? ", Ctrl-D to end" : "");
257 if (!bFirst && (sc->nvars > 0 || sc->sel.size() > firstSelection))
259 std::fprintf(stderr, "Currently provided selections:\n");
260 for (int i = 0; i < sc->nvars; ++i)
262 std::fprintf(stderr, " %s\n", sc->varstrs[i]);
264 for (size_t i = firstSelection; i < sc->sel.size(); ++i)
266 std::fprintf(stderr, " %2d. %s\n",
267 static_cast<int>(i - firstSelection + 1),
268 sc->sel[i]->selectionText());
273 = maxCount - static_cast<int>(sc->sel.size() - firstSelection);
274 std::fprintf(stderr, "(%d more selection%s required)\n",
275 remaining, remaining > 1 ? "s" : "");
281 * Prints selection help in interactive selection input.
283 * \param[in] sc Selection collection data structure.
284 * \param[in] line Line of user input requesting help (starting with `help`).
286 * Initializes the selection help if not yet initialized, and finds the help
287 * topic based on words on the input line.
289 void printHelp(gmx_ana_selcollection_t *sc, const std::string &line)
291 if (sc->rootHelp.get() == NULL)
293 sc->rootHelp = createSelectionHelpTopic();
295 HelpWriterContext context(&TextOutputFile::standardError(),
296 eHelpOutputFormat_Console);
297 HelpManager manager(*sc->rootHelp, context);
300 std::vector<std::string> topic = splitString(line);
301 std::vector<std::string>::const_iterator value;
302 // First item in the list is the 'help' token.
303 for (value = topic.begin() + 1; value != topic.end(); ++value)
305 manager.enterTopic(*value);
308 catch (const InvalidInputError &ex)
310 fprintf(stderr, "%s\n", ex.what());
313 manager.writeCurrentTopic();
317 * Helper function that runs the parser once the tokenizer has been
320 * \param[in,out] scanner Scanner data structure.
321 * \param[in] bStdIn Whether to use a line-based reading
322 * algorithm designed for interactive input.
323 * \param[in] maxnr Maximum number of selections to parse
324 * (if -1, parse as many as provided by the user).
325 * \param[in] context Context to print for what the selections are for.
326 * \returns Vector of parsed selections.
327 * \throws std::bad_alloc if out of memory.
328 * \throws InvalidInputError if there is a parsing error.
330 * Used internally to implement parseFromStdin(), parseFromFile() and
333 SelectionList runParser(yyscan_t scanner, bool bStdIn, int maxnr,
334 const std::string &context)
336 boost::shared_ptr<void> scannerGuard(scanner, &_gmx_sel_free_lexer);
337 gmx_ana_selcollection_t *sc = _gmx_sel_lexer_selcollection(scanner);
338 gmx_ana_indexgrps_t *grps = _gmx_sel_lexer_indexgrps(scanner);
340 size_t oldCount = sc->sel.size();
342 boost::shared_ptr<_gmx_sel_yypstate> parserState(
343 _gmx_sel_yypstate_new(), &_gmx_sel_yypstate_delete);
346 TextInputStream &stdinFile(StandardInputStream::instance());
347 const bool bInteractive = _gmx_sel_is_lexer_interactive(scanner);
350 printCurrentStatus(sc, grps, oldCount, maxnr, context, true);
354 while (promptLine(&stdinFile, bInteractive, &line))
358 line = stripString(line);
361 printCurrentStatus(sc, grps, oldCount, maxnr, context, false);
364 if (startsWith(line, "help")
365 && (line[4] == 0 || std::isspace(line[4])))
372 _gmx_sel_set_lex_input_str(scanner, line.c_str());
373 status = runParserLoop(scanner, parserState.get(), true);
374 if (status != YYPUSH_MORE)
376 // TODO: Check if there is more input, and issue an
377 // error/warning if some input was ignored.
378 goto early_termination;
383 status = _gmx_sel_yypush_parse(parserState.get(), 0, NULL,
386 // TODO: Remove added selections from the collection if parsing failed?
387 _gmx_sel_lexer_rethrow_exception_if_occurred(scanner);
389 GMX_RELEASE_ASSERT(status == 0,
390 "Parser errors should have resulted in an exception");
394 int status = runParserLoop(scanner, parserState.get(), false);
395 GMX_RELEASE_ASSERT(status == 0,
396 "Parser errors should have resulted in an exception");
399 scannerGuard.reset();
400 int nr = sc->sel.size() - oldCount;
401 if (maxnr > 0 && nr != maxnr)
404 = formatString("Too few selections provided; got %d, expected %d",
406 GMX_THROW(InvalidInputError(message));
409 SelectionList result;
410 SelectionDataList::const_iterator i;
412 for (i = sc->sel.begin() + oldCount; i != sc->sel.end(); ++i)
414 result.push_back(Selection(i->get()));
420 * Checks that index groups have valid atom indices.
422 * \param[in] root Root of selection tree to process.
423 * \param[in] natoms Maximum number of atoms that the selections are set
425 * \param errors Object for reporting any error messages.
426 * \throws std::bad_alloc if out of memory.
428 * Recursively checks the selection tree for index groups.
429 * Each found group is checked that it only contains atom indices that match
430 * the topology/maximum number of atoms set for the selection collection.
431 * Any issues are reported to \p errors.
433 void checkExternalGroups(const SelectionTreeElementPointer &root,
435 ExceptionInitializer *errors)
437 if (root->type == SEL_CONST && root->v.type == GROUP_VALUE)
441 root->checkIndexGroup(natoms);
443 catch (const UserInputError &)
445 errors->addCurrentExceptionAsNested();
449 SelectionTreeElementPointer child = root->child;
452 checkExternalGroups(child, natoms, errors);
460 void SelectionCollection::Impl::resolveExternalGroups(
461 const SelectionTreeElementPointer &root,
462 ExceptionInitializer *errors)
465 if (root->type == SEL_GROUPREF)
469 root->resolveIndexGroupReference(grps_, sc_.gall.isize);
471 catch (const UserInputError &)
473 errors->addCurrentExceptionAsNested();
477 SelectionTreeElementPointer child = root->child;
480 resolveExternalGroups(child, errors);
481 root->flags |= (child->flags & SEL_UNSORTED);
487 /********************************************************************
488 * SelectionCollection
491 SelectionCollection::SelectionCollection()
497 SelectionCollection::~SelectionCollection()
503 SelectionCollection::initOptions(Options *options)
505 const char * const debug_levels[]
506 = { "no", "basic", "compile", "eval", "full" };
508 bool bAllowNonAtomOutput = false;
509 SelectionDataList::const_iterator iter;
510 for (iter = impl_->sc_.sel.begin(); iter != impl_->sc_.sel.end(); ++iter)
512 const internal::SelectionData &sel = **iter;
513 if (!sel.hasFlag(efSelection_OnlyAtoms))
515 bAllowNonAtomOutput = true;
519 const char *const *postypes = PositionCalculationCollection::typeEnumValues;
520 options->addOption(StringOption("selrpos")
521 .enumValueFromNullTerminatedArray(postypes)
522 .store(&impl_->rpost_).defaultValue(postypes[0])
523 .description("Selection reference positions"));
524 if (bAllowNonAtomOutput)
526 options->addOption(StringOption("seltype")
527 .enumValueFromNullTerminatedArray(postypes)
528 .store(&impl_->spost_).defaultValue(postypes[0])
529 .description("Default selection output positions"));
533 impl_->spost_ = postypes[0];
535 GMX_RELEASE_ASSERT(impl_->debugLevel_ >= 0 && impl_->debugLevel_ <= 4,
536 "Debug level out of range");
537 options->addOption(StringOption("seldebug").hidden(impl_->debugLevel_ == 0)
538 .enumValue(debug_levels)
539 .defaultValue(debug_levels[impl_->debugLevel_])
540 .storeEnumIndex(&impl_->debugLevel_)
541 .description("Print out selection trees for debugging"));
546 SelectionCollection::setReferencePosType(const char *type)
548 GMX_RELEASE_ASSERT(type != NULL, "Cannot assign NULL position type");
549 // Check that the type is valid, throw if it is not.
550 e_poscalc_t dummytype;
552 PositionCalculationCollection::typeFromEnum(type, &dummytype, &dummyflags);
553 impl_->rpost_ = type;
558 SelectionCollection::setOutputPosType(const char *type)
560 GMX_RELEASE_ASSERT(type != NULL, "Cannot assign NULL position type");
561 // Check that the type is valid, throw if it is not.
562 e_poscalc_t dummytype;
564 PositionCalculationCollection::typeFromEnum(type, &dummytype, &dummyflags);
565 impl_->spost_ = type;
570 SelectionCollection::setDebugLevel(int debugLevel)
572 impl_->debugLevel_ = debugLevel;
577 SelectionCollection::setTopology(t_topology *top, int natoms)
579 GMX_RELEASE_ASSERT(natoms > 0 || top != NULL,
580 "The number of atoms must be given if there is no topology");
581 // Get the number of atoms from the topology if it is not given.
584 natoms = top->atoms.nr;
586 if (impl_->bExternalGroupsSet_)
588 ExceptionInitializer errors("Invalid index group references encountered");
589 SelectionTreeElementPointer root = impl_->sc_.root;
592 checkExternalGroups(root, natoms, &errors);
595 if (errors.hasNestedExceptions())
597 GMX_THROW(InconsistentInputError(errors));
600 gmx_ana_selcollection_t *sc = &impl_->sc_;
601 // Do this first, as it allocates memory, while the others don't throw.
602 gmx_ana_index_init_simple(&sc->gall, natoms);
603 sc->pcc.setTopology(top);
609 SelectionCollection::setIndexGroups(gmx_ana_indexgrps_t *grps)
611 GMX_RELEASE_ASSERT(grps == NULL || !impl_->bExternalGroupsSet_,
612 "Can only set external groups once or clear them afterwards");
614 impl_->bExternalGroupsSet_ = true;
616 ExceptionInitializer errors("Invalid index group reference(s)");
617 SelectionTreeElementPointer root = impl_->sc_.root;
620 impl_->resolveExternalGroups(root, &errors);
621 root->checkUnsortedAtoms(true, &errors);
624 if (errors.hasNestedExceptions())
626 GMX_THROW(InconsistentInputError(errors));
628 for (size_t i = 0; i < impl_->sc_.sel.size(); ++i)
630 impl_->sc_.sel[i]->refreshName();
636 SelectionCollection::requiresTopology() const
641 if (!impl_->rpost_.empty())
644 // Should not throw, because has been checked earlier.
645 PositionCalculationCollection::typeFromEnum(impl_->rpost_.c_str(),
647 if (type != POS_ATOM)
652 if (!impl_->spost_.empty())
655 // Should not throw, because has been checked earlier.
656 PositionCalculationCollection::typeFromEnum(impl_->spost_.c_str(),
658 if (type != POS_ATOM)
664 SelectionTreeElementPointer sel = impl_->sc_.root;
667 if (_gmx_selelem_requires_top(*sel))
678 SelectionCollection::parseFromStdin(int nr, bool bInteractive,
679 const std::string &context)
683 _gmx_sel_init_lexer(&scanner, &impl_->sc_, bInteractive, nr,
684 impl_->bExternalGroupsSet_,
686 return runParser(scanner, true, nr, context);
691 SelectionCollection::parseFromFile(const std::string &filename)
697 TextInputFile file(filename);
698 // TODO: Exception-safe way of using the lexer.
699 _gmx_sel_init_lexer(&scanner, &impl_->sc_, false, -1,
700 impl_->bExternalGroupsSet_,
702 _gmx_sel_set_lex_input_file(scanner, file.handle());
703 return runParser(scanner, false, -1, std::string());
705 catch (GromacsException &ex)
707 ex.prependContext(formatString(
708 "Error in parsing selections from file '%s'",
716 SelectionCollection::parseFromString(const std::string &str)
720 _gmx_sel_init_lexer(&scanner, &impl_->sc_, false, -1,
721 impl_->bExternalGroupsSet_,
723 _gmx_sel_set_lex_input_str(scanner, str.c_str());
724 return runParser(scanner, false, -1, std::string());
729 SelectionCollection::compile()
731 if (impl_->sc_.top == NULL && requiresTopology())
733 GMX_THROW(InconsistentInputError("Selection requires topology information, but none provided"));
735 if (!impl_->bExternalGroupsSet_)
737 setIndexGroups(NULL);
739 if (impl_->debugLevel_ >= 1)
741 printTree(stderr, false);
744 SelectionCompiler compiler;
745 compiler.compile(this);
747 if (impl_->debugLevel_ >= 1)
749 std::fprintf(stderr, "\n");
750 printTree(stderr, false);
751 std::fprintf(stderr, "\n");
752 impl_->sc_.pcc.printTree(stderr);
753 std::fprintf(stderr, "\n");
755 impl_->sc_.pcc.initEvaluation();
756 if (impl_->debugLevel_ >= 1)
758 impl_->sc_.pcc.printTree(stderr);
759 std::fprintf(stderr, "\n");
762 // TODO: It would be nicer to associate the name of the selection option
763 // (if available) to the error message.
764 SelectionDataList::const_iterator iter;
765 for (iter = impl_->sc_.sel.begin(); iter != impl_->sc_.sel.end(); ++iter)
767 const internal::SelectionData &sel = **iter;
768 if (sel.hasFlag(efSelection_OnlyAtoms))
770 if (!sel.hasOnlyAtoms())
772 std::string message = formatString(
773 "Selection '%s' does not evaluate to individual atoms. "
774 "This is not allowed in this context.",
775 sel.selectionText());
776 GMX_THROW(InvalidInputError(message));
779 if (sel.hasFlag(efSelection_DisallowEmpty))
781 if (sel.posCount() == 0)
783 std::string message = formatString(
784 "Selection '%s' never matches any atoms.",
785 sel.selectionText());
786 GMX_THROW(InvalidInputError(message));
794 SelectionCollection::evaluate(t_trxframe *fr, t_pbc *pbc)
796 if (fr->natoms <= impl_->maxAtomIndex_)
798 std::string message = formatString(
799 "Trajectory has less atoms (%d) than what is required for "
800 "evaluating the provided selections (atoms up to index %d "
801 "are required).", fr->natoms, impl_->maxAtomIndex_ + 1);
802 GMX_THROW(InconsistentInputError(message));
804 impl_->sc_.pcc.initFrame();
806 SelectionEvaluator evaluator;
807 evaluator.evaluate(this, fr, pbc);
809 if (impl_->debugLevel_ >= 3)
811 std::fprintf(stderr, "\n");
812 printTree(stderr, true);
818 SelectionCollection::evaluateFinal(int nframes)
820 SelectionEvaluator evaluator;
821 evaluator.evaluateFinal(this, nframes);
826 SelectionCollection::printTree(FILE *fp, bool bValues) const
828 SelectionTreeElementPointer sel = impl_->sc_.root;
831 _gmx_selelem_print_tree(fp, *sel, bValues, 0);
838 SelectionCollection::printXvgrInfo(FILE *out, output_env_t oenv) const
840 if (output_env_get_xvg_format(oenv) != exvgNONE)
842 const gmx_ana_selcollection_t &sc = impl_->sc_;
843 std::fprintf(out, "# Selections:\n");
844 for (int i = 0; i < sc.nvars; ++i)
846 std::fprintf(out, "# %s\n", sc.varstrs[i]);
848 for (size_t i = 0; i < sc.sel.size(); ++i)
850 std::fprintf(out, "# %s\n", sc.sel[i]->selectionText());
852 std::fprintf(out, "#\n");