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37 * Implements gmx::SelectionCollection.
39 * \author Teemu Murtola <teemu.murtola@gmail.com>
40 * \ingroup module_selection
42 #include "selectioncollection.h"
46 #include <boost/shared_ptr.hpp>
48 #include "gromacs/legacyheaders/oenv.h"
49 #include "gromacs/legacyheaders/smalloc.h"
50 #include "gromacs/legacyheaders/xvgr.h"
52 #include "gromacs/options/basicoptions.h"
53 #include "gromacs/options/options.h"
54 #include "gromacs/selection/selection.h"
55 #include "gromacs/utility/exceptions.h"
56 #include "gromacs/utility/file.h"
57 #include "gromacs/utility/gmxassert.h"
58 #include "gromacs/utility/messagestringcollector.h"
59 #include "gromacs/utility/stringutil.h"
66 #include "selection.h"
67 #include "selectioncollection-impl.h"
70 #include "selmethod.h"
76 /********************************************************************
77 * SelectionCollection::Impl
80 SelectionCollection::Impl::Impl()
81 : debugLevel_(0), bExternalGroupsSet_(false), grps_(NULL)
86 gmx_ana_index_clear(&sc_.gall);
88 sc_.symtab.reset(new SelectionParserSymbolTable);
89 gmx_ana_selmethod_register_defaults(sc_.symtab.get());
93 SelectionCollection::Impl::~Impl()
96 // The tree must be freed before the SelectionData objects, since the
97 // tree may hold references to the position data in SelectionData.
100 for (int i = 0; i < sc_.nvars; ++i)
102 sfree(sc_.varstrs[i]);
105 gmx_ana_index_deinit(&sc_.gall);
108 _gmx_sel_mempool_destroy(sc_.mempool);
114 SelectionCollection::Impl::clearSymbolTable()
124 * Reads a single selection line from stdin.
126 * \param[in] infile File to read from (typically File::standardInput()).
127 * \param[in] bInteractive Whether to print interactive prompts.
128 * \param[out] line The read line in stored here.
129 * \returns true if something was read, false if at end of input.
131 * Handles line continuation, reading also the continuing line(s) in one call.
133 bool promptLine(File *infile, bool bInteractive, std::string *line)
137 fprintf(stderr, "> ");
139 if (!infile->readLine(line))
143 while (endsWith(*line, "\\\n"))
145 line->resize(line->length() - 2);
148 fprintf(stderr, "... ");
151 // Return value ignored, buffer remains empty and works correctly
152 // if there is nothing to read.
153 infile->readLine(&buffer);
154 line->append(buffer);
156 if (endsWith(*line, "\n"))
158 line->resize(line->length() - 1);
160 else if (bInteractive)
162 fprintf(stderr, "\n");
168 * Helper function for tokenizing the input and pushing them to the parser.
170 * \param scanner Tokenizer data structure.
171 * \param parserState Parser data structure.
172 * \param[in] bInteractive Whether to operate in interactive mode.
174 * Repeatedly reads tokens using \p scanner and pushes them to the parser with
175 * \p parserState until there is no more input, or until enough input is given
176 * (only in interactive mode).
178 int runParserLoop(yyscan_t scanner, _gmx_sel_yypstate *parserState,
181 int status = YYPUSH_MORE;
186 int token = _gmx_sel_yylex(&value, scanner);
193 // Empty commands cause the interactive parser to print out
194 // status information. This avoids producing those unnecessarily,
195 // e.g., from "resname RA;;".
196 if (prevToken == CMD_SEP && token == CMD_SEP)
202 status = _gmx_sel_yypush_parse(parserState, token, &value, scanner);
204 while (status == YYPUSH_MORE);
205 _gmx_sel_lexer_rethrow_exception_if_occurred(scanner);
210 * Helper function that runs the parser once the tokenizer has been
213 * \param[in,out] scanner Scanner data structure.
214 * \param[in] bStdIn Whether to use a line-based reading
215 * algorithm designed for interactive input.
216 * \param[in] maxnr Maximum number of selections to parse
217 * (if -1, parse as many as provided by the user).
218 * \returns Vector of parsed selections.
219 * \throws std::bad_alloc if out of memory.
220 * \throws InvalidInputError if there is a parsing error.
222 * Used internally to implement parseFromStdin(), parseFromFile() and
225 SelectionList runParser(yyscan_t scanner, bool bStdIn, int maxnr)
227 boost::shared_ptr<void> scannerGuard(scanner, &_gmx_sel_free_lexer);
228 gmx_ana_selcollection_t *sc = _gmx_sel_lexer_selcollection(scanner);
230 MessageStringCollector errors;
231 _gmx_sel_set_lexer_error_reporter(scanner, &errors);
233 int oldCount = sc->sel.size();
236 boost::shared_ptr<_gmx_sel_yypstate> parserState(
237 _gmx_sel_yypstate_new(), &_gmx_sel_yypstate_delete);
240 File &stdinFile(File::standardInput());
241 bool bInteractive = _gmx_sel_is_lexer_interactive(scanner);
244 while (promptLine(&stdinFile, bInteractive, &line))
247 _gmx_sel_set_lex_input_str(scanner, line.c_str());
248 status = runParserLoop(scanner, parserState.get(), true);
249 if (status != YYPUSH_MORE)
251 // TODO: Check if there is more input, and issue an
252 // error/warning if some input was ignored.
253 goto early_termination;
255 if (!errors.isEmpty() && bInteractive)
257 fprintf(stderr, "%s", errors.toString().c_str());
261 status = _gmx_sel_yypush_parse(parserState.get(), 0, NULL,
263 _gmx_sel_lexer_rethrow_exception_if_occurred(scanner);
269 int status = runParserLoop(scanner, parserState.get(), false);
273 scannerGuard.reset();
274 int nr = sc->sel.size() - oldCount;
275 if (maxnr > 0 && nr != maxnr)
278 errors.append("Too few selections provided");
281 // TODO: Remove added selections from the collection if parsing failed?
282 if (!bOk || !errors.isEmpty())
284 GMX_ASSERT(!bOk && !errors.isEmpty(), "Inconsistent error reporting");
285 GMX_THROW(InvalidInputError(errors.toString()));
288 SelectionList result;
289 SelectionDataList::const_iterator i;
291 for (i = sc->sel.begin() + oldCount; i != sc->sel.end(); ++i)
293 result.push_back(Selection(i->get()));
301 void SelectionCollection::Impl::resolveExternalGroups(
302 const SelectionTreeElementPointer &root,
303 MessageStringCollector *errors)
306 if (root->type == SEL_GROUPREF)
311 // TODO: Improve error messages
312 errors->append("Unknown group referenced in a selection");
315 else if (root->u.gref.name != NULL)
317 char *name = root->u.gref.name;
318 if (!gmx_ana_indexgrps_find(&root->u.cgrp, grps_, name))
320 // TODO: Improve error messages
321 errors->append("Unknown group referenced in a selection");
331 if (!gmx_ana_indexgrps_extract(&root->u.cgrp, grps_,
334 // TODO: Improve error messages
335 errors->append("Unknown group referenced in a selection");
341 root->type = SEL_CONST;
342 root->setName(root->u.cgrp.name);
346 SelectionTreeElementPointer child = root->child;
349 resolveExternalGroups(child, errors);
355 /********************************************************************
356 * SelectionCollection
359 SelectionCollection::SelectionCollection()
365 SelectionCollection::~SelectionCollection()
371 SelectionCollection::initOptions(Options *options)
373 const char * const debug_levels[]
374 = { "no", "basic", "compile", "eval", "full" };
376 bool bAllowNonAtomOutput = false;
377 SelectionDataList::const_iterator iter;
378 for (iter = impl_->sc_.sel.begin(); iter != impl_->sc_.sel.end(); ++iter)
380 const internal::SelectionData &sel = **iter;
381 if (!sel.hasFlag(efSelection_OnlyAtoms))
383 bAllowNonAtomOutput = true;
387 const char *const *postypes = PositionCalculationCollection::typeEnumValues;
388 options->addOption(StringOption("selrpos")
389 .enumValueFromNullTerminatedArray(postypes)
390 .store(&impl_->rpost_).defaultValue(postypes[0])
391 .description("Selection reference positions"));
392 if (bAllowNonAtomOutput)
394 options->addOption(StringOption("seltype")
395 .enumValueFromNullTerminatedArray(postypes)
396 .store(&impl_->spost_).defaultValue(postypes[0])
397 .description("Default selection output positions"));
401 impl_->spost_ = postypes[0];
403 GMX_RELEASE_ASSERT(impl_->debugLevel_ >= 0 && impl_->debugLevel_ <= 4,
404 "Debug level out of range");
405 options->addOption(StringOption("seldebug").hidden(impl_->debugLevel_ == 0)
406 .enumValue(debug_levels)
407 .defaultValue(debug_levels[impl_->debugLevel_])
408 .storeEnumIndex(&impl_->debugLevel_)
409 .description("Print out selection trees for debugging"));
414 SelectionCollection::setReferencePosType(const char *type)
416 GMX_RELEASE_ASSERT(type != NULL, "Cannot assign NULL position type");
417 // Check that the type is valid, throw if it is not.
418 e_poscalc_t dummytype;
420 PositionCalculationCollection::typeFromEnum(type, &dummytype, &dummyflags);
421 impl_->rpost_ = type;
426 SelectionCollection::setOutputPosType(const char *type)
428 GMX_RELEASE_ASSERT(type != NULL, "Cannot assign NULL position type");
429 // Check that the type is valid, throw if it is not.
430 e_poscalc_t dummytype;
432 PositionCalculationCollection::typeFromEnum(type, &dummytype, &dummyflags);
433 impl_->spost_ = type;
438 SelectionCollection::setDebugLevel(int debugLevel)
440 impl_->debugLevel_ = debugLevel;
445 SelectionCollection::setTopology(t_topology *top, int natoms)
447 GMX_RELEASE_ASSERT(natoms > 0 || top != NULL,
448 "The number of atoms must be given if there is no topology");
449 // Get the number of atoms from the topology if it is not given.
452 natoms = top->atoms.nr;
454 gmx_ana_selcollection_t *sc = &impl_->sc_;
455 // Do this first, as it allocates memory, while the others don't throw.
456 gmx_ana_index_init_simple(&sc->gall, natoms, NULL);
457 sc->pcc.setTopology(top);
463 SelectionCollection::setIndexGroups(gmx_ana_indexgrps_t *grps)
465 GMX_RELEASE_ASSERT(grps == NULL || !impl_->bExternalGroupsSet_,
466 "Can only set external groups once or clear them afterwards");
468 impl_->bExternalGroupsSet_ = true;
470 MessageStringCollector errors;
471 SelectionTreeElementPointer root = impl_->sc_.root;
474 impl_->resolveExternalGroups(root, &errors);
477 if (!errors.isEmpty())
479 GMX_THROW(InvalidInputError(errors.toString()));
485 SelectionCollection::requiresTopology() const
490 if (!impl_->rpost_.empty())
493 // Should not throw, because has been checked earlier.
494 PositionCalculationCollection::typeFromEnum(impl_->rpost_.c_str(),
496 if (type != POS_ATOM)
501 if (!impl_->spost_.empty())
504 // Should not throw, because has been checked earlier.
505 PositionCalculationCollection::typeFromEnum(impl_->spost_.c_str(),
507 if (type != POS_ATOM)
513 SelectionTreeElementPointer sel = impl_->sc_.root;
516 if (_gmx_selelem_requires_top(*sel))
527 SelectionCollection::parseFromStdin(int nr, bool bInteractive)
531 _gmx_sel_init_lexer(&scanner, &impl_->sc_, bInteractive, nr,
532 impl_->bExternalGroupsSet_,
534 return runParser(scanner, true, nr);
539 SelectionCollection::parseFromFile(const std::string &filename)
545 File file(filename, "r");
546 // TODO: Exception-safe way of using the lexer.
547 _gmx_sel_init_lexer(&scanner, &impl_->sc_, false, -1,
548 impl_->bExternalGroupsSet_,
550 _gmx_sel_set_lex_input_file(scanner, file.handle());
551 return runParser(scanner, false, -1);
553 catch (GromacsException &ex)
555 ex.prependContext(formatString(
556 "Error in parsing selections from file '%s'",
564 SelectionCollection::parseFromString(const std::string &str)
568 _gmx_sel_init_lexer(&scanner, &impl_->sc_, false, -1,
569 impl_->bExternalGroupsSet_,
571 _gmx_sel_set_lex_input_str(scanner, str.c_str());
572 return runParser(scanner, false, -1);
577 SelectionCollection::compile()
579 if (impl_->sc_.top == NULL && requiresTopology())
581 GMX_THROW(InconsistentInputError("Selection requires topology information, but none provided"));
583 if (!impl_->bExternalGroupsSet_)
585 setIndexGroups(NULL);
587 if (impl_->debugLevel_ >= 1)
589 printTree(stderr, false);
592 SelectionCompiler compiler;
593 compiler.compile(this);
595 if (impl_->debugLevel_ >= 1)
597 std::fprintf(stderr, "\n");
598 printTree(stderr, false);
599 std::fprintf(stderr, "\n");
600 impl_->sc_.pcc.printTree(stderr);
601 std::fprintf(stderr, "\n");
603 impl_->sc_.pcc.initEvaluation();
604 if (impl_->debugLevel_ >= 1)
606 impl_->sc_.pcc.printTree(stderr);
607 std::fprintf(stderr, "\n");
610 // TODO: It would be nicer to associate the name of the selection option
611 // (if available) to the error message.
612 SelectionDataList::const_iterator iter;
613 for (iter = impl_->sc_.sel.begin(); iter != impl_->sc_.sel.end(); ++iter)
615 const internal::SelectionData &sel = **iter;
616 if (sel.hasFlag(efSelection_OnlyAtoms))
618 if (sel.type() != INDEX_ATOM)
620 std::string message = formatString(
621 "Selection '%s' does not evaluate to individual atoms. "
622 "This is not allowed in this context.",
623 sel.selectionText());
624 GMX_THROW(InvalidInputError(message));
627 if (sel.hasFlag(efSelection_DisallowEmpty))
629 if (sel.posCount() == 0)
631 std::string message = formatString(
632 "Selection '%s' never matches any atoms.",
633 sel.selectionText());
634 GMX_THROW(InvalidInputError(message));
642 SelectionCollection::evaluate(t_trxframe *fr, t_pbc *pbc)
644 impl_->sc_.pcc.initFrame();
646 SelectionEvaluator evaluator;
647 evaluator.evaluate(this, fr, pbc);
649 if (impl_->debugLevel_ >= 3)
651 std::fprintf(stderr, "\n");
652 printTree(stderr, true);
658 SelectionCollection::evaluateFinal(int nframes)
660 SelectionEvaluator evaluator;
661 evaluator.evaluateFinal(this, nframes);
666 SelectionCollection::printTree(FILE *fp, bool bValues) const
668 SelectionTreeElementPointer sel = impl_->sc_.root;
671 _gmx_selelem_print_tree(fp, *sel, bValues, 0);
678 SelectionCollection::printXvgrInfo(FILE *out, output_env_t oenv) const
680 if (output_env_get_xvg_format(oenv) != exvgNONE)
682 const gmx_ana_selcollection_t &sc = impl_->sc_;
683 std::fprintf(out, "# Selections:\n");
684 for (int i = 0; i < sc.nvars; ++i)
686 std::fprintf(out, "# %s\n", sc.varstrs[i]);
688 for (size_t i = 0; i < sc.sel.size(); ++i)
690 std::fprintf(out, "# %s\n", sc.sel[i]->selectionText());
692 std::fprintf(out, "#\n");
698 SelectionCollection::createDefaultHelpTopic()
700 return createSelectionHelpTopic();