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