src/gromacs/selection/tests/selectioncollection.cpp

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  35 /*! \internal \file
  36  * \brief
  37  * Tests selection parsing and compilation.
  38  *
  39  * \author Teemu Murtola <teemu.murtola@gmail.com>
  40  * \ingroup module_selection
  41  */
  42 #include "gmxpre.h"
  43
  44 #include "gromacs/selection/selectioncollection.h"
  45
  46 #include <gtest/gtest.h>
  47
  48 #include "gromacs/fileio/trx.h"
  49 #include "gromacs/options/basicoptions.h"
  50 #include "gromacs/options/options.h"
  51 #include "gromacs/selection/indexutil.h"
  52 #include "gromacs/selection/selection.h"
  53 #include "gromacs/topology/topology.h"
  54 #include "gromacs/utility/arrayref.h"
  55 #include "gromacs/utility/exceptions.h"
  56 #include "gromacs/utility/flags.h"
  57 #include "gromacs/utility/gmxregex.h"
  58 #include "gromacs/utility/stringutil.h"
  59
  60 #include "testutils/refdata.h"
  61 #include "testutils/testasserts.h"
  62 #include "testutils/testfilemanager.h"
  63 #include "testutils/testoptions.h"
  64
  65 #include "toputils.h"
  66
  67 namespace
  68 {
  69
  70 /********************************************************************
  71  * Test fixture for selection testing
  72  */
  73
  74 class SelectionCollectionTest : public ::testing::Test
  75 {
  76     public:
  77         static int               s_debugLevel;
  78
  79         SelectionCollectionTest();
  80         ~SelectionCollectionTest();
  81
  82         void setAtomCount(int natoms)
  83         {
  84             ASSERT_NO_THROW_GMX(sc_.setTopology(NULL, natoms));
  85         }
  86         void loadTopology(const char *filename);
  87         void setTopology();
  88         void loadIndexGroups(const char *filename);
  89
  90         gmx::test::TopologyManager  topManager_;
  91         gmx::SelectionCollection    sc_;
  92         gmx::SelectionList          sel_;
  93         t_topology                 *top_;
  94         t_trxframe                 *frame_;
  95         gmx_ana_indexgrps_t        *grps_;
  96 };
  97
  98 int SelectionCollectionTest::s_debugLevel = 0;
  99
 100 // \cond/\endcond do not seem to work here with Doxygen 1.8.5 parser.
 101 #ifndef DOXYGEN
 102 GMX_TEST_OPTIONS(SelectionCollectionTestOptions, options)
 103 {
 104     options->addOption(gmx::IntegerOption("seldebug")
 105                            .store(&SelectionCollectionTest::s_debugLevel)
 106                            .description("Set selection debug level"));
 107 }
 108 #endif
 109
 110 SelectionCollectionTest::SelectionCollectionTest()
 111     : top_(NULL), frame_(NULL), grps_(NULL)
 112 {
 113     topManager_.requestFrame();
 114     sc_.setDebugLevel(s_debugLevel);
 115     sc_.setReferencePosType("atom");
 116     sc_.setOutputPosType("atom");
 117 }
 118
 119 SelectionCollectionTest::~SelectionCollectionTest()
 120 {
 121     if (grps_ != NULL)
 122     {
 123         gmx_ana_indexgrps_free(grps_);
 124     }
 125 }
 126
 127 void
 128 SelectionCollectionTest::loadTopology(const char *filename)
 129 {
 130     topManager_.loadTopology(filename);
 131     setTopology();
 132 }
 133
 134 void
 135 SelectionCollectionTest::setTopology()
 136 {
 137     top_   = topManager_.topology();
 138     frame_ = topManager_.frame();
 139
 140     ASSERT_NO_THROW_GMX(sc_.setTopology(top_, -1));
 141 }
 142
 143 void
 144 SelectionCollectionTest::loadIndexGroups(const char *filename)
 145 {
 146     GMX_RELEASE_ASSERT(grps_ == NULL,
 147                        "External groups can only be loaded once");
 148     std::string fullpath =
 149         gmx::test::TestFileManager::getInputFilePath(filename);
 150     gmx_ana_indexgrps_init(&grps_, NULL, fullpath.c_str());
 151     sc_.setIndexGroups(grps_);
 152 }
 153
 154
 155 /********************************************************************
 156  * Test fixture for selection testing with reference data
 157  */
 158
 159 class SelectionCollectionDataTest : public SelectionCollectionTest
 160 {
 161     public:
 162         enum TestFlag
 163         {
 164             efTestEvaluation            = 1<<0,
 165             efTestPositionAtoms         = 1<<1,
 166             efTestPositionCoordinates   = 1<<2,
 167             efTestPositionMapping       = 1<<3,
 168             efTestPositionMasses        = 1<<4,
 169             efTestPositionCharges       = 1<<5,
 170             efTestSelectionNames        = 1<<6,
 171             efDontTestCompiledAtoms     = 1<<8
 172         };
 173         typedef gmx::FlagsTemplate<TestFlag> TestFlags;
 174
 175         SelectionCollectionDataTest()
 176             : checker_(data_.rootChecker()), count_(0), framenr_(0)
 177         {
 178         }
 179
 180         void setFlags(TestFlags flags) { flags_ = flags; }
 181
 182         void runParser(const gmx::ConstArrayRef<const char *> &selections);
 183         void runCompiler();
 184         void runEvaluate();
 185         void runEvaluateFinal();
 186
 187         void runTest(int                                     natoms,
 188                      const gmx::ConstArrayRef<const char *> &selections);
 189         void runTest(const char                             *filename,
 190                      const gmx::ConstArrayRef<const char *> &selections);
 191
 192     private:
 193         static void checkSelection(gmx::test::TestReferenceChecker *checker,
 194                                    const gmx::Selection &sel, TestFlags flags);
 195
 196         void checkCompiled();
 197
 198         gmx::test::TestReferenceData    data_;
 199         gmx::test::TestReferenceChecker checker_;
 200         size_t                          count_;
 201         int                             framenr_;
 202         TestFlags                       flags_;
 203 };
 204
 205
 206 void
 207 SelectionCollectionDataTest::checkSelection(
 208         gmx::test::TestReferenceChecker *checker,
 209         const gmx::Selection &sel, TestFlags flags)
 210 {
 211     using gmx::test::TestReferenceChecker;
 212
 213     {
 214         gmx::ConstArrayRef<int> atoms = sel.atomIndices();
 215         checker->checkSequence(atoms.begin(), atoms.end(), "Atoms");
 216     }
 217     if (flags.test(efTestPositionAtoms)
 218         || flags.test(efTestPositionCoordinates)
 219         || flags.test(efTestPositionMapping)
 220         || flags.test(efTestPositionMasses)
 221         || flags.test(efTestPositionCharges))
 222     {
 223         TestReferenceChecker compound(
 224                 checker->checkSequenceCompound("Positions", sel.posCount()));
 225         for (int i = 0; i < sel.posCount(); ++i)
 226         {
 227             TestReferenceChecker          poscompound(compound.checkCompound("Position", NULL));
 228             const gmx::SelectionPosition &p = sel.position(i);
 229             if (flags.test(efTestPositionAtoms))
 230             {
 231                 gmx::ConstArrayRef<int> atoms = p.atomIndices();
 232                 poscompound.checkSequence(atoms.begin(), atoms.end(), "Atoms");
 233             }
 234             if (flags.test(efTestPositionCoordinates))
 235             {
 236                 poscompound.checkVector(p.x(), "Coordinates");
 237             }
 238             if (flags.test(efTestPositionMapping))
 239             {
 240                 poscompound.checkInteger(p.refId(), "RefId");
 241                 poscompound.checkInteger(p.mappedId(), "MappedId");
 242             }
 243             if (flags.test(efTestPositionMasses))
 244             {
 245                 poscompound.checkReal(p.mass(), "Mass");
 246             }
 247             if (flags.test(efTestPositionCharges))
 248             {
 249                 poscompound.checkReal(p.charge(), "Charge");
 250             }
 251         }
 252     }
 253 }
 254
 255
 256 void
 257 SelectionCollectionDataTest::runParser(
 258         const gmx::ConstArrayRef<const char *> &selections)
 259 {
 260     using gmx::test::TestReferenceChecker;
 261
 262     TestReferenceChecker compound(checker_.checkCompound("ParsedSelections", "Parsed"));
 263     size_t               varcount = 0;
 264     count_ = 0;
 265     for (size_t i = 0; i < selections.size(); ++i)
 266     {
 267         SCOPED_TRACE(std::string("Parsing selection \"")
 268                      + selections[i] + "\"");
 269         gmx::SelectionList result;
 270         ASSERT_NO_THROW_GMX(result = sc_.parseFromString(selections[i]));
 271         sel_.insert(sel_.end(), result.begin(), result.end());
 272         if (sel_.size() == count_)
 273         {
 274             std::string          id = gmx::formatString("Variable%d", static_cast<int>(varcount + 1));
 275             TestReferenceChecker varcompound(
 276                     compound.checkCompound("ParsedVariable", id.c_str()));
 277             varcompound.checkString(selections[i], "Input");
 278             ++varcount;
 279         }
 280         else
 281         {
 282             std::string          id = gmx::formatString("Selection%d", static_cast<int>(count_ + 1));
 283             TestReferenceChecker selcompound(
 284                     compound.checkCompound("ParsedSelection", id.c_str()));
 285             selcompound.checkString(selections[i], "Input");
 286             if (flags_.test(efTestSelectionNames))
 287             {
 288                 selcompound.checkString(sel_[count_].name(), "Name");
 289             }
 290             selcompound.checkString(sel_[count_].selectionText(), "Text");
 291             selcompound.checkBoolean(sel_[count_].isDynamic(), "Dynamic");
 292             ++count_;
 293         }
 294     }
 295 }
 296
 297
 298 void
 299 SelectionCollectionDataTest::runCompiler()
 300 {
 301     ASSERT_NO_THROW_GMX(sc_.compile());
 302     ASSERT_EQ(count_, sel_.size());
 303     checkCompiled();
 304 }
 305
 306
 307 void
 308 SelectionCollectionDataTest::checkCompiled()
 309 {
 310     using gmx::test::TestReferenceChecker;
 311     const TestFlags      mask = ~TestFlags(efTestPositionCoordinates);
 312
 313     TestReferenceChecker compound(checker_.checkCompound("CompiledSelections", "Compiled"));
 314     for (size_t i = 0; i < count_; ++i)
 315     {
 316         SCOPED_TRACE(std::string("Checking selection \"") +
 317                      sel_[i].selectionText() + "\"");
 318         std::string          id = gmx::formatString("Selection%d", static_cast<int>(i + 1));
 319         TestReferenceChecker selcompound(
 320                 compound.checkCompound("Selection", id.c_str()));
 321         if (flags_.test(efTestSelectionNames))
 322         {
 323             selcompound.checkString(sel_[i].name(), "Name");
 324         }
 325         if (!flags_.test(efDontTestCompiledAtoms))
 326         {
 327             checkSelection(&selcompound, sel_[i], flags_ & mask);
 328         }
 329     }
 330 }
 331
 332
 333 void
 334 SelectionCollectionDataTest::runEvaluate()
 335 {
 336     using gmx::test::TestReferenceChecker;
 337
 338     ++framenr_;
 339     ASSERT_NO_THROW_GMX(sc_.evaluate(frame_, NULL));
 340     std::string          frame = gmx::formatString("Frame%d", framenr_);
 341     TestReferenceChecker compound(
 342             checker_.checkCompound("EvaluatedSelections", frame.c_str()));
 343     for (size_t i = 0; i < count_; ++i)
 344     {
 345         SCOPED_TRACE(std::string("Checking selection \"") +
 346                      sel_[i].selectionText() + "\"");
 347         std::string          id = gmx::formatString("Selection%d", static_cast<int>(i + 1));
 348         TestReferenceChecker selcompound(
 349                 compound.checkCompound("Selection", id.c_str()));
 350         checkSelection(&selcompound, sel_[i], flags_);
 351     }
 352 }
 353
 354
 355 void
 356 SelectionCollectionDataTest::runEvaluateFinal()
 357 {
 358     ASSERT_NO_THROW_GMX(sc_.evaluateFinal(framenr_));
 359     checkCompiled();
 360 }
 361
 362
 363 void
 364 SelectionCollectionDataTest::runTest(
 365         int natoms, const gmx::ConstArrayRef<const char *> &selections)
 366 {
 367     ASSERT_NO_FATAL_FAILURE(runParser(selections));
 368     ASSERT_NO_FATAL_FAILURE(setAtomCount(natoms));
 369     ASSERT_NO_FATAL_FAILURE(runCompiler());
 370 }
 371
 372
 373 void
 374 SelectionCollectionDataTest::runTest(
 375         const char *filename, const gmx::ConstArrayRef<const char *> &selections)
 376 {
 377     ASSERT_NO_FATAL_FAILURE(runParser(selections));
 378     ASSERT_NO_FATAL_FAILURE(loadTopology(filename));
 379     ASSERT_NO_FATAL_FAILURE(runCompiler());
 380     if (flags_.test(efTestEvaluation))
 381     {
 382         ASSERT_NO_FATAL_FAILURE(runEvaluate());
 383         ASSERT_NO_FATAL_FAILURE(runEvaluateFinal());
 384     }
 385 }
 386
 387
 388 /********************************************************************
 389  * Tests for SelectionCollection functionality without reference data
 390  */
 391
 392 TEST_F(SelectionCollectionTest, HandlesNoSelections)
 393 {
 394     EXPECT_FALSE(sc_.requiresTopology());
 395     EXPECT_NO_THROW_GMX(sc_.compile());
 396 }
 397
 398 TEST_F(SelectionCollectionTest, HandlesVelocityAndForceRequests)
 399 {
 400     ASSERT_NO_THROW_GMX(sel_ = sc_.parseFromString("atomnr 1 to 10; none"));
 401     ASSERT_NO_FATAL_FAILURE(setAtomCount(10));
 402     ASSERT_EQ(2U, sel_.size());
 403     ASSERT_NO_THROW_GMX(sel_[0].setEvaluateVelocities(true));
 404     ASSERT_NO_THROW_GMX(sel_[1].setEvaluateVelocities(true));
 405     ASSERT_NO_THROW_GMX(sel_[0].setEvaluateForces(true));
 406     ASSERT_NO_THROW_GMX(sel_[1].setEvaluateForces(true));
 407     ASSERT_NO_THROW_GMX(sc_.compile());
 408     EXPECT_TRUE(sel_[0].hasVelocities());
 409     EXPECT_TRUE(sel_[1].hasVelocities());
 410     EXPECT_TRUE(sel_[0].hasForces());
 411     EXPECT_TRUE(sel_[1].hasForces());
 412 }
 413
 414 TEST_F(SelectionCollectionTest, ParsesSelectionsFromFile)
 415 {
 416     ASSERT_NO_THROW_GMX(sel_ = sc_.parseFromFile(
 417                                     gmx::test::TestFileManager::getInputFilePath("selfile.dat")));
 418     // These should match the contents of selfile.dat
 419     ASSERT_EQ(2U, sel_.size());
 420     EXPECT_STREQ("resname RA RB", sel_[0].selectionText());
 421     EXPECT_STREQ("resname RB RC", sel_[1].selectionText());
 422 }
 423
 424 TEST_F(SelectionCollectionTest, HandlesAtypicalWhitespace)
 425 {
 426     ASSERT_NO_THROW_GMX(sel_ = sc_.parseFromString("atomnr\n1\r\nto\t10;\vatomnr 3\f to 14\r"));
 427     ASSERT_EQ(2U, sel_.size());
 428     EXPECT_STREQ("atomnr 1 to 10", sel_[0].selectionText());
 429     // TODO: Get rid of the trailing whitespace.
 430     EXPECT_STREQ("atomnr 3 to 14 ", sel_[1].selectionText());
 431 }
 432
 433 TEST_F(SelectionCollectionTest, HandlesInvalidRegularExpressions)
 434 {
 435     ASSERT_NO_FATAL_FAILURE(loadTopology("simple.gro"));
 436     EXPECT_THROW_GMX({
 437                          sc_.parseFromString("resname ~ \"R[A\"");
 438                          sc_.compile();
 439                      }, gmx::InvalidInputError);
 440 }
 441
 442 TEST_F(SelectionCollectionTest, HandlesUnsupportedRegularExpressions)
 443 {
 444     if (!gmx::Regex::isSupported())
 445     {
 446         ASSERT_NO_FATAL_FAILURE(loadTopology("simple.gro"));
 447         EXPECT_THROW_GMX({
 448                              sc_.parseFromString("resname \"R[AD]\"");
 449                              sc_.compile();
 450                          }, gmx::InvalidInputError);
 451     }
 452 }
 453
 454 TEST_F(SelectionCollectionTest, HandlesMissingMethodParamValue)
 455 {
 456     EXPECT_THROW_GMX(sc_.parseFromString("mindist from atomnr 1 cutoff"),
 457                      gmx::InvalidInputError);
 458 }
 459
 460 TEST_F(SelectionCollectionTest, HandlesMissingMethodParamValue2)
 461 {
 462     EXPECT_THROW_GMX(sc_.parseFromString("within 1 of"),
 463                      gmx::InvalidInputError);
 464 }
 465
 466 TEST_F(SelectionCollectionTest, HandlesMissingMethodParamValue3)
 467 {
 468     EXPECT_THROW_GMX(sc_.parseFromString("within of atomnr 1"),
 469                      gmx::InvalidInputError);
 470 }
 471
 472 // TODO: Tests for more parser errors
 473
 474 TEST_F(SelectionCollectionTest, HandlesUnknownGroupReferenceParser1)
 475 {
 476     ASSERT_NO_THROW_GMX(sc_.setIndexGroups(NULL));
 477     EXPECT_THROW_GMX(sc_.parseFromString("group \"foo\""), gmx::InconsistentInputError);
 478     EXPECT_THROW_GMX(sc_.parseFromString("4"), gmx::InconsistentInputError);
 479 }
 480
 481 TEST_F(SelectionCollectionTest, HandlesUnknownGroupReferenceParser2)
 482 {
 483     ASSERT_NO_THROW_GMX(loadIndexGroups("simple.ndx"));
 484     EXPECT_THROW_GMX(sc_.parseFromString("group \"foo\""), gmx::InconsistentInputError);
 485     EXPECT_THROW_GMX(sc_.parseFromString("4"), gmx::InconsistentInputError);
 486 }
 487
 488 TEST_F(SelectionCollectionTest, HandlesUnknownGroupReferenceDelayed1)
 489 {
 490     ASSERT_NO_THROW_GMX(sc_.parseFromString("group \"foo\""));
 491     ASSERT_NO_FATAL_FAILURE(setAtomCount(10));
 492     EXPECT_THROW_GMX(sc_.setIndexGroups(NULL), gmx::InconsistentInputError);
 493     EXPECT_THROW_GMX(sc_.compile(), gmx::APIError);
 494 }
 495
 496 TEST_F(SelectionCollectionTest, HandlesUnknownGroupReferenceDelayed2)
 497 {
 498     ASSERT_NO_THROW_GMX(sc_.parseFromString("group 4; group \"foo\""));
 499     ASSERT_NO_FATAL_FAILURE(setAtomCount(10));
 500     EXPECT_THROW_GMX(loadIndexGroups("simple.ndx"), gmx::InconsistentInputError);
 501     EXPECT_THROW_GMX(sc_.compile(), gmx::APIError);
 502 }
 503
 504 TEST_F(SelectionCollectionTest, HandlesUnsortedGroupReference)
 505 {
 506     ASSERT_NO_THROW_GMX(loadIndexGroups("simple.ndx"));
 507     EXPECT_THROW_GMX(sc_.parseFromString("atomnr 1 to 3 and group \"GrpUnsorted\""),
 508                      gmx::InconsistentInputError);
 509     EXPECT_THROW_GMX(sc_.parseFromString("group 2 or atomnr 2 to 5"),
 510                      gmx::InconsistentInputError);
 511     EXPECT_THROW_GMX(sc_.parseFromString("within 1 of group 2"),
 512                      gmx::InconsistentInputError);
 513 }
 514
 515 TEST_F(SelectionCollectionTest, HandlesUnsortedGroupReferenceDelayed)
 516 {
 517     ASSERT_NO_THROW_GMX(sc_.parseFromString("atomnr 1 to 3 and group \"GrpUnsorted\""));
 518     ASSERT_NO_THROW_GMX(sc_.parseFromString("atomnr 1 to 3 and group 2"));
 519     EXPECT_THROW_GMX(loadIndexGroups("simple.ndx"), gmx::InconsistentInputError);
 520     // TODO: Add a separate check in the selection compiler for a safer API
 521     // (makes sense in the future if the compiler needs the information for
 522     // other purposes as well).
 523     // EXPECT_THROW_GMX(sc_.compile(), gmx::APIError);
 524 }
 525
 526 TEST_F(SelectionCollectionTest, HandlesOutOfRangeAtomIndexInGroup)
 527 {
 528     ASSERT_NO_THROW_GMX(sc_.setTopology(NULL, 5));
 529     ASSERT_NO_THROW_GMX(loadIndexGroups("simple.ndx"));
 530     EXPECT_THROW_GMX(sc_.parseFromString("group \"GrpB\""), gmx::InconsistentInputError);
 531 }
 532
 533 TEST_F(SelectionCollectionTest, HandlesOutOfRangeAtomIndexInGroupDelayed)
 534 {
 535     ASSERT_NO_THROW_GMX(loadIndexGroups("simple.ndx"));
 536     ASSERT_NO_THROW_GMX(sc_.parseFromString("group \"GrpB\""));
 537     EXPECT_THROW_GMX(sc_.setTopology(NULL, 5), gmx::InconsistentInputError);
 538 }
 539
 540 TEST_F(SelectionCollectionTest, HandlesOutOfRangeAtomIndexInGroupDelayed2)
 541 {
 542     ASSERT_NO_THROW_GMX(sc_.setTopology(NULL, 5));
 543     ASSERT_NO_THROW_GMX(sc_.parseFromString("group \"GrpB\""));
 544     EXPECT_THROW_GMX(loadIndexGroups("simple.ndx"), gmx::InconsistentInputError);
 545 }
 546
 547 TEST_F(SelectionCollectionTest, RecoversFromMissingMoleculeInfo)
 548 {
 549     ASSERT_NO_THROW_GMX(sc_.parseFromString("molindex 1 to 5"));
 550     ASSERT_NO_FATAL_FAILURE(loadTopology("simple.gro"));
 551     EXPECT_THROW_GMX(sc_.compile(), gmx::InconsistentInputError);
 552 }
 553
 554 TEST_F(SelectionCollectionTest, RecoversFromMissingAtomTypes)
 555 {
 556     ASSERT_NO_THROW_GMX(sc_.parseFromString("type CA"));
 557     ASSERT_NO_FATAL_FAILURE(loadTopology("simple.gro"));
 558     EXPECT_THROW_GMX(sc_.compile(), gmx::InconsistentInputError);
 559 }
 560
 561 TEST_F(SelectionCollectionTest, RecoversFromMissingPDBInfo)
 562 {
 563     ASSERT_NO_THROW_GMX(sc_.parseFromString("altloc A"));
 564     ASSERT_NO_FATAL_FAILURE(loadTopology("simple.gro"));
 565     EXPECT_THROW_GMX(sc_.compile(), gmx::InconsistentInputError);
 566 }
 567
 568 TEST_F(SelectionCollectionTest, RecoversFromInvalidPermutation)
 569 {
 570     ASSERT_NO_THROW_GMX(sc_.parseFromString("all permute 1 1"));
 571     ASSERT_NO_FATAL_FAILURE(setAtomCount(10));
 572     EXPECT_THROW_GMX(sc_.compile(), gmx::InvalidInputError);
 573 }
 574
 575 TEST_F(SelectionCollectionTest, RecoversFromInvalidPermutation2)
 576 {
 577     ASSERT_NO_THROW_GMX(sc_.parseFromString("all permute 3 2 1"));
 578     ASSERT_NO_FATAL_FAILURE(setAtomCount(10));
 579     EXPECT_THROW_GMX(sc_.compile(), gmx::InconsistentInputError);
 580 }
 581
 582 TEST_F(SelectionCollectionTest, RecoversFromInvalidPermutation3)
 583 {
 584     ASSERT_NO_THROW_GMX(sc_.parseFromString("x < 1.5 permute 3 2 1"));
 585     ASSERT_NO_FATAL_FAILURE(loadTopology("simple.gro"));
 586     ASSERT_NO_THROW_GMX(sc_.compile());
 587     EXPECT_THROW_GMX(sc_.evaluate(frame_, NULL), gmx::InconsistentInputError);
 588 }
 589
 590 TEST_F(SelectionCollectionTest, HandlesFramesWithTooSmallAtomSubsets)
 591 {
 592     ASSERT_NO_THROW_GMX(sc_.parseFromString("atomnr 3 to 10"));
 593     ASSERT_NO_FATAL_FAILURE(loadTopology("simple.gro"));
 594     ASSERT_NO_THROW_GMX(sc_.compile());
 595     frame_->natoms = 8;
 596     EXPECT_THROW_GMX(sc_.evaluate(frame_, NULL), gmx::InconsistentInputError);
 597 }
 598
 599 TEST_F(SelectionCollectionTest, HandlesFramesWithTooSmallAtomSubsets2)
 600 {
 601     // Evaluating the positions will require atoms 1-9.
 602     ASSERT_NO_THROW_GMX(sc_.parseFromString("whole_res_com of atomnr 2 5 7"));
 603     ASSERT_NO_FATAL_FAILURE(loadTopology("simple.gro"));
 604     ASSERT_NO_THROW_GMX(sc_.compile());
 605     frame_->natoms = 8;
 606     EXPECT_THROW_GMX(sc_.evaluate(frame_, NULL), gmx::InconsistentInputError);
 607 }
 608
 609 TEST_F(SelectionCollectionTest, HandlesFramesWithTooSmallAtomSubsets3)
 610 {
 611     ASSERT_NO_THROW_GMX(sc_.parseFromString("mindistance from atomnr 1 to 5 < 2"));
 612     ASSERT_NO_FATAL_FAILURE(loadTopology("simple.gro"));
 613     ASSERT_NO_THROW_GMX(sc_.compile());
 614     frame_->natoms = 10;
 615     EXPECT_THROW_GMX(sc_.evaluate(frame_, NULL), gmx::InconsistentInputError);
 616 }
 617
 618 // TODO: Tests for more evaluation errors
 619
 620
 621 /********************************************************************
 622  * Tests for selection keywords
 623  */
 624
 625 TEST_F(SelectionCollectionDataTest, HandlesAllNone)
 626 {
 627     static const char * const selections[] = {
 628         "all",
 629         "none"
 630     };
 631     runTest(10, selections);
 632 }
 633
 634 TEST_F(SelectionCollectionDataTest, HandlesAtomnr)
 635 {
 636     static const char * const selections[] = {
 637         "atomnr 1 to 3 6 to 8",
 638         "atomnr 4 2 5 to 7",
 639         "atomnr <= 5"
 640     };
 641     runTest(10, selections);
 642 }
 643
 644 TEST_F(SelectionCollectionDataTest, HandlesResnr)
 645 {
 646     static const char * const selections[] = {
 647         "resnr 1 2 5",
 648         "resid 4 to 3"
 649     };
 650     runTest("simple.gro", selections);
 651 }
 652
 653 TEST_F(SelectionCollectionDataTest, HandlesResIndex)
 654 {
 655     static const char * const selections[] = {
 656         "resindex 1 4",
 657         "residue 1 3"
 658     };
 659     runTest("simple.pdb", selections);
 660 }
 661
 662 TEST_F(SelectionCollectionDataTest, HandlesMolIndex)
 663 {
 664     static const char * const selections[] = {
 665         "molindex 1 4",
 666         "molecule 2 3 5"
 667     };
 668     ASSERT_NO_FATAL_FAILURE(runParser(selections));
 669     ASSERT_NO_FATAL_FAILURE(loadTopology("simple.gro"));
 670     topManager_.initUniformMolecules(3);
 671     ASSERT_NO_FATAL_FAILURE(runCompiler());
 672 }
 673
 674 TEST_F(SelectionCollectionDataTest, HandlesAtomname)
 675 {
 676     static const char * const selections[] = {
 677         "name CB",
 678         "atomname S1 S2"
 679     };
 680     runTest("simple.gro", selections);
 681 }
 682
 683 TEST_F(SelectionCollectionDataTest, HandlesPdbAtomname)
 684 {
 685     static const char * const selections[] = {
 686         "name HG21",
 687         "name 1HG2",
 688         "pdbname HG21 CB",
 689         "pdbatomname 1HG2"
 690     };
 691     runTest("simple.pdb", selections);
 692 }
 693
 694
 695 TEST_F(SelectionCollectionDataTest, HandlesAtomtype)
 696 {
 697     static const char * const selections[] = {
 698         "atomtype CA"
 699     };
 700     ASSERT_NO_FATAL_FAILURE(runParser(selections));
 701     ASSERT_NO_FATAL_FAILURE(loadTopology("simple.gro"));
 702     const char *const types[] = { "CA", "SA", "SB" };
 703     topManager_.initAtomTypes(types);
 704     ASSERT_NO_FATAL_FAILURE(runCompiler());
 705 }
 706
 707 TEST_F(SelectionCollectionDataTest, HandlesChain)
 708 {
 709     static const char * const selections[] = {
 710         "chain A",
 711         "chain B"
 712     };
 713     runTest("simple.pdb", selections);
 714 }
 715
 716 TEST_F(SelectionCollectionDataTest, HandlesMass)
 717 {
 718     static const char * const selections[] = {
 719         "mass > 5"
 720     };
 721     ASSERT_NO_FATAL_FAILURE(runParser(selections));
 722     ASSERT_NO_FATAL_FAILURE(loadTopology("simple.gro"));
 723     for (int i = 0; i < top_->atoms.nr; ++i)
 724     {
 725         top_->atoms.atom[i].m = 1.0 + i;
 726     }
 727     ASSERT_NO_FATAL_FAILURE(runCompiler());
 728 }
 729
 730 TEST_F(SelectionCollectionDataTest, HandlesCharge)
 731 {
 732     static const char * const selections[] = {
 733         "charge < 0.5"
 734     };
 735     ASSERT_NO_FATAL_FAILURE(runParser(selections));
 736     ASSERT_NO_FATAL_FAILURE(loadTopology("simple.gro"));
 737     for (int i = 0; i < top_->atoms.nr; ++i)
 738     {
 739         top_->atoms.atom[i].q = i / 10.0;
 740     }
 741     ASSERT_NO_FATAL_FAILURE(runCompiler());
 742 }
 743
 744 TEST_F(SelectionCollectionDataTest, HandlesAltLoc)
 745 {
 746     static const char * const selections[] = {
 747         "altloc \" \"",
 748         "altloc A"
 749     };
 750     runTest("simple.pdb", selections);
 751 }
 752
 753 TEST_F(SelectionCollectionDataTest, HandlesInsertCode)
 754 {
 755     static const char * const selections[] = {
 756         "insertcode \" \"",
 757         "insertcode A"
 758     };
 759     runTest("simple.pdb", selections);
 760 }
 761
 762 TEST_F(SelectionCollectionDataTest, HandlesOccupancy)
 763 {
 764     static const char * const selections[] = {
 765         "occupancy 1",
 766         "occupancy < .5"
 767     };
 768     runTest("simple.pdb", selections);
 769 }
 770
 771 TEST_F(SelectionCollectionDataTest, HandlesBeta)
 772 {
 773     static const char * const selections[] = {
 774         "beta 0",
 775         "beta >= 0.3"
 776     };
 777     runTest("simple.pdb", selections);
 778 }
 779
 780 TEST_F(SelectionCollectionDataTest, HandlesResname)
 781 {
 782     static const char * const selections[] = {
 783         "resname RA",
 784         "resname RB RC"
 785     };
 786     runTest("simple.gro", selections);
 787 }
 788
 789 TEST_F(SelectionCollectionDataTest, HandlesCoordinateKeywords)
 790 {
 791     static const char * const selections[] = {
 792         "x < 3",
 793         "y >= 3",
 794         "x {-1 to 2}"
 795     };
 796     setFlags(TestFlags() | efTestEvaluation | efTestPositionCoordinates);
 797     runTest("simple.gro", selections);
 798 }
 799
 800
 801 TEST_F(SelectionCollectionDataTest, HandlesSameResidue)
 802 {
 803     static const char * const selections[] = {
 804         "same residue as atomnr 1 4 12"
 805     };
 806     runTest("simple.gro", selections);
 807 }
 808
 809
 810 TEST_F(SelectionCollectionDataTest, HandlesSameResidueName)
 811 {
 812     static const char * const selections[] = {
 813         "same resname as atomnr 1 14"
 814     };
 815     runTest("simple.gro", selections);
 816 }
 817
 818
 819 TEST_F(SelectionCollectionDataTest, HandlesPositionKeywords)
 820 {
 821     static const char * const selections[] = {
 822         "cog of resnr 1 3",
 823         "res_cog of name CB and resnr 1 3",
 824         "whole_res_cog of name CB and resnr 1 3",
 825         "part_res_cog of x < 3",
 826         "dyn_res_cog of x < 3"
 827     };
 828     setFlags(TestFlags() | efTestEvaluation | efTestPositionCoordinates
 829              | efTestPositionAtoms);
 830     runTest("simple.gro", selections);
 831 }
 832
 833
 834 TEST_F(SelectionCollectionDataTest, HandlesDistanceKeyword)
 835 {
 836     static const char * const selections[] = {
 837         "distance from cog of resnr 1 < 2"
 838     };
 839     setFlags(TestFlags() | efTestEvaluation | efTestPositionCoordinates);
 840     runTest("simple.gro", selections);
 841 }
 842
 843
 844 TEST_F(SelectionCollectionDataTest, HandlesMinDistanceKeyword)
 845 {
 846     static const char * const selections[] = {
 847         "mindistance from resnr 1 < 2"
 848     };
 849     setFlags(TestFlags() | efTestEvaluation | efTestPositionCoordinates);
 850     runTest("simple.gro", selections);
 851 }
 852
 853
 854 TEST_F(SelectionCollectionDataTest, HandlesWithinKeyword)
 855 {
 856     static const char * const selections[] = {
 857         "within 1 of resnr 2"
 858     };
 859     setFlags(TestFlags() | efTestEvaluation | efTestPositionCoordinates);
 860     runTest("simple.gro", selections);
 861 }
 862
 863
 864 TEST_F(SelectionCollectionDataTest, HandlesInSolidAngleKeyword)
 865 {
 866     // Both of these should evaluate to empty on a correct implementation.
 867     static const char * const selections[] = {
 868         "resname TP and not insolidangle center cog of resname C span resname R cutoff 20",
 869         "resname TN and insolidangle center cog of resname C span resname R cutoff 20"
 870     };
 871     setFlags(TestFlags() | efDontTestCompiledAtoms | efTestEvaluation);
 872     runTest("sphere.gro", selections);
 873 }
 874
 875
 876 TEST_F(SelectionCollectionDataTest, HandlesPermuteModifier)
 877 {
 878     static const char * const selections[] = {
 879         "all permute 3 1 2",
 880         "res_cog of resnr 1 to 4 permute 2 1",
 881         "name CB S1 and res_cog x < 3 permute 2 1"
 882     };
 883     setFlags(TestFlags() | efTestEvaluation | efTestPositionCoordinates
 884              | efTestPositionAtoms | efTestPositionMapping);
 885     runTest("simple.gro", selections);
 886 }
 887
 888
 889 TEST_F(SelectionCollectionDataTest, HandlesPlusModifier)
 890 {
 891     static const char * const selections[] = {
 892         "name S2 plus name S1",
 893         "res_cog of resnr 2 plus res_cog of resnr 1 plus res_cog of resnr 3",
 894         "name S1 and y < 3 plus res_cog of x < 2.5"
 895     };
 896     setFlags(TestFlags() | efTestEvaluation | efTestPositionCoordinates
 897              | efTestPositionAtoms | efTestPositionMapping);
 898     runTest("simple.gro", selections);
 899 }
 900
 901
 902 TEST_F(SelectionCollectionDataTest, HandlesMergeModifier)
 903 {
 904     static const char * const selections[] = {
 905         "name S2 merge name S1",
 906         "resnr 1 2 and name S2 merge resnr 1 2 and name S1 merge res_cog of resnr 1 2",
 907         "name S1 and x < 2.5 merge res_cog of x < 2.5"
 908     };
 909     setFlags(TestFlags() | efTestEvaluation | efTestPositionCoordinates
 910              | efTestPositionAtoms | efTestPositionMapping);
 911     runTest("simple.gro", selections);
 912 }
 913
 914
 915 /********************************************************************
 916  * Tests for generic selection evaluation
 917  */
 918
 919 TEST_F(SelectionCollectionDataTest, ComputesMassesAndCharges)
 920 {
 921     static const char * const selections[] = {
 922         "name CB",
 923         "y > 2",
 924         "res_cog of y > 2"
 925     };
 926     setFlags(TestFlags() | efTestEvaluation | efTestPositionAtoms
 927              | efTestPositionMasses | efTestPositionCharges);
 928     ASSERT_NO_FATAL_FAILURE(runParser(selections));
 929     ASSERT_NO_FATAL_FAILURE(loadTopology("simple.gro"));
 930     for (int i = 0; i < top_->atoms.nr; ++i)
 931     {
 932         top_->atoms.atom[i].m =   1.0 + i / 100.0;
 933         top_->atoms.atom[i].q = -(1.0 + i / 100.0);
 934     }
 935     ASSERT_NO_FATAL_FAILURE(runCompiler());
 936     ASSERT_NO_FATAL_FAILURE(runEvaluate());
 937     ASSERT_NO_FATAL_FAILURE(runEvaluateFinal());
 938 }
 939
 940 TEST_F(SelectionCollectionDataTest, ComputesMassesAndChargesWithoutTopology)
 941 {
 942     static const char * const selections[] = {
 943         "atomnr 1 to 3 8 to 9",
 944         "y > 2",
 945         "cog of (y > 2)"
 946     };
 947     setFlags(TestFlags() | efTestPositionAtoms
 948              | efTestPositionMasses | efTestPositionCharges);
 949     runTest(10, selections);
 950 }
 951
 952
 953 /********************************************************************
 954  * Tests for selection syntactic constructs
 955  */
 956
 957 TEST_F(SelectionCollectionDataTest, HandlesSelectionNames)
 958 {
 959     static const char * const selections[] = {
 960         "\"GroupSelection\" group \"GrpA\"",
 961         "\"DynamicSelection\" x < 5",
 962         "y < 3"
 963     };
 964     setFlags(TestFlags() | efTestSelectionNames);
 965     ASSERT_NO_THROW_GMX(loadIndexGroups("simple.ndx"));
 966     runTest(10, selections);
 967 }
 968
 969 TEST_F(SelectionCollectionDataTest, HandlesIndexGroupsInSelections)
 970 {
 971     static const char * const selections[] = {
 972         "group \"GrpA\"",
 973         "GrpB",
 974         "1",
 975         // These test that the name of the group is not too eagerly promoted to
 976         // the name of the selection.
 977         "group \"GrpB\" and resname RB",
 978         "group \"GrpA\" permute 5 3 2 1 4",
 979         "group \"GrpA\" plus group \"GrpB\"",
 980         "res_cog of group \"GrpA\""
 981     };
 982     setFlags(TestFlags() | efTestSelectionNames);
 983     ASSERT_NO_THROW_GMX(loadIndexGroups("simple.ndx"));
 984     runTest("simple.gro", selections);
 985 }
 986
 987 TEST_F(SelectionCollectionDataTest, HandlesIndexGroupsInSelectionsDelayed)
 988 {
 989     static const char * const selections[] = {
 990         "group \"GrpA\"",
 991         "GrpB",
 992         "1",
 993         "group \"GrpB\" and resname RB"
 994     };
 995     setFlags(TestFlags() | efTestSelectionNames);
 996     ASSERT_NO_FATAL_FAILURE(runParser(selections));
 997     ASSERT_NO_FATAL_FAILURE(loadTopology("simple.gro"));
 998     ASSERT_NO_THROW_GMX(loadIndexGroups("simple.ndx"));
 999     ASSERT_NO_FATAL_FAILURE(runCompiler());
1000 }
1001
1002 TEST_F(SelectionCollectionDataTest, HandlesUnsortedIndexGroupsInSelections)
1003 {
1004     static const char * const selections[] = {
1005         "foo = group \"GrpUnsorted\"",
1006         "group \"GrpUnsorted\"",
1007         "GrpUnsorted",
1008         "2",
1009         "res_cog of group \"GrpUnsorted\"",
1010         "group \"GrpUnsorted\" permute 2 1",
1011         "foo"
1012     };
1013     setFlags(TestFlags() | efTestPositionAtoms | efTestPositionMapping
1014              | efTestSelectionNames);
1015     ASSERT_NO_THROW_GMX(loadIndexGroups("simple.ndx"));
1016     runTest("simple.gro", selections);
1017 }
1018
1019 TEST_F(SelectionCollectionDataTest, HandlesUnsortedIndexGroupsInSelectionsDelayed)
1020 {
1021     static const char * const selections[] = {
1022         "foo = group \"GrpUnsorted\"",
1023         "group \"GrpUnsorted\"",
1024         "GrpUnsorted",
1025         "2",
1026         "res_cog of group \"GrpUnsorted\"",
1027         "group \"GrpUnsorted\" permute 2 1",
1028         "foo"
1029     };
1030     ASSERT_NO_FATAL_FAILURE(runParser(selections));
1031     ASSERT_NO_FATAL_FAILURE(loadTopology("simple.gro"));
1032     ASSERT_NO_THROW_GMX(loadIndexGroups("simple.ndx"));
1033     ASSERT_NO_FATAL_FAILURE(runCompiler());
1034 }
1035
1036
1037 TEST_F(SelectionCollectionDataTest, HandlesConstantPositions)
1038 {
1039     static const char * const selections[] = {
1040         "[1, -2, 3.5]"
1041     };
1042     setFlags(TestFlags() | efTestEvaluation | efTestPositionCoordinates
1043              | efTestPositionMapping);
1044     runTest("simple.gro", selections);
1045 }
1046
1047
1048 TEST_F(SelectionCollectionDataTest, HandlesConstantPositionsWithModifiers)
1049 {
1050     static const char * const selections[] = {
1051         "[0, 0, 0] plus [0, 1, 0]"
1052     };
1053     setFlags(TestFlags() | efTestEvaluation | efTestPositionCoordinates
1054              | efTestPositionMapping);
1055     runTest("simple.gro", selections);
1056 }
1057
1058
1059 TEST_F(SelectionCollectionDataTest, HandlesWithinConstantPositions)
1060 {
1061     static const char * const selections[] = {
1062         "within 1 of [2, 1, 0]"
1063     };
1064     setFlags(TestFlags() | efTestEvaluation | efTestPositionCoordinates);
1065     runTest("simple.gro", selections);
1066 }
1067
1068
1069 TEST_F(SelectionCollectionDataTest, HandlesOverlappingIntegerRanges)
1070 {
1071     static const char * const selections[] = {
1072         "atomnr 2 to 4 5 to 8",
1073         "atomnr 2 to 5 4 to 7"
1074     };
1075     ASSERT_NO_FATAL_FAILURE(runTest(10, selections));
1076 }
1077
1078
1079 TEST_F(SelectionCollectionDataTest, HandlesOverlappingRealRanges)
1080 {
1081     static const char * const selections[] = {
1082         "charge {-0.35 to -0.05 0.25 to 0.75}",
1083         "charge {0.05 to -0.3 -0.05 to 0.55}"
1084     };
1085     ASSERT_NO_FATAL_FAILURE(runParser(selections));
1086     ASSERT_NO_FATAL_FAILURE(loadTopology("simple.gro"));
1087     for (int i = 0; i < top_->atoms.nr; ++i)
1088     {
1089         top_->atoms.atom[i].q = i / 10.0 - 0.5;
1090     }
1091     ASSERT_NO_FATAL_FAILURE(runCompiler());
1092 }
1093
1094
1095 TEST_F(SelectionCollectionDataTest, HandlesForcedStringMatchingMode)
1096 {
1097     static const char * const selections[] = {
1098         "name = S1 \"C?\"",
1099         "name ? S1 \"C?\""
1100     };
1101     runTest("simple.gro", selections);
1102 }
1103
1104
1105 TEST_F(SelectionCollectionDataTest, HandlesWildcardMatching)
1106 {
1107     static const char * const selections[] = {
1108         "name \"S?\"",
1109         "name ? \"S?\""
1110     };
1111     runTest("simple.gro", selections);
1112 }
1113
1114
1115 TEST_F(SelectionCollectionDataTest, HandlesRegexMatching)
1116 {
1117     static const char * const selections[] = {
1118         "resname \"R[BD]\"",
1119         "resname ~ \"R[BD]\""
1120     };
1121     if (gmx::Regex::isSupported())
1122     {
1123         runTest("simple.gro", selections);
1124     }
1125 }
1126
1127
1128 TEST_F(SelectionCollectionDataTest, HandlesBasicBoolean)
1129 {
1130     static const char * const selections[] = {
1131         "atomnr 1 to 5 and atomnr 2 to 7",
1132         "atomnr 1 to 5 or not atomnr 3 to 8",
1133         "not not atomnr 1 to 5 and atomnr 2 to 6 and not not atomnr 3 to 7",
1134         "atomnr 1 to 5 and (atomnr 2 to 7 and atomnr 3 to 6)",
1135         "x < 5 and atomnr 1 to 5 and y < 3 and atomnr 2 to 4"
1136     };
1137     runTest(10, selections);
1138 }
1139
1140
1141 TEST_F(SelectionCollectionDataTest, HandlesDynamicAtomValuedParameters)
1142 {
1143     static const char * const selections[] = {
1144         "same residue as (atomnr 3 5 13 or y > 5)",
1145         "(resnr 1 3 5 or x > 10) and same residue as (atomnr 3 5 13 or z > 5)"
1146     };
1147     setFlags(TestFlags() | efTestEvaluation);
1148     runTest("simple.gro", selections);
1149 }
1150
1151
1152 TEST_F(SelectionCollectionDataTest, HandlesEmptySelectionWithUnevaluatedExpressions)
1153 {
1154     static const char * const selections[] = {
1155         "none and x > 2",
1156         "none and same resname as resnr 2"
1157     };
1158     runTest("simple.gro", selections);
1159 }
1160
1161
1162 TEST_F(SelectionCollectionDataTest, HandlesEmptyReferenceForSame)
1163 {
1164     static const char * const selections[] = {
1165         "same residue as none",
1166         "same resname as none"
1167     };
1168     runTest("simple.gro", selections);
1169 }
1170
1171
1172 TEST_F(SelectionCollectionDataTest, HandlesPositionModifiersForKeywords)
1173 {
1174     static const char * const selections[] = {
1175         "res_cog x > 2",
1176         "name CB and res_cog y > 2.5"
1177     };
1178     setFlags(TestFlags() | efTestEvaluation);
1179     runTest("simple.gro", selections);
1180 }
1181
1182
1183 TEST_F(SelectionCollectionDataTest, HandlesPositionModifiersForMethods)
1184 {
1185     static const char * const selections[] = {
1186         "res_cog distance from cog of resnr 1 < 2",
1187         "res_cog within 2 of cog of resnr 1"
1188     };
1189     setFlags(TestFlags() | efTestEvaluation);
1190     runTest("simple.gro", selections);
1191 }
1192
1193
1194 TEST_F(SelectionCollectionDataTest, HandlesKeywordOfPositions)
1195 {
1196     static const char * const selections[] = {
1197         "x < y of cog of resnr 2"
1198     };
1199     setFlags(TestFlags() | efTestEvaluation);
1200     runTest("simple.gro", selections);
1201 }
1202
1203 TEST_F(SelectionCollectionDataTest, HandlesKeywordOfPositionsInArithmetic)
1204 {
1205     static const char * const selections[] = {
1206         "x - y of cog of resnr 2 < 0"
1207     };
1208     setFlags(TestFlags() | efTestEvaluation);
1209     runTest("simple.gro", selections);
1210 }
1211
1212
1213 TEST_F(SelectionCollectionDataTest, HandlesNumericComparisons)
1214 {
1215     static const char * const selections[] = {
1216         "x > 2",
1217         "2 < x",
1218         "y > resnr",
1219         "resnr < 2.5",
1220         "2.5 > resnr"
1221     };
1222     setFlags(TestFlags() | efTestEvaluation | efTestPositionCoordinates);
1223     runTest("simple.gro", selections);
1224 }
1225
1226
1227 TEST_F(SelectionCollectionDataTest, HandlesArithmeticExpressions)
1228 {
1229     static const char * const selections[] = {
1230         "x+1 > 3",
1231         "(y-1)^2 <= 1",
1232         "x+--1 > 3",
1233         "-x+-1 < -3"
1234     };
1235     setFlags(TestFlags() | efTestEvaluation | efTestPositionCoordinates);
1236     runTest("simple.gro", selections);
1237 }
1238
1239
1240 TEST_F(SelectionCollectionDataTest, HandlesNumericVariables)
1241 {
1242     static const char * const selections[] = {
1243         "value = x + y",
1244         "value <= 4",
1245         "index = resnr",
1246         "index < 3"
1247     };
1248     setFlags(TestFlags() | efTestEvaluation | efTestPositionCoordinates);
1249     runTest("simple.gro", selections);
1250 }
1251
1252
1253 TEST_F(SelectionCollectionDataTest, HandlesComplexNumericVariables)
1254 {
1255     static const char * const selections[] = {
1256         "value = x + y",
1257         "resname RA and value <= 4",
1258         "resname RA RB and x < 3 and value <= 4",
1259         "index = atomnr",
1260         "resname RA and index < 3",
1261         "resname RB and y < 3 and index < 6"
1262     };
1263     setFlags(TestFlags() | efTestEvaluation | efTestPositionCoordinates);
1264     runTest("simple.gro", selections);
1265 }
1266
1267
1268 TEST_F(SelectionCollectionDataTest, HandlesPositionVariables)
1269 {
1270     static const char * const selections[] = {
1271         "foo = res_cog of resname RA",
1272         "foo",
1273         "within 1 of foo",
1274         "bar = cog of resname RA",
1275         "bar",
1276         "within 1 of bar"
1277     };
1278     setFlags(TestFlags() | efTestEvaluation | efTestPositionCoordinates);
1279     runTest("simple.gro", selections);
1280 }
1281
1282
1283 TEST_F(SelectionCollectionDataTest, HandlesConstantPositionInVariable)
1284 {
1285     static const char * const selections[] = {
1286         "constpos = [1.0, 2.5, 0.5]",
1287         "constpos",
1288         "within 2 of constpos"
1289     };
1290     setFlags(TestFlags() | efTestEvaluation | efTestPositionCoordinates
1291              | efTestPositionAtoms);
1292     runTest("simple.gro", selections);
1293 }
1294
1295
1296 TEST_F(SelectionCollectionDataTest, HandlesNumericConstantsInVariables)
1297 {
1298     static const char * const selections[] = {
1299         "constint = 4",
1300         "constreal1 = 0.5",
1301         "constreal2 = 2.7",
1302         "resnr < constint",
1303         "x + constreal1 < constreal2"
1304     };
1305     setFlags(TestFlags() | efTestEvaluation | efTestPositionCoordinates);
1306     runTest("simple.gro", selections);
1307 }
1308
1309
1310 /********************************************************************
1311  * Tests for complex boolean syntax
1312  */
1313
1314 TEST_F(SelectionCollectionDataTest, HandlesBooleanStaticAnalysis)
1315 {
1316     static const char * const selections[] = {
1317         "atomnr 1 to 5 and atomnr 2 to 7 and x < 2",
1318         "atomnr 1 to 5 and (atomnr 4 to 7 or x < 2)",
1319         "atomnr 1 to 5 and y < 3 and (atomnr 4 to 7 or x < 2)",
1320         "atomnr 1 to 5 and not (atomnr 4 to 7 or x < 2)",
1321         "atomnr 1 to 5 or (atomnr 4 to 6 and (atomnr 5 to 7 or x < 2))"
1322     };
1323     runTest(10, selections);
1324 }
1325
1326
1327 TEST_F(SelectionCollectionDataTest, HandlesBooleanStaticAnalysisWithVariables)
1328 {
1329     static const char * const selections[] = {
1330         "foo = atomnr 4 to 7 or x < 2",
1331         "atomnr 1 to 4 and foo",
1332         "atomnr 2 to 6 and y < 3 and foo",
1333         "atomnr 6 to 10 and not foo"
1334     };
1335     runTest(10, selections);
1336 }
1337
1338
1339 TEST_F(SelectionCollectionDataTest, HandlesBooleanStaticAnalysisWithMoreVariables)
1340 {
1341     static const char * const selections[] = {
1342         "foo = atomnr 4 to 7",
1343         "bar = foo and x < 2",
1344         "bar2 = foo and y < 2",
1345         "atomnr 1 to 4 and bar",
1346         "atomnr 2 to 6 and y < 3 and bar2",
1347         "atomnr 6 to 10 and not foo"
1348     };
1349     runTest(10, selections);
1350 }
1351
1352
1353 /********************************************************************
1354  * Tests for complex subexpression cases
1355  *
1356  * These tests use some knowledge of the implementation to trigger different
1357  * paths in the code.
1358  */
1359
1360 TEST_F(SelectionCollectionDataTest, HandlesUnusedVariables)
1361 {
1362     static const char * const selections[] = {
1363         "unused1 = atomnr 1 to 3",
1364         "foo = atomnr 4 to 7",
1365         "atomnr 1 to 6 and foo",
1366         "unused2 = atomnr 3 to 5"
1367     };
1368     runTest(10, selections);
1369 }
1370
1371
1372 TEST_F(SelectionCollectionDataTest, HandlesVariablesWithStaticEvaluationGroups)
1373 {
1374     static const char * const selections[] = {
1375         "foo = atomnr 4 to 7 and x < 2",
1376         "atomnr 1 to 5 and foo",
1377         "atomnr 3 to 7 and foo"
1378     };
1379     runTest(10, selections);
1380 }
1381
1382
1383 TEST_F(SelectionCollectionDataTest, HandlesVariablesWithMixedEvaluationGroups)
1384 {
1385     static const char * const selections[] = {
1386         "foo = atomnr 4 to 7 and x < 2",
1387         "atomnr 1 to 6 and foo",
1388         "within 1 of foo",
1389         "foo"
1390     };
1391     runTest(10, selections);
1392 }
1393
1394
1395 TEST_F(SelectionCollectionDataTest, HandlesVariablesWithMixedEvaluationGroups2)
1396 {
1397     static const char * const selections[] = {
1398         "foo = atomnr 1 to 8 and x < 10",
1399         "atomnr 1 to 5 and y < 10 and foo",
1400         "foo"
1401     };
1402     setFlags(TestFlags() | efTestEvaluation);
1403     runTest("simple.gro", selections);
1404 }
1405
1406
1407 } // namespace