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/options/basicoptions.h"
  49 #include "gromacs/options/ioptionscontainer.h"
  50 #include "gromacs/selection/indexutil.h"
  51 #include "gromacs/selection/selection.h"
  52 #include "gromacs/topology/topology.h"
  53 #include "gromacs/trajectory/trajectoryframe.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/interactivetest.h"
  61 #include "testutils/refdata.h"
  62 #include "testutils/testasserts.h"
  63 #include "testutils/testfilemanager.h"
  64 #include "testutils/testoptions.h"
  65
  66 #include "toputils.h"
  67
  68 namespace
  69 {
  70
  71 /********************************************************************
  72  * Test fixture for selection testing
  73  */
  74
  75 class SelectionCollectionTest : public ::testing::Test
  76 {
  77     public:
  78         static int               s_debugLevel;
  79
  80         SelectionCollectionTest();
  81         ~SelectionCollectionTest();
  82
  83         void setAtomCount(int natoms)
  84         {
  85             ASSERT_NO_THROW_GMX(sc_.setTopology(nullptr, natoms));
  86         }
  87         void loadTopology(const char *filename);
  88         void setTopology();
  89         void loadIndexGroups(const char *filename);
  90
  91         gmx::test::TopologyManager  topManager_;
  92         gmx::SelectionCollection    sc_;
  93         gmx::SelectionList          sel_;
  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     : grps_(nullptr)
 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_ != nullptr)
 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     ASSERT_NO_THROW_GMX(sc_.setTopology(topManager_.topology(), -1));
 137 }
 138
 139 void
 140 SelectionCollectionTest::loadIndexGroups(const char *filename)
 141 {
 142     GMX_RELEASE_ASSERT(grps_ == nullptr,
 143                        "External groups can only be loaded once");
 144     std::string fullpath =
 145         gmx::test::TestFileManager::getInputFilePath(filename);
 146     gmx_ana_indexgrps_init(&grps_, nullptr, fullpath.c_str());
 147     sc_.setIndexGroups(grps_);
 148 }
 149
 150
 151 /********************************************************************
 152  * Test fixture for interactive SelectionCollection tests
 153  */
 154
 155 class SelectionCollectionInteractiveTest : public SelectionCollectionTest
 156 {
 157     public:
 158         SelectionCollectionInteractiveTest()
 159             : helper_(data_.rootChecker())
 160         {
 161         }
 162
 163         void runTest(int count, bool bInteractive,
 164                      const gmx::ConstArrayRef<const char *> &input);
 165
 166         gmx::test::TestReferenceData      data_;
 167         gmx::test::InteractiveTestHelper  helper_;
 168 };
 169
 170 void SelectionCollectionInteractiveTest::runTest(
 171         int count, bool bInteractive,
 172         const gmx::ConstArrayRef<const char *> &inputLines)
 173 {
 174     helper_.setInputLines(inputLines);
 175     // TODO: Check something about the returned selections as well.
 176     ASSERT_NO_THROW_GMX(sc_.parseInteractive(
 177                                 count, &helper_.inputStream(),
 178                                 bInteractive ? &helper_.outputStream() : nullptr,
 179                                 "for test context"));
 180     helper_.checkSession();
 181 }
 182
 183
 184 /********************************************************************
 185  * Test fixture for selection testing with reference data
 186  */
 187
 188 class SelectionCollectionDataTest : public SelectionCollectionTest
 189 {
 190     public:
 191         enum TestFlag
 192         {
 193             efTestEvaluation            = 1<<0,
 194             efTestPositionAtoms         = 1<<1,
 195             efTestPositionCoordinates   = 1<<2,
 196             efTestPositionMapping       = 1<<3,
 197             efTestPositionMasses        = 1<<4,
 198             efTestPositionCharges       = 1<<5,
 199             efTestSelectionNames        = 1<<6,
 200             efDontTestCompiledAtoms     = 1<<8
 201         };
 202         typedef gmx::FlagsTemplate<TestFlag> TestFlags;
 203
 204         SelectionCollectionDataTest()
 205             : checker_(data_.rootChecker()), count_(0), framenr_(0)
 206         {
 207         }
 208
 209         void setFlags(TestFlags flags) { flags_ = flags; }
 210
 211         void runParser(const gmx::ConstArrayRef<const char *> &selections);
 212         void runCompiler();
 213         void runEvaluate();
 214         void runEvaluateFinal();
 215
 216         void runTest(int                                     natoms,
 217                      const gmx::ConstArrayRef<const char *> &selections);
 218         void runTest(const char                             *filename,
 219                      const gmx::ConstArrayRef<const char *> &selections);
 220
 221     private:
 222         static void checkSelection(gmx::test::TestReferenceChecker *checker,
 223                                    const gmx::Selection &sel, TestFlags flags);
 224
 225         void checkCompiled();
 226
 227         gmx::test::TestReferenceData    data_;
 228         gmx::test::TestReferenceChecker checker_;
 229         size_t                          count_;
 230         int                             framenr_;
 231         TestFlags                       flags_;
 232 };
 233
 234
 235 void
 236 SelectionCollectionDataTest::checkSelection(
 237         gmx::test::TestReferenceChecker *checker,
 238         const gmx::Selection &sel, TestFlags flags)
 239 {
 240     using gmx::test::TestReferenceChecker;
 241
 242     {
 243         gmx::ConstArrayRef<int> atoms = sel.atomIndices();
 244         checker->checkSequence(atoms.begin(), atoms.end(), "Atoms");
 245     }
 246     if (flags.test(efTestPositionAtoms)
 247         || flags.test(efTestPositionCoordinates)
 248         || flags.test(efTestPositionMapping)
 249         || flags.test(efTestPositionMasses)
 250         || flags.test(efTestPositionCharges))
 251     {
 252         TestReferenceChecker compound(
 253                 checker->checkSequenceCompound("Positions", sel.posCount()));
 254         for (int i = 0; i < sel.posCount(); ++i)
 255         {
 256             TestReferenceChecker          poscompound(compound.checkCompound("Position", nullptr));
 257             const gmx::SelectionPosition &p = sel.position(i);
 258             if (flags.test(efTestPositionAtoms))
 259             {
 260                 gmx::ConstArrayRef<int> atoms = p.atomIndices();
 261                 poscompound.checkSequence(atoms.begin(), atoms.end(), "Atoms");
 262             }
 263             if (flags.test(efTestPositionCoordinates))
 264             {
 265                 poscompound.checkVector(p.x(), "Coordinates");
 266             }
 267             if (flags.test(efTestPositionMapping))
 268             {
 269                 poscompound.checkInteger(p.refId(), "RefId");
 270                 poscompound.checkInteger(p.mappedId(), "MappedId");
 271             }
 272             if (flags.test(efTestPositionMasses))
 273             {
 274                 poscompound.checkReal(p.mass(), "Mass");
 275             }
 276             if (flags.test(efTestPositionCharges))
 277             {
 278                 poscompound.checkReal(p.charge(), "Charge");
 279             }
 280         }
 281     }
 282 }
 283
 284
 285 void
 286 SelectionCollectionDataTest::runParser(
 287         const gmx::ConstArrayRef<const char *> &selections)
 288 {
 289     using gmx::test::TestReferenceChecker;
 290
 291     TestReferenceChecker compound(checker_.checkCompound("ParsedSelections", "Parsed"));
 292     size_t               varcount = 0;
 293     count_ = 0;
 294     for (size_t i = 0; i < selections.size(); ++i)
 295     {
 296         SCOPED_TRACE(std::string("Parsing selection \"")
 297                      + selections[i] + "\"");
 298         gmx::SelectionList result;
 299         ASSERT_NO_THROW_GMX(result = sc_.parseFromString(selections[i]));
 300         sel_.insert(sel_.end(), result.begin(), result.end());
 301         if (sel_.size() == count_)
 302         {
 303             std::string          id = gmx::formatString("Variable%d", static_cast<int>(varcount + 1));
 304             TestReferenceChecker varcompound(
 305                     compound.checkCompound("ParsedVariable", id.c_str()));
 306             varcompound.checkString(selections[i], "Input");
 307             ++varcount;
 308         }
 309         else
 310         {
 311             std::string          id = gmx::formatString("Selection%d", static_cast<int>(count_ + 1));
 312             TestReferenceChecker selcompound(
 313                     compound.checkCompound("ParsedSelection", id.c_str()));
 314             selcompound.checkString(selections[i], "Input");
 315             if (flags_.test(efTestSelectionNames))
 316             {
 317                 selcompound.checkString(sel_[count_].name(), "Name");
 318             }
 319             selcompound.checkString(sel_[count_].selectionText(), "Text");
 320             selcompound.checkBoolean(sel_[count_].isDynamic(), "Dynamic");
 321             ++count_;
 322         }
 323     }
 324 }
 325
 326
 327 void
 328 SelectionCollectionDataTest::runCompiler()
 329 {
 330     ASSERT_NO_THROW_GMX(sc_.compile());
 331     ASSERT_EQ(count_, sel_.size());
 332     checkCompiled();
 333 }
 334
 335
 336 void
 337 SelectionCollectionDataTest::checkCompiled()
 338 {
 339     using gmx::test::TestReferenceChecker;
 340     const TestFlags      mask = ~TestFlags(efTestPositionCoordinates);
 341
 342     TestReferenceChecker compound(checker_.checkCompound("CompiledSelections", "Compiled"));
 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         if (flags_.test(efTestSelectionNames))
 351         {
 352             selcompound.checkString(sel_[i].name(), "Name");
 353         }
 354         if (!flags_.test(efDontTestCompiledAtoms))
 355         {
 356             checkSelection(&selcompound, sel_[i], flags_ & mask);
 357         }
 358     }
 359 }
 360
 361
 362 void
 363 SelectionCollectionDataTest::runEvaluate()
 364 {
 365     using gmx::test::TestReferenceChecker;
 366
 367     ++framenr_;
 368     ASSERT_NO_THROW_GMX(sc_.evaluate(topManager_.frame(), nullptr));
 369     std::string          frame = gmx::formatString("Frame%d", framenr_);
 370     TestReferenceChecker compound(
 371             checker_.checkCompound("EvaluatedSelections", frame.c_str()));
 372     for (size_t i = 0; i < count_; ++i)
 373     {
 374         SCOPED_TRACE(std::string("Checking selection \"") +
 375                      sel_[i].selectionText() + "\"");
 376         std::string          id = gmx::formatString("Selection%d", static_cast<int>(i + 1));
 377         TestReferenceChecker selcompound(
 378                 compound.checkCompound("Selection", id.c_str()));
 379         checkSelection(&selcompound, sel_[i], flags_);
 380     }
 381 }
 382
 383
 384 void
 385 SelectionCollectionDataTest::runEvaluateFinal()
 386 {
 387     ASSERT_NO_THROW_GMX(sc_.evaluateFinal(framenr_));
 388     checkCompiled();
 389 }
 390
 391
 392 void
 393 SelectionCollectionDataTest::runTest(
 394         int natoms, const gmx::ConstArrayRef<const char *> &selections)
 395 {
 396     ASSERT_NO_FATAL_FAILURE(runParser(selections));
 397     ASSERT_NO_FATAL_FAILURE(setAtomCount(natoms));
 398     ASSERT_NO_FATAL_FAILURE(runCompiler());
 399 }
 400
 401
 402 void
 403 SelectionCollectionDataTest::runTest(
 404         const char *filename, const gmx::ConstArrayRef<const char *> &selections)
 405 {
 406     ASSERT_NO_FATAL_FAILURE(runParser(selections));
 407     ASSERT_NO_FATAL_FAILURE(loadTopology(filename));
 408     ASSERT_NO_FATAL_FAILURE(runCompiler());
 409     if (flags_.test(efTestEvaluation))
 410     {
 411         ASSERT_NO_FATAL_FAILURE(runEvaluate());
 412         ASSERT_NO_FATAL_FAILURE(runEvaluateFinal());
 413     }
 414 }
 415
 416
 417 /********************************************************************
 418  * Tests for SelectionCollection functionality without reference data
 419  */
 420
 421 TEST_F(SelectionCollectionTest, HandlesNoSelections)
 422 {
 423     EXPECT_FALSE(sc_.requiredTopologyProperties().hasAny());
 424     EXPECT_NO_THROW_GMX(sc_.compile());
 425     EXPECT_FALSE(sc_.requiredTopologyProperties().hasAny());
 426 }
 427
 428 TEST_F(SelectionCollectionTest, HandlesNoSelectionsWithDefaultPositionType)
 429 {
 430     EXPECT_NO_THROW_GMX(sc_.setOutputPosType("res_com"));
 431     EXPECT_TRUE(sc_.requiredTopologyProperties().needsTopology);
 432     EXPECT_TRUE(sc_.requiredTopologyProperties().needsMasses);
 433     EXPECT_NO_THROW_GMX(sc_.setOutputPosType("res_cog"));
 434     EXPECT_TRUE(sc_.requiredTopologyProperties().needsTopology);
 435     EXPECT_FALSE(sc_.requiredTopologyProperties().needsMasses);
 436     ASSERT_NO_THROW_GMX(sc_.parseFromString("atom of atomnr 1 to 10"));
 437     ASSERT_NO_FATAL_FAILURE(loadTopology("simple.gro"));
 438     ASSERT_NO_THROW_GMX(sc_.compile());
 439     EXPECT_FALSE(sc_.requiredTopologyProperties().hasAny());
 440 }
 441
 442 TEST_F(SelectionCollectionTest, HandlesVelocityAndForceRequests)
 443 {
 444     ASSERT_NO_THROW_GMX(sel_ = sc_.parseFromString("atomnr 1 to 10; none"));
 445     EXPECT_FALSE(sc_.requiredTopologyProperties().hasAny());
 446     ASSERT_NO_FATAL_FAILURE(setAtomCount(10));
 447     ASSERT_EQ(2U, sel_.size());
 448     ASSERT_NO_THROW_GMX(sel_[0].setEvaluateVelocities(true));
 449     ASSERT_NO_THROW_GMX(sel_[1].setEvaluateVelocities(true));
 450     ASSERT_NO_THROW_GMX(sel_[0].setEvaluateForces(true));
 451     ASSERT_NO_THROW_GMX(sel_[1].setEvaluateForces(true));
 452     EXPECT_FALSE(sc_.requiredTopologyProperties().hasAny());
 453     ASSERT_NO_THROW_GMX(sc_.compile());
 454     EXPECT_FALSE(sc_.requiredTopologyProperties().hasAny());
 455     EXPECT_TRUE(sel_[0].hasVelocities());
 456     EXPECT_TRUE(sel_[1].hasVelocities());
 457     EXPECT_TRUE(sel_[0].hasForces());
 458     EXPECT_TRUE(sel_[1].hasForces());
 459 }
 460
 461 TEST_F(SelectionCollectionTest, HandlesForceRequestForCenterOfGeometry)
 462 {
 463     ASSERT_NO_THROW_GMX(sel_ = sc_.parseFromString("res_cog of atomnr 1 to 10"));
 464     EXPECT_TRUE(sc_.requiredTopologyProperties().needsTopology);
 465     ASSERT_NO_FATAL_FAILURE(loadTopology("simple.gro"));
 466     ASSERT_EQ(1U, sel_.size());
 467     ASSERT_NO_THROW_GMX(sel_[0].setEvaluateForces(true));
 468     // In principle, the code could know here that the masses are required, but
 469     // currently it only knows this after compilation.
 470     ASSERT_NO_THROW_GMX(sc_.compile());
 471     EXPECT_TRUE(sc_.requiredTopologyProperties().needsMasses);
 472     EXPECT_TRUE(sel_[0].hasForces());
 473 }
 474
 475 TEST_F(SelectionCollectionTest, ParsesSelectionsFromFile)
 476 {
 477     ASSERT_NO_THROW_GMX(sel_ = sc_.parseFromFile(
 478                                     gmx::test::TestFileManager::getInputFilePath("selfile.dat")));
 479     // These should match the contents of selfile.dat
 480     ASSERT_EQ(2U, sel_.size());
 481     EXPECT_STREQ("resname RA RB", sel_[0].selectionText());
 482     EXPECT_STREQ("resname RB RC", sel_[1].selectionText());
 483 }
 484
 485 TEST_F(SelectionCollectionTest, HandlesAtypicalWhitespace)
 486 {
 487     ASSERT_NO_THROW_GMX(sel_ = sc_.parseFromString("atomnr\n1\r\nto\t10;\vatomnr 3\f to 14\r"));
 488     ASSERT_EQ(2U, sel_.size());
 489     EXPECT_STREQ("atomnr 1 to 10", sel_[0].selectionText());
 490     // TODO: Get rid of the trailing whitespace.
 491     EXPECT_STREQ("atomnr 3 to 14 ", sel_[1].selectionText());
 492 }
 493
 494 TEST_F(SelectionCollectionTest, HandlesInvalidRegularExpressions)
 495 {
 496     ASSERT_NO_FATAL_FAILURE(loadTopology("simple.gro"));
 497     EXPECT_THROW_GMX({
 498                          sc_.parseFromString("resname ~ \"R[A\"");
 499                          sc_.compile();
 500                      }, gmx::InvalidInputError);
 501 }
 502
 503 TEST_F(SelectionCollectionTest, HandlesUnsupportedRegularExpressions)
 504 {
 505     if (!gmx::Regex::isSupported())
 506     {
 507         ASSERT_NO_FATAL_FAILURE(loadTopology("simple.gro"));
 508         EXPECT_THROW_GMX({
 509                              sc_.parseFromString("resname \"R[AD]\"");
 510                              sc_.compile();
 511                          }, gmx::InvalidInputError);
 512     }
 513 }
 514
 515 TEST_F(SelectionCollectionTest, HandlesMissingMethodParamValue)
 516 {
 517     EXPECT_THROW_GMX(sc_.parseFromString("mindist from atomnr 1 cutoff"),
 518                      gmx::InvalidInputError);
 519 }
 520
 521 TEST_F(SelectionCollectionTest, HandlesMissingMethodParamValue2)
 522 {
 523     EXPECT_THROW_GMX(sc_.parseFromString("within 1 of"),
 524                      gmx::InvalidInputError);
 525 }
 526
 527 TEST_F(SelectionCollectionTest, HandlesMissingMethodParamValue3)
 528 {
 529     EXPECT_THROW_GMX(sc_.parseFromString("within of atomnr 1"),
 530                      gmx::InvalidInputError);
 531 }
 532
 533 // TODO: Tests for more parser errors
 534
 535 TEST_F(SelectionCollectionTest, HandlesUnknownGroupReferenceParser1)
 536 {
 537     ASSERT_NO_THROW_GMX(sc_.setIndexGroups(nullptr));
 538     EXPECT_THROW_GMX(sc_.parseFromString("group \"foo\""), gmx::InconsistentInputError);
 539     EXPECT_THROW_GMX(sc_.parseFromString("4"), gmx::InconsistentInputError);
 540 }
 541
 542 TEST_F(SelectionCollectionTest, HandlesUnknownGroupReferenceParser2)
 543 {
 544     ASSERT_NO_THROW_GMX(loadIndexGroups("simple.ndx"));
 545     EXPECT_THROW_GMX(sc_.parseFromString("group \"foo\""), gmx::InconsistentInputError);
 546     EXPECT_THROW_GMX(sc_.parseFromString("4"), gmx::InconsistentInputError);
 547 }
 548
 549 TEST_F(SelectionCollectionTest, HandlesUnknownGroupReferenceDelayed1)
 550 {
 551     ASSERT_NO_THROW_GMX(sc_.parseFromString("group \"foo\""));
 552     ASSERT_NO_FATAL_FAILURE(setAtomCount(10));
 553     EXPECT_THROW_GMX(sc_.setIndexGroups(nullptr), gmx::InconsistentInputError);
 554     EXPECT_THROW_GMX(sc_.compile(), gmx::APIError);
 555 }
 556
 557 TEST_F(SelectionCollectionTest, HandlesUnknownGroupReferenceDelayed2)
 558 {
 559     ASSERT_NO_THROW_GMX(sc_.parseFromString("group 4; group \"foo\""));
 560     ASSERT_NO_FATAL_FAILURE(setAtomCount(10));
 561     EXPECT_THROW_GMX(loadIndexGroups("simple.ndx"), gmx::InconsistentInputError);
 562     EXPECT_THROW_GMX(sc_.compile(), gmx::APIError);
 563 }
 564
 565 TEST_F(SelectionCollectionTest, HandlesUnsortedGroupReference)
 566 {
 567     ASSERT_NO_THROW_GMX(loadIndexGroups("simple.ndx"));
 568     EXPECT_THROW_GMX(sc_.parseFromString("atomnr 1 to 3 and group \"GrpUnsorted\""),
 569                      gmx::InconsistentInputError);
 570     EXPECT_THROW_GMX(sc_.parseFromString("group 2 or atomnr 2 to 5"),
 571                      gmx::InconsistentInputError);
 572     EXPECT_THROW_GMX(sc_.parseFromString("within 1 of group 2"),
 573                      gmx::InconsistentInputError);
 574 }
 575
 576 TEST_F(SelectionCollectionTest, HandlesUnsortedGroupReferenceDelayed)
 577 {
 578     ASSERT_NO_THROW_GMX(sc_.parseFromString("atomnr 1 to 3 and group \"GrpUnsorted\""));
 579     ASSERT_NO_THROW_GMX(sc_.parseFromString("atomnr 1 to 3 and group 2"));
 580     EXPECT_THROW_GMX(loadIndexGroups("simple.ndx"), gmx::InconsistentInputError);
 581     // TODO: Add a separate check in the selection compiler for a safer API
 582     // (makes sense in the future if the compiler needs the information for
 583     // other purposes as well).
 584     // EXPECT_THROW_GMX(sc_.compile(), gmx::APIError);
 585 }
 586
 587 TEST_F(SelectionCollectionTest, HandlesOutOfRangeAtomIndexInGroup)
 588 {
 589     ASSERT_NO_THROW_GMX(sc_.setTopology(nullptr, 5));
 590     ASSERT_NO_THROW_GMX(loadIndexGroups("simple.ndx"));
 591     EXPECT_THROW_GMX(sc_.parseFromString("group \"GrpB\""), gmx::InconsistentInputError);
 592 }
 593
 594 TEST_F(SelectionCollectionTest, HandlesOutOfRangeAtomIndexInGroupDelayed)
 595 {
 596     ASSERT_NO_THROW_GMX(loadIndexGroups("simple.ndx"));
 597     ASSERT_NO_THROW_GMX(sc_.parseFromString("group \"GrpB\""));
 598     EXPECT_THROW_GMX(sc_.setTopology(nullptr, 5), gmx::InconsistentInputError);
 599 }
 600
 601 TEST_F(SelectionCollectionTest, HandlesOutOfRangeAtomIndexInGroupDelayed2)
 602 {
 603     ASSERT_NO_THROW_GMX(sc_.setTopology(nullptr, 5));
 604     ASSERT_NO_THROW_GMX(sc_.parseFromString("group \"GrpB\""));
 605     EXPECT_THROW_GMX(loadIndexGroups("simple.ndx"), gmx::InconsistentInputError);
 606 }
 607
 608 TEST_F(SelectionCollectionTest, RecoversFromMissingMoleculeInfo)
 609 {
 610     ASSERT_NO_THROW_GMX(sc_.parseFromString("molindex 1 to 5"));
 611     ASSERT_NO_FATAL_FAILURE(loadTopology("simple.gro"));
 612     EXPECT_THROW_GMX(sc_.compile(), gmx::InconsistentInputError);
 613 }
 614
 615 TEST_F(SelectionCollectionTest, RecoversFromMissingAtomTypes)
 616 {
 617     ASSERT_NO_THROW_GMX(sc_.parseFromString("type CA"));
 618     ASSERT_NO_FATAL_FAILURE(loadTopology("simple.gro"));
 619     EXPECT_THROW_GMX(sc_.compile(), gmx::InconsistentInputError);
 620 }
 621
 622 TEST_F(SelectionCollectionTest, RecoversFromMissingPDBInfo)
 623 {
 624     ASSERT_NO_THROW_GMX(sc_.parseFromString("altloc A"));
 625     ASSERT_NO_FATAL_FAILURE(loadTopology("simple.gro"));
 626     EXPECT_THROW_GMX(sc_.compile(), gmx::InconsistentInputError);
 627 }
 628
 629 TEST_F(SelectionCollectionTest, RecoversFromInvalidPermutation)
 630 {
 631     ASSERT_NO_THROW_GMX(sc_.parseFromString("all permute 1 1"));
 632     ASSERT_NO_FATAL_FAILURE(setAtomCount(10));
 633     EXPECT_THROW_GMX(sc_.compile(), gmx::InvalidInputError);
 634 }
 635
 636 TEST_F(SelectionCollectionTest, RecoversFromInvalidPermutation2)
 637 {
 638     ASSERT_NO_THROW_GMX(sc_.parseFromString("all permute 3 2 1"));
 639     ASSERT_NO_FATAL_FAILURE(setAtomCount(10));
 640     EXPECT_THROW_GMX(sc_.compile(), gmx::InconsistentInputError);
 641 }
 642
 643 TEST_F(SelectionCollectionTest, RecoversFromInvalidPermutation3)
 644 {
 645     ASSERT_NO_THROW_GMX(sc_.parseFromString("x < 1.5 permute 3 2 1"));
 646     ASSERT_NO_FATAL_FAILURE(loadTopology("simple.gro"));
 647     ASSERT_NO_THROW_GMX(sc_.compile());
 648     EXPECT_THROW_GMX(sc_.evaluate(topManager_.frame(), nullptr), gmx::InconsistentInputError);
 649 }
 650
 651 TEST_F(SelectionCollectionTest, HandlesFramesWithTooSmallAtomSubsets)
 652 {
 653     ASSERT_NO_THROW_GMX(sc_.parseFromString("atomnr 3 to 10"));
 654     ASSERT_NO_FATAL_FAILURE(loadTopology("simple.gro"));
 655     ASSERT_NO_THROW_GMX(sc_.compile());
 656     topManager_.frame()->natoms = 8;
 657     EXPECT_THROW_GMX(sc_.evaluate(topManager_.frame(), nullptr), gmx::InconsistentInputError);
 658 }
 659
 660 TEST_F(SelectionCollectionTest, HandlesFramesWithTooSmallAtomSubsets2)
 661 {
 662     const int index[] = { 1, 2, 3, 9 };
 663     ASSERT_NO_THROW_GMX(sc_.parseFromString("atomnr 3 4 7 10"));
 664     ASSERT_NO_FATAL_FAILURE(loadTopology("simple.gro"));
 665     ASSERT_NO_THROW_GMX(sc_.compile());
 666     topManager_.initFrameIndices(index);
 667     EXPECT_THROW_GMX(sc_.evaluate(topManager_.frame(), nullptr), gmx::InconsistentInputError);
 668 }
 669
 670 TEST_F(SelectionCollectionTest, HandlesFramesWithTooSmallAtomSubsets3)
 671 {
 672     const int index[] = { 0, 1, 2, 3, 4, 5, 6, 9, 10, 11 };
 673     // Evaluating the positions will require atoms 1-3, 7-12.
 674     ASSERT_NO_THROW_GMX(sc_.parseFromString("whole_res_cog of atomnr 2 7 11"));
 675     ASSERT_NO_FATAL_FAILURE(loadTopology("simple.gro"));
 676     ASSERT_NO_THROW_GMX(sc_.compile());
 677     topManager_.initFrameIndices(index);
 678     EXPECT_THROW_GMX(sc_.evaluate(topManager_.frame(), nullptr), gmx::InconsistentInputError);
 679 }
 680
 681 TEST_F(SelectionCollectionTest, HandlesFramesWithTooSmallAtomSubsets4)
 682 {
 683     ASSERT_NO_THROW_GMX(sc_.parseFromString("mindistance from atomnr 1 to 5 < 2"));
 684     ASSERT_NO_FATAL_FAILURE(loadTopology("simple.gro"));
 685     ASSERT_NO_THROW_GMX(sc_.compile());
 686     topManager_.frame()->natoms = 10;
 687     EXPECT_THROW_GMX(sc_.evaluate(topManager_.frame(), nullptr), gmx::InconsistentInputError);
 688 }
 689
 690 // TODO: Tests for more evaluation errors
 691
 692 /********************************************************************
 693  * Tests for interactive selection input
 694  */
 695
 696 TEST_F(SelectionCollectionInteractiveTest, HandlesBasicInput)
 697 {
 698     const char *const input[] = {
 699         "foo = resname RA",
 700         "resname RB",
 701         "\"Name\" resname RC"
 702     };
 703     runTest(-1, true, input);
 704 }
 705
 706 TEST_F(SelectionCollectionInteractiveTest, HandlesContinuation)
 707 {
 708     const char *const input[] = {
 709         "resname RB and \\",
 710         "resname RC"
 711     };
 712     runTest(-1, true, input);
 713 }
 714
 715 TEST_F(SelectionCollectionInteractiveTest, HandlesSingleSelectionInput)
 716 {
 717     const char *const input[] = {
 718         "foo = resname RA",
 719         "resname RA"
 720     };
 721     runTest(1, true, input);
 722 }
 723
 724 TEST_F(SelectionCollectionInteractiveTest, HandlesTwoSelectionInput)
 725 {
 726     const char *const input[] = {
 727         "resname RA",
 728         "resname RB"
 729     };
 730     runTest(2, true, input);
 731 }
 732
 733 TEST_F(SelectionCollectionInteractiveTest, HandlesStatusWithGroups)
 734 {
 735     const char *const input[] = {
 736         "resname RA",
 737         ""
 738     };
 739     loadIndexGroups("simple.ndx");
 740     runTest(-1, true, input);
 741 }
 742
 743 TEST_F(SelectionCollectionInteractiveTest, HandlesStatusWithExistingSelections)
 744 {
 745     const char *const input[] = {
 746         "",
 747         "bar = resname RC",
 748         "resname RA",
 749         ""
 750     };
 751     ASSERT_NO_THROW_GMX(sc_.parseFromString("foo = resname RA"));
 752     ASSERT_NO_THROW_GMX(sc_.parseFromString("resname RB"));
 753     runTest(-1, true, input);
 754 }
 755
 756 TEST_F(SelectionCollectionInteractiveTest, HandlesSingleSelectionInputStatus)
 757 {
 758     const char *const input[] = {
 759         "foo = resname RA",
 760         "",
 761         "resname RB"
 762     };
 763     runTest(1, true, input);
 764 }
 765
 766 TEST_F(SelectionCollectionInteractiveTest, HandlesTwoSelectionInputStatus)
 767 {
 768     const char *const input[] = {
 769         "\"Sel\" resname RA",
 770         "",
 771         "resname RB"
 772     };
 773     runTest(2, true, input);
 774 }
 775
 776 TEST_F(SelectionCollectionInteractiveTest, HandlesMultiSelectionInputStatus)
 777 {
 778     const char *const input[] = {
 779         "\"Sel\" resname RA",
 780         "\"Sel2\" resname RB",
 781         ""
 782     };
 783     runTest(-1, true, input);
 784 }
 785
 786 TEST_F(SelectionCollectionInteractiveTest, HandlesNoFinalNewline)
 787 {
 788     // TODO: There is an extra prompt printed after the input is finished; it
 789     // would be cleaner not to have it, but it's only a cosmetic issue.
 790     const char *const input[] = {
 791         "resname RA"
 792     };
 793     helper_.setLastNewline(false);
 794     runTest(-1, true, input);
 795 }
 796
 797 TEST_F(SelectionCollectionInteractiveTest, HandlesEmptySelections)
 798 {
 799     const char *const input[] = {
 800         "resname RA;",
 801         "; resname RB;;",
 802         " ",
 803         ";"
 804     };
 805     runTest(-1, true, input);
 806 }
 807
 808 TEST_F(SelectionCollectionInteractiveTest, HandlesMultipleSelectionsOnLine)
 809 {
 810     const char *const input[] = {
 811         "resname RA; resname RB and \\",
 812         "resname RC"
 813     };
 814     runTest(2, true, input);
 815 }
 816
 817 TEST_F(SelectionCollectionInteractiveTest, HandlesNoninteractiveInput)
 818 {
 819     const char *const input[] = {
 820         "foo = resname RA",
 821         "resname RB",
 822         "\"Name\" resname RC"
 823     };
 824     runTest(-1, false, input);
 825 }
 826
 827 TEST_F(SelectionCollectionInteractiveTest, HandlesSingleSelectionInputNoninteractively)
 828 {
 829     const char *const input[] = {
 830         "foo = resname RA",
 831         "resname RA"
 832     };
 833     runTest(1, false, input);
 834 }
 835
 836
 837 /********************************************************************
 838  * Tests for selection keywords
 839  */
 840
 841 TEST_F(SelectionCollectionDataTest, HandlesAllNone)
 842 {
 843     static const char * const selections[] = {
 844         "all",
 845         "none"
 846     };
 847     runTest(10, selections);
 848 }
 849
 850 TEST_F(SelectionCollectionDataTest, HandlesAtomnr)
 851 {
 852     static const char * const selections[] = {
 853         "atomnr 1 to 3 6 to 8",
 854         "atomnr 4 2 5 to 7",
 855         "atomnr <= 5"
 856     };
 857     runTest(10, selections);
 858 }
 859
 860 TEST_F(SelectionCollectionDataTest, HandlesResnr)
 861 {
 862     static const char * const selections[] = {
 863         "resnr 1 2 5",
 864         "resid 4 to 3"
 865     };
 866     runTest("simple.gro", selections);
 867 }
 868
 869 TEST_F(SelectionCollectionDataTest, HandlesResIndex)
 870 {
 871     static const char * const selections[] = {
 872         "resindex 1 4",
 873         "residue 1 3"
 874     };
 875     runTest("simple.pdb", selections);
 876 }
 877
 878 TEST_F(SelectionCollectionDataTest, HandlesMolIndex)
 879 {
 880     static const char * const selections[] = {
 881         "molindex 1 4",
 882         "molecule 2 3 5"
 883     };
 884     ASSERT_NO_FATAL_FAILURE(runParser(selections));
 885     ASSERT_NO_FATAL_FAILURE(topManager_.loadTopology("simple.gro"));
 886     topManager_.initUniformMolecules(3);
 887     ASSERT_NO_FATAL_FAILURE(setTopology());
 888     ASSERT_NO_FATAL_FAILURE(runCompiler());
 889 }
 890
 891 TEST_F(SelectionCollectionDataTest, HandlesAtomname)
 892 {
 893     static const char * const selections[] = {
 894         "name CB",
 895         "atomname S1 S2"
 896     };
 897     runTest("simple.gro", selections);
 898 }
 899
 900 TEST_F(SelectionCollectionDataTest, HandlesPdbAtomname)
 901 {
 902     static const char * const selections[] = {
 903         "name HG21",
 904         "name 1HG2",
 905         "pdbname HG21 CB",
 906         "pdbatomname 1HG2"
 907     };
 908     runTest("simple.pdb", selections);
 909 }
 910
 911
 912 TEST_F(SelectionCollectionDataTest, HandlesAtomtype)
 913 {
 914     static const char * const selections[] = {
 915         "atomtype CA"
 916     };
 917     ASSERT_NO_FATAL_FAILURE(runParser(selections));
 918     ASSERT_NO_FATAL_FAILURE(topManager_.loadTopology("simple.gro"));
 919     const char *const types[] = { "CA", "SA", "SB" };
 920     topManager_.initAtomTypes(types);
 921     ASSERT_NO_FATAL_FAILURE(setTopology());
 922     ASSERT_NO_FATAL_FAILURE(runCompiler());
 923 }
 924
 925 TEST_F(SelectionCollectionDataTest, HandlesChain)
 926 {
 927     static const char * const selections[] = {
 928         "chain A",
 929         "chain B"
 930     };
 931     runTest("simple.pdb", selections);
 932 }
 933
 934 TEST_F(SelectionCollectionDataTest, HandlesMass)
 935 {
 936     static const char * const selections[] = {
 937         "mass > 5"
 938     };
 939     ASSERT_NO_FATAL_FAILURE(runParser(selections));
 940     EXPECT_TRUE(sc_.requiredTopologyProperties().needsMasses);
 941     ASSERT_NO_FATAL_FAILURE(topManager_.loadTopology("simple.gro"));
 942     t_atoms &atoms = topManager_.atoms();
 943     for (int i = 0; i < atoms.nr; ++i)
 944     {
 945         atoms.atom[i].m = 1.0 + i;
 946     }
 947     atoms.haveMass = TRUE;
 948     ASSERT_NO_FATAL_FAILURE(setTopology());
 949     ASSERT_NO_FATAL_FAILURE(runCompiler());
 950 }
 951
 952 TEST_F(SelectionCollectionDataTest, HandlesCharge)
 953 {
 954     static const char * const selections[] = {
 955         "charge < 0.5"
 956     };
 957     ASSERT_NO_FATAL_FAILURE(runParser(selections));
 958     ASSERT_NO_FATAL_FAILURE(topManager_.loadTopology("simple.gro"));
 959     t_atoms &atoms = topManager_.atoms();
 960     for (int i = 0; i < atoms.nr; ++i)
 961     {
 962         atoms.atom[i].q = i / 10.0;
 963     }
 964     // Ensure exact representation of 0.5 is used, so that the test is
 965     // reproducible.
 966     atoms.atom[5].q  = 0.5;
 967     atoms.haveCharge = TRUE;
 968     ASSERT_NO_FATAL_FAILURE(setTopology());
 969     ASSERT_NO_FATAL_FAILURE(runCompiler());
 970 }
 971
 972 TEST_F(SelectionCollectionDataTest, HandlesAltLoc)
 973 {
 974     static const char * const selections[] = {
 975         "altloc \" \"",
 976         "altloc A"
 977     };
 978     runTest("simple.pdb", selections);
 979 }
 980
 981 TEST_F(SelectionCollectionDataTest, HandlesInsertCode)
 982 {
 983     static const char * const selections[] = {
 984         "insertcode \" \"",
 985         "insertcode A"
 986     };
 987     runTest("simple.pdb", selections);
 988 }
 989
 990 TEST_F(SelectionCollectionDataTest, HandlesOccupancy)
 991 {
 992     static const char * const selections[] = {
 993         "occupancy 1",
 994         "occupancy < .5"
 995     };
 996     runTest("simple.pdb", selections);
 997 }
 998
 999 TEST_F(SelectionCollectionDataTest, HandlesBeta)
1000 {
1001     static const char * const selections[] = {
1002         "beta 0",
1003         "beta >= 0.3"
1004     };
1005     runTest("simple.pdb", selections);
1006 }
1007
1008 TEST_F(SelectionCollectionDataTest, HandlesResname)
1009 {
1010     static const char * const selections[] = {
1011         "resname RA",
1012         "resname RB RC"
1013     };
1014     runTest("simple.gro", selections);
1015 }
1016
1017 TEST_F(SelectionCollectionDataTest, HandlesCoordinateKeywords)
1018 {
1019     static const char * const selections[] = {
1020         "x < 3",
1021         "y >= 3",
1022         "x {-1 to 2}"
1023     };
1024     setFlags(TestFlags() | efTestEvaluation | efTestPositionCoordinates);
1025     runTest("simple.gro", selections);
1026 }
1027
1028
1029 TEST_F(SelectionCollectionDataTest, HandlesSameResidue)
1030 {
1031     static const char * const selections[] = {
1032         "same residue as atomnr 1 4 12"
1033     };
1034     runTest("simple.gro", selections);
1035 }
1036
1037
1038 TEST_F(SelectionCollectionDataTest, HandlesSameResidueName)
1039 {
1040     static const char * const selections[] = {
1041         "same resname as atomnr 1 14"
1042     };
1043     runTest("simple.gro", selections);
1044 }
1045
1046
1047 TEST_F(SelectionCollectionDataTest, HandlesPositionKeywords)
1048 {
1049     static const char * const selections[] = {
1050         "cog of resnr 1 3",
1051         "res_cog of name CB and resnr 1 3",
1052         "whole_res_cog of name CB and resnr 1 3",
1053         "part_res_cog of x < 3",
1054         "dyn_res_cog of x < 3"
1055     };
1056     setFlags(TestFlags() | efTestEvaluation | efTestPositionCoordinates
1057              | efTestPositionAtoms);
1058     runTest("simple.gro", selections);
1059 }
1060
1061
1062 TEST_F(SelectionCollectionDataTest, HandlesDistanceKeyword)
1063 {
1064     static const char * const selections[] = {
1065         "distance from cog of resnr 1 < 2"
1066     };
1067     setFlags(TestFlags() | efTestEvaluation | efTestPositionCoordinates);
1068     runTest("simple.gro", selections);
1069 }
1070
1071
1072 TEST_F(SelectionCollectionDataTest, HandlesMinDistanceKeyword)
1073 {
1074     static const char * const selections[] = {
1075         "mindistance from resnr 1 < 2"
1076     };
1077     setFlags(TestFlags() | efTestEvaluation | efTestPositionCoordinates);
1078     runTest("simple.gro", selections);
1079 }
1080
1081
1082 TEST_F(SelectionCollectionDataTest, HandlesWithinKeyword)
1083 {
1084     static const char * const selections[] = {
1085         "within 1 of resnr 2"
1086     };
1087     setFlags(TestFlags() | efTestEvaluation | efTestPositionCoordinates);
1088     runTest("simple.gro", selections);
1089 }
1090
1091
1092 TEST_F(SelectionCollectionDataTest, HandlesInSolidAngleKeyword)
1093 {
1094     // Both of these should evaluate to empty on a correct implementation.
1095     static const char * const selections[] = {
1096         "resname TP and not insolidangle center cog of resname C span resname R cutoff 20",
1097         "resname TN and insolidangle center cog of resname C span resname R cutoff 20"
1098     };
1099     setFlags(TestFlags() | efDontTestCompiledAtoms | efTestEvaluation);
1100     runTest("sphere.gro", selections);
1101 }
1102
1103
1104 TEST_F(SelectionCollectionDataTest, HandlesPermuteModifier)
1105 {
1106     static const char * const selections[] = {
1107         "all permute 3 1 2",
1108         "res_cog of resnr 1 to 4 permute 2 1",
1109         "name CB S1 and res_cog x < 3 permute 2 1"
1110     };
1111     setFlags(TestFlags() | efTestEvaluation | efTestPositionCoordinates
1112              | efTestPositionAtoms | efTestPositionMapping);
1113     runTest("simple.gro", selections);
1114 }
1115
1116
1117 TEST_F(SelectionCollectionDataTest, HandlesPlusModifier)
1118 {
1119     static const char * const selections[] = {
1120         "name S2 plus name S1",
1121         "res_cog of resnr 2 plus res_cog of resnr 1 plus res_cog of resnr 3",
1122         "name S1 and y < 3 plus res_cog of x < 2.5"
1123     };
1124     setFlags(TestFlags() | efTestEvaluation | efTestPositionCoordinates
1125              | efTestPositionAtoms | efTestPositionMapping);
1126     runTest("simple.gro", selections);
1127 }
1128
1129
1130 TEST_F(SelectionCollectionDataTest, HandlesMergeModifier)
1131 {
1132     static const char * const selections[] = {
1133         "name S2 merge name S1",
1134         "resnr 1 2 and name S2 merge resnr 1 2 and name S1 merge res_cog of resnr 1 2",
1135         "name S1 and x < 2.5 merge res_cog of x < 2.5"
1136     };
1137     setFlags(TestFlags() | efTestEvaluation | efTestPositionCoordinates
1138              | efTestPositionAtoms | efTestPositionMapping);
1139     runTest("simple.gro", selections);
1140 }
1141
1142
1143 /********************************************************************
1144  * Tests for generic selection evaluation
1145  */
1146
1147 TEST_F(SelectionCollectionDataTest, ComputesMassesAndCharges)
1148 {
1149     static const char * const selections[] = {
1150         "name CB",
1151         "y > 2",
1152         "res_cog of y > 2"
1153     };
1154     setFlags(TestFlags() | efTestEvaluation | efTestPositionAtoms
1155              | efTestPositionMasses | efTestPositionCharges);
1156     ASSERT_NO_FATAL_FAILURE(runParser(selections));
1157     ASSERT_NO_FATAL_FAILURE(topManager_.loadTopology("simple.gro"));
1158     t_atoms &atoms = topManager_.atoms();
1159     for (int i = 0; i < atoms.nr; ++i)
1160     {
1161         atoms.atom[i].m =   1.0 + i / 100.0;
1162         atoms.atom[i].q = -(1.0 + i / 100.0);
1163     }
1164     atoms.haveMass   = TRUE;
1165     atoms.haveCharge = TRUE;
1166     ASSERT_NO_FATAL_FAILURE(setTopology());
1167     ASSERT_NO_FATAL_FAILURE(runCompiler());
1168     ASSERT_NO_FATAL_FAILURE(runEvaluate());
1169     ASSERT_NO_FATAL_FAILURE(runEvaluateFinal());
1170 }
1171
1172 TEST_F(SelectionCollectionDataTest, ComputesMassesAndChargesWithoutTopology)
1173 {
1174     static const char * const selections[] = {
1175         "atomnr 1 to 3 8 to 9",
1176         "y > 2",
1177         "cog of (y > 2)"
1178     };
1179     setFlags(TestFlags() | efTestPositionAtoms
1180              | efTestPositionMasses | efTestPositionCharges);
1181     runTest(10, selections);
1182 }
1183
1184 TEST_F(SelectionCollectionDataTest, HandlesFramesWithAtomSubsets)
1185 {
1186     const int          index[]      = { 0, 1, 2, 3, 4, 5, 9, 10, 11 };
1187     const char * const selections[] = {
1188         "resnr 1 4",
1189         "atomnr 1 2 5 11 and y > 2",
1190         "res_cog of atomnr 2 5 11"
1191     };
1192     setFlags(TestFlags() | efTestEvaluation | efTestPositionAtoms);
1193     ASSERT_NO_FATAL_FAILURE(runParser(selections));
1194     ASSERT_NO_FATAL_FAILURE(loadTopology("simple.gro"));
1195     ASSERT_NO_FATAL_FAILURE(runCompiler());
1196     topManager_.initFrameIndices(index);
1197     ASSERT_NO_FATAL_FAILURE(runEvaluate());
1198     ASSERT_NO_FATAL_FAILURE(runEvaluateFinal());
1199 }
1200
1201
1202 /********************************************************************
1203  * Tests for selection syntactic constructs
1204  */
1205
1206 TEST_F(SelectionCollectionDataTest, HandlesSelectionNames)
1207 {
1208     static const char * const selections[] = {
1209         "\"GroupSelection\" group \"GrpA\"",
1210         "\"DynamicSelection\" x < 5",
1211         "y < 3"
1212     };
1213     setFlags(TestFlags() | efTestSelectionNames);
1214     ASSERT_NO_THROW_GMX(loadIndexGroups("simple.ndx"));
1215     runTest(10, selections);
1216 }
1217
1218 TEST_F(SelectionCollectionDataTest, HandlesIndexGroupsInSelections)
1219 {
1220     static const char * const selections[] = {
1221         "group \"GrpA\"",
1222         "GrpB",
1223         "1",
1224         // These test that the name of the group is not too eagerly promoted to
1225         // the name of the selection.
1226         "group \"GrpB\" and resname RB",
1227         "group \"GrpA\" permute 5 3 2 1 4",
1228         "group \"GrpA\" plus group \"GrpB\"",
1229         "res_cog of group \"GrpA\""
1230     };
1231     setFlags(TestFlags() | efTestSelectionNames);
1232     ASSERT_NO_THROW_GMX(loadIndexGroups("simple.ndx"));
1233     runTest("simple.gro", selections);
1234 }
1235
1236 TEST_F(SelectionCollectionDataTest, HandlesIndexGroupsInSelectionsDelayed)
1237 {
1238     static const char * const selections[] = {
1239         "group \"GrpA\"",
1240         "GrpB",
1241         "1",
1242         "group \"GrpB\" and resname RB"
1243     };
1244     setFlags(TestFlags() | efTestSelectionNames);
1245     ASSERT_NO_FATAL_FAILURE(runParser(selections));
1246     ASSERT_NO_FATAL_FAILURE(loadTopology("simple.gro"));
1247     ASSERT_NO_THROW_GMX(loadIndexGroups("simple.ndx"));
1248     ASSERT_NO_FATAL_FAILURE(runCompiler());
1249 }
1250
1251 TEST_F(SelectionCollectionDataTest, HandlesUnsortedIndexGroupsInSelections)
1252 {
1253     static const char * const selections[] = {
1254         "foo = group \"GrpUnsorted\"",
1255         "group \"GrpUnsorted\"",
1256         "GrpUnsorted",
1257         "2",
1258         "res_cog of group \"GrpUnsorted\"",
1259         "group \"GrpUnsorted\" permute 2 1",
1260         "foo"
1261     };
1262     setFlags(TestFlags() | efTestPositionAtoms | efTestPositionMapping
1263              | efTestSelectionNames);
1264     ASSERT_NO_THROW_GMX(loadIndexGroups("simple.ndx"));
1265     runTest("simple.gro", selections);
1266 }
1267
1268 TEST_F(SelectionCollectionDataTest, HandlesUnsortedIndexGroupsInSelectionsDelayed)
1269 {
1270     static const char * const selections[] = {
1271         "foo = group \"GrpUnsorted\"",
1272         "group \"GrpUnsorted\"",
1273         "GrpUnsorted",
1274         "2",
1275         "res_cog of group \"GrpUnsorted\"",
1276         "group \"GrpUnsorted\" permute 2 1",
1277         "foo"
1278     };
1279     ASSERT_NO_FATAL_FAILURE(runParser(selections));
1280     ASSERT_NO_FATAL_FAILURE(loadTopology("simple.gro"));
1281     ASSERT_NO_THROW_GMX(loadIndexGroups("simple.ndx"));
1282     ASSERT_NO_FATAL_FAILURE(runCompiler());
1283 }
1284
1285
1286 TEST_F(SelectionCollectionDataTest, HandlesConstantPositions)
1287 {
1288     static const char * const selections[] = {
1289         "[1, -2, 3.5]"
1290     };
1291     setFlags(TestFlags() | efTestEvaluation | efTestPositionCoordinates
1292              | efTestPositionMapping);
1293     runTest("simple.gro", selections);
1294 }
1295
1296
1297 TEST_F(SelectionCollectionDataTest, HandlesConstantPositionsWithModifiers)
1298 {
1299     static const char * const selections[] = {
1300         "[0, 0, 0] plus [0, 1, 0]"
1301     };
1302     setFlags(TestFlags() | efTestEvaluation | efTestPositionCoordinates
1303              | efTestPositionMapping);
1304     runTest("simple.gro", selections);
1305 }
1306
1307
1308 TEST_F(SelectionCollectionDataTest, HandlesWithinConstantPositions)
1309 {
1310     static const char * const selections[] = {
1311         "within 1 of [2, 1, 0]"
1312     };
1313     setFlags(TestFlags() | efTestEvaluation | efTestPositionCoordinates);
1314     runTest("simple.gro", selections);
1315 }
1316
1317
1318 TEST_F(SelectionCollectionDataTest, HandlesOverlappingIntegerRanges)
1319 {
1320     static const char * const selections[] = {
1321         "atomnr 2 to 4 5 to 8",
1322         "atomnr 2 to 5 4 to 7"
1323     };
1324     ASSERT_NO_FATAL_FAILURE(runTest(10, selections));
1325 }
1326
1327
1328 TEST_F(SelectionCollectionDataTest, HandlesOverlappingRealRanges)
1329 {
1330     static const char * const selections[] = {
1331         "charge {-0.35 to -0.05 0.25 to 0.75}",
1332         "charge {0.05 to -0.3 -0.05 to 0.55}"
1333     };
1334     ASSERT_NO_FATAL_FAILURE(runParser(selections));
1335     ASSERT_NO_FATAL_FAILURE(topManager_.loadTopology("simple.gro"));
1336     t_atoms &atoms = topManager_.atoms();
1337     for (int i = 0; i < atoms.nr; ++i)
1338     {
1339         atoms.atom[i].q = i / 10.0 - 0.5;
1340     }
1341     atoms.haveCharge = TRUE;
1342     ASSERT_NO_FATAL_FAILURE(setTopology());
1343     ASSERT_NO_FATAL_FAILURE(runCompiler());
1344 }
1345
1346
1347 TEST_F(SelectionCollectionDataTest, HandlesForcedStringMatchingMode)
1348 {
1349     static const char * const selections[] = {
1350         "name = S1 \"C?\"",
1351         "name ? S1 \"C?\""
1352     };
1353     runTest("simple.gro", selections);
1354 }
1355
1356
1357 TEST_F(SelectionCollectionDataTest, HandlesWildcardMatching)
1358 {
1359     static const char * const selections[] = {
1360         "name \"S?\"",
1361         "name ? \"S?\""
1362     };
1363     runTest("simple.gro", selections);
1364 }
1365
1366
1367 TEST_F(SelectionCollectionDataTest, HandlesRegexMatching)
1368 {
1369     static const char * const selections[] = {
1370         "resname \"R[BD]\"",
1371         "resname ~ \"R[BD]\""
1372     };
1373     if (gmx::Regex::isSupported())
1374     {
1375         runTest("simple.gro", selections);
1376     }
1377 }
1378
1379
1380 TEST_F(SelectionCollectionDataTest, HandlesBasicBoolean)
1381 {
1382     static const char * const selections[] = {
1383         "atomnr 1 to 5 and atomnr 2 to 7",
1384         "atomnr 1 to 5 or not atomnr 3 to 8",
1385         "not not atomnr 1 to 5 and atomnr 2 to 6 and not not atomnr 3 to 7",
1386         "atomnr 1 to 5 and (atomnr 2 to 7 and atomnr 3 to 6)",
1387         "x < 5 and atomnr 1 to 5 and y < 3 and atomnr 2 to 4"
1388     };
1389     runTest(10, selections);
1390 }
1391
1392
1393 TEST_F(SelectionCollectionDataTest, HandlesDynamicAtomValuedParameters)
1394 {
1395     static const char * const selections[] = {
1396         "same residue as (atomnr 3 5 13 or y > 5)",
1397         "(resnr 1 3 5 or x > 10) and same residue as (atomnr 3 5 13 or z > 5)"
1398     };
1399     setFlags(TestFlags() | efTestEvaluation);
1400     runTest("simple.gro", selections);
1401 }
1402
1403
1404 TEST_F(SelectionCollectionDataTest, HandlesEmptySelectionWithUnevaluatedExpressions)
1405 {
1406     static const char * const selections[] = {
1407         "none and x > 2",
1408         "none and same resname as resnr 2"
1409     };
1410     runTest("simple.gro", selections);
1411 }
1412
1413
1414 TEST_F(SelectionCollectionDataTest, HandlesEmptyReferenceForSame)
1415 {
1416     static const char * const selections[] = {
1417         "same residue as none",
1418         "same resname as none"
1419     };
1420     runTest("simple.gro", selections);
1421 }
1422
1423
1424 TEST_F(SelectionCollectionDataTest, HandlesPositionModifiersForKeywords)
1425 {
1426     static const char * const selections[] = {
1427         "res_cog x > 2",
1428         "name CB and res_cog y > 2.5"
1429     };
1430     setFlags(TestFlags() | efTestEvaluation);
1431     runTest("simple.gro", selections);
1432 }
1433
1434
1435 TEST_F(SelectionCollectionDataTest, HandlesPositionModifiersForMethods)
1436 {
1437     static const char * const selections[] = {
1438         "res_cog distance from cog of resnr 1 < 2",
1439         "res_cog within 2 of cog of resnr 1"
1440     };
1441     setFlags(TestFlags() | efTestEvaluation);
1442     runTest("simple.gro", selections);
1443 }
1444
1445
1446 TEST_F(SelectionCollectionDataTest, HandlesKeywordOfPositions)
1447 {
1448     static const char * const selections[] = {
1449         "x < y of cog of resnr 2"
1450     };
1451     setFlags(TestFlags() | efTestEvaluation);
1452     runTest("simple.gro", selections);
1453 }
1454
1455 TEST_F(SelectionCollectionDataTest, HandlesKeywordOfPositionsInArithmetic)
1456 {
1457     static const char * const selections[] = {
1458         "x - y of cog of resnr 2 < 0"
1459     };
1460     setFlags(TestFlags() | efTestEvaluation);
1461     runTest("simple.gro", selections);
1462 }
1463
1464
1465 TEST_F(SelectionCollectionDataTest, HandlesNumericComparisons)
1466 {
1467     static const char * const selections[] = {
1468         "x > 2",
1469         "2 < x",
1470         "y > resnr",
1471         "resnr < 2.5",
1472         "2.5 > resnr"
1473     };
1474     setFlags(TestFlags() | efTestEvaluation | efTestPositionCoordinates);
1475     runTest("simple.gro", selections);
1476 }
1477
1478
1479 TEST_F(SelectionCollectionDataTest, HandlesArithmeticExpressions)
1480 {
1481     static const char * const selections[] = {
1482         "x+1 > 3",
1483         "(y-1)^2 <= 1",
1484         "x+--1 > 3",
1485         "-x+-1 < -3"
1486     };
1487     setFlags(TestFlags() | efTestEvaluation | efTestPositionCoordinates);
1488     runTest("simple.gro", selections);
1489 }
1490
1491
1492 TEST_F(SelectionCollectionDataTest, HandlesNumericVariables)
1493 {
1494     static const char * const selections[] = {
1495         "value = x + y",
1496         "value <= 4",
1497         "index = resnr",
1498         "index < 3"
1499     };
1500     setFlags(TestFlags() | efTestEvaluation | efTestPositionCoordinates);
1501     runTest("simple.gro", selections);
1502 }
1503
1504
1505 TEST_F(SelectionCollectionDataTest, HandlesComplexNumericVariables)
1506 {
1507     static const char * const selections[] = {
1508         "value = x + y",
1509         "resname RA and value <= 4",
1510         "resname RA RB and x < 3 and value <= 4",
1511         "index = atomnr",
1512         "resname RA and index < 3",
1513         "resname RB and y < 3 and index < 6"
1514     };
1515     setFlags(TestFlags() | efTestEvaluation | efTestPositionCoordinates);
1516     runTest("simple.gro", selections);
1517 }
1518
1519
1520 TEST_F(SelectionCollectionDataTest, HandlesPositionVariables)
1521 {
1522     static const char * const selections[] = {
1523         "foo = res_cog of resname RA",
1524         "foo",
1525         "within 1 of foo",
1526         "bar = cog of resname RA",
1527         "bar",
1528         "within 1 of bar"
1529     };
1530     setFlags(TestFlags() | efTestEvaluation | efTestPositionCoordinates);
1531     runTest("simple.gro", selections);
1532 }
1533
1534
1535 TEST_F(SelectionCollectionDataTest, HandlesPositionVariableInModifier)
1536 {
1537     static const char * const selections[] = {
1538         "foo = cog of resnr 1",
1539         "cog of resnr 2 plus foo",
1540         "cog of resnr 3 plus foo"
1541     };
1542     setFlags(TestFlags() | efTestEvaluation | efTestPositionCoordinates);
1543     runTest("simple.gro", selections);
1544 }
1545
1546
1547 TEST_F(SelectionCollectionDataTest, HandlesConstantPositionInVariable)
1548 {
1549     static const char * const selections[] = {
1550         "constpos = [1.0, 2.5, 0.5]",
1551         "constpos",
1552         "within 2 of constpos"
1553     };
1554     setFlags(TestFlags() | efTestEvaluation | efTestPositionCoordinates
1555              | efTestPositionAtoms);
1556     runTest("simple.gro", selections);
1557 }
1558
1559
1560 TEST_F(SelectionCollectionDataTest, HandlesNumericConstantsInVariables)
1561 {
1562     static const char * const selections[] = {
1563         "constint = 4",
1564         "constreal1 = 0.5",
1565         "constreal2 = 2.7",
1566         "resnr < constint",
1567         "x + constreal1 < constreal2"
1568     };
1569     setFlags(TestFlags() | efTestEvaluation | efTestPositionCoordinates);
1570     runTest("simple.gro", selections);
1571 }
1572
1573
1574 /********************************************************************
1575  * Tests for complex boolean syntax
1576  */
1577
1578 TEST_F(SelectionCollectionDataTest, HandlesBooleanStaticAnalysis)
1579 {
1580     static const char * const selections[] = {
1581         "atomnr 1 to 5 and atomnr 2 to 7 and x < 2",
1582         "atomnr 1 to 5 and (atomnr 4 to 7 or x < 2)",
1583         "atomnr 1 to 5 and y < 3 and (atomnr 4 to 7 or x < 2)",
1584         "atomnr 1 to 5 and not (atomnr 4 to 7 or x < 2)",
1585         "atomnr 1 to 5 or (atomnr 4 to 6 and (atomnr 5 to 7 or x < 2))"
1586     };
1587     runTest(10, selections);
1588 }
1589
1590
1591 TEST_F(SelectionCollectionDataTest, HandlesBooleanStaticAnalysisWithVariables)
1592 {
1593     static const char * const selections[] = {
1594         "foo = atomnr 4 to 7 or x < 2",
1595         "atomnr 1 to 4 and foo",
1596         "atomnr 2 to 6 and y < 3 and foo",
1597         "atomnr 6 to 10 and not foo"
1598     };
1599     runTest(10, selections);
1600 }
1601
1602
1603 TEST_F(SelectionCollectionDataTest, HandlesBooleanStaticAnalysisWithMoreVariables)
1604 {
1605     static const char * const selections[] = {
1606         "foo = atomnr 4 to 7",
1607         "bar = foo and x < 2",
1608         "bar2 = foo and y < 2",
1609         "atomnr 1 to 4 and bar",
1610         "atomnr 2 to 6 and y < 3 and bar2",
1611         "atomnr 6 to 10 and not foo"
1612     };
1613     runTest(10, selections);
1614 }
1615
1616
1617 /********************************************************************
1618  * Tests for complex subexpression cases
1619  *
1620  * These tests use some knowledge of the implementation to trigger different
1621  * paths in the code.
1622  */
1623
1624 TEST_F(SelectionCollectionDataTest, HandlesUnusedVariables)
1625 {
1626     static const char * const selections[] = {
1627         "unused1 = atomnr 1 to 3",
1628         "foo = atomnr 4 to 7",
1629         "atomnr 1 to 6 and foo",
1630         "unused2 = atomnr 3 to 5"
1631     };
1632     runTest(10, selections);
1633 }
1634
1635
1636 TEST_F(SelectionCollectionDataTest, HandlesVariablesWithStaticEvaluationGroups)
1637 {
1638     static const char * const selections[] = {
1639         "foo = atomnr 4 to 7 and x < 2",
1640         "atomnr 1 to 5 and foo",
1641         "atomnr 3 to 7 and foo"
1642     };
1643     runTest(10, selections);
1644 }
1645
1646
1647 TEST_F(SelectionCollectionDataTest, HandlesVariablesWithMixedEvaluationGroups)
1648 {
1649     static const char * const selections[] = {
1650         "foo = atomnr 4 to 7 and x < 2",
1651         "atomnr 1 to 6 and foo",
1652         "within 1 of foo",
1653         "foo"
1654     };
1655     runTest(10, selections);
1656 }
1657
1658
1659 TEST_F(SelectionCollectionDataTest, HandlesVariablesWithMixedEvaluationGroups2)
1660 {
1661     static const char * const selections[] = {
1662         "foo = atomnr 1 to 8 and x < 10",
1663         "atomnr 1 to 5 and y < 10 and foo",
1664         "foo"
1665     };
1666     setFlags(TestFlags() | efTestEvaluation);
1667     runTest("simple.gro", selections);
1668 }
1669
1670
1671 } // namespace