Gromacs
2018.8
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Testing utilities namespace.
This namespace contains utilities for writing unit tests, mostly from the Testing Utilities (testutils) module.
Classes | |
class | AnalysisDataTestInputPointSet |
Represents a single set of points in AnalysisDataTestInputFrame structure. More... | |
class | AnalysisDataTestInputFrame |
Represents a single frame in AnalysisDataTestInput structure. More... | |
class | AnalysisDataTestInput |
Represents static input data for AbstractAnalysisData tests. More... | |
class | AnalysisDataTestFixture |
Test fixture for AbstractAnalysisData testing. More... | |
struct | AwhTestParameters |
Struct that gathers all input for setting up and using a Bias. More... | |
class | BiasTest |
Test fixture for testing Bias updates. More... | |
class | BiasStateTest |
Test fixture for testing Bias updates. More... | |
class | MockModule |
Mock implementation of gmx::ICommandLineModule. More... | |
class | MockOptionsModule |
Mock implementation of gmx::ICommandLineOptionsModule. More... | |
class | CommandLineModuleManagerTestBase |
Test fixture for tests using gmx::CommandLineModuleManager. More... | |
struct | TestHardwareContext |
A structure to describe a hardware context - an abstraction over gmx_device_info_t with a human-readable string. TODO: currently this does not know which CodePath it belongs too. It probably should! That would save us one loop in all the PME tests. More... | |
class | PmeTestEnvironment |
This class performs one-time test initialization (enumerating the hardware) More... | |
class | SettleTest |
Test fixture for testing SETTLE position updates. More... | |
class | SignalTest |
Test fixture for mdrun signalling. More... | |
class | SimdBaseTest |
Base class for SIMD test fixtures. More... | |
class | SimdTest |
Test fixture for SIMD tests. More... | |
class | Simd4Test |
Test fixture for SIMD4 tests - contains test settings. More... | |
class | AbstractTrajectoryAnalysisModuleTestFixture |
Test fixture for trajectory analysis modules. More... | |
class | TrajectoryAnalysisModuleTestFixture |
Test fixture for a trajectory analysis module. More... | |
class | AllocatorTest |
Templated test fixture. More... | |
class | EnergyFrameReader |
Manages returning an EnergyFrame containing required energy field values read from successive frames of an .edr file. More... | |
class | EnergyFrame |
Contains the content of an .edr frame read by an EnergyFrameReader. More... | |
class | SimulationRunner |
Helper object for running grompp and mdrun in integration tests of mdrun functionality. More... | |
class | MdrunTestFixtureBase |
Declares test fixture base class for integration tests of mdrun functionality. More... | |
class | MdrunTestFixture |
Declares test fixture class for integration tests of mdrun functionality that use a single call of mdrun. More... | |
class | ParameterizedMdrunTestFixture |
Parameterized test fixture for mdrun integration tests. More... | |
class | MultiSimTest |
Test fixture for multi-sim functionality. More... | |
class | BondedInteractionsTest |
Test fixture for bonded interactions. More... | |
class | TerminationHelper |
Help test mdrun termination behaviour. More... | |
class | TrajectoryFrameReader |
Manages returning a t_trxframe whose contents were read from successive frames of an trajectory file. More... | |
class | TrajectoryFrame |
Contains the content of a trajectory frame read by an TrajectoryFrameReader. More... | |
class | CommandLine |
Helper class for tests that need to construct command lines. More... | |
class | CommandLineTestHelper |
Helper class for tests that construct command lines that need to reference existing files. More... | |
class | CommandLineTestBase |
Test fixture for tests that call a single command-line program with input/output files. More... | |
class | ConfMatch |
Match the contents as an gro file. More... | |
class | IFileMatcher |
Represents a file matcher, matching file contents against reference (or other) data. More... | |
class | IFileMatcherSettings |
Represents a factory for creating a file matcher. More... | |
class | TextFileMatch |
Use a ITextStreamMatcher for matching the contents. More... | |
class | NoContentsMatch |
Do not check the contents of the file. More... | |
class | InteractiveTestHelper |
Helper class for testing interactive sessions. More... | |
class | LoggerTestHelper |
Helper class for tests to check output written to a logger. More... | |
class | TestReferenceChecker |
Handles comparison to test reference data. More... | |
class | TestReferenceData |
Handles creation of and comparison to test reference data. More... | |
class | StdioTestHelper |
Helper class for tests where code reads directly from stdin . More... | |
class | StringTestBase |
Test fixture for tests that check string formatting. More... | |
class | FloatingPointDifference |
Computes and represents a floating-point difference value. More... | |
class | FloatingPointTolerance |
Specifies a floating-point comparison tolerance and checks whether a difference is within the tolerance. More... | |
class | TestException |
Exception class for reporting errors in tests. More... | |
class | TestFileManager |
Helper for tests that need input and output files. More... | |
class | TestFileInputRedirector |
In-memory implementation for IFileInputRedirector for tests. More... | |
class | TestFileOutputRedirector |
In-memory implementation of IFileOutputRedirector for tests. More... | |
class | TestOptionsProvider |
Provides additional options for the test executable. More... | |
class | ITextBlockMatcher |
Represents a text matcher, matching text stream contents against reference data. More... | |
class | ITextBlockMatcherSettings |
Represents a factory for creating a text matcher. More... | |
class | ExactTextMatch |
Use an exact text match (the contents should be exactly equal). More... | |
class | NoTextMatch |
Do not match the text (the contents are ignored). More... | |
class | XvgMatch |
Match the contents as an xvg file. More... | |
Typedefs | |
typedef std::shared_ptr < MockAnalysisDataModule > | MockAnalysisDataModulePointer |
Smart pointer to manage an MockAnalysisDataModule object. | |
typedef std::tuple< int, int, BiasParams::DisableUpdateSkips > | BiasTestParameters |
Convenience typedef: growth type enum, potential type enum, disable update skips. | |
typedef gmx::unique_cptr < gmx_pme_t, gmx_pme_destroy > | PmeSafePointer |
A safe pointer type for PME. | |
typedef ArrayRef< const real > | ChargesVector |
Charges. | |
typedef std::vector< RVec > | CoordinatesVector |
Coordinates. | |
typedef ArrayRef< RVec > | ForcesVector |
Forces. | |
typedef ArrayRef< const IVec > | GridLineIndicesVector |
Gridline indices. | |
typedef ArrayRef< const real > | SplineParamsDimVector |
Spline parameters (theta or dtheta). A reference to a single dimension's spline data; this means (atomCount * pmeOrder) values or derivatives. | |
typedef std::array < SplineParamsDimVector, 3 > | SplineParamsVector |
Spline parameters (theta or dtheta) in all 3 dimensions. | |
template<typename ValueType > | |
using | SparseGridValuesInput = std::map< IVec, ValueType > |
Non-zero grid values for test input; keys are 3d indices (IVec) | |
typedef SparseGridValuesInput < real > | SparseRealGridValuesInput |
Non-zero real grid values. | |
typedef SparseGridValuesInput < t_complex > | SparseComplexGridValuesInput |
Non-zero complex grid values. | |
template<typename ValueType > | |
using | SparseGridValuesOutput = std::map< std::string, ValueType > |
Non-zero grid values for test output; keys are string representations of the cells' 3d indices (IVec); this allows for better sorting. | |
typedef SparseGridValuesOutput < real > | SparseRealGridValuesOutput |
Non-zero real grid values. | |
typedef SparseGridValuesOutput < t_complex > | SparseComplexGridValuesOutput |
Non-zero complex grid values. | |
typedef std::array< real, 3 *3 > | Matrix3x3 |
TODO: make proper C++ matrix for the whole Gromacs, get rid of this. | |
typedef std::tuple< real, Matrix3x3 > | PmeSolveOutput |
PME solver results - reciprocal energy and virial. | |
typedef std::list < TestHardwareContext > | TestHardwareContexts |
A list of hardware contexts. | |
typedef std::tuple< int, bool, bool, bool > | SettleTestParameters |
Convenience typedef. | |
using | AllocatorTypesToTest = ::testing::Types< AlignedAllocator< real >, PageAlignedAllocator< real >, AlignedAllocator< int >, PageAlignedAllocator< int >, AlignedAllocator< RVec >, PageAlignedAllocator< RVec > > |
Declare allocator types to test. | |
typedef std::unique_ptr < EnergyFrameReader > | EnergyFrameReaderPtr |
Convenience smart pointer typedef. | |
typedef unique_cptr< ener_file, done_ener_file > | ener_file_ptr |
Convenience smart pointer typedef. | |
typedef unique_cptr < t_enxframe, done_enxframe > | enxframe_ptr |
Convenience smart pointer typedef. | |
typedef gmx::test::ImdTestFixture | ImdTest |
Test fixture for mdrun with IMD settings. | |
typedef MultiSimTest | MultiSimTerminationTest |
Convenience typedef. | |
typedef std::unique_ptr < CommandLine > | CommandLinePointer |
Convenience typedef. | |
typedef MultiSimTest | ReplicaExchangeEnsembleTest |
Convenience typedef. | |
typedef MultiSimTest | ReplicaExchangeTerminationTest |
Convenience typedef. | |
typedef gmx::test::SwapTestFixture | CompelTest |
Test fixture for mdrun with "Computational Electrophysiology" settings,. | |
typedef MdrunTestFixture | MdrunTerminationTest |
Convenience typedef. | |
typedef unique_cptr < gmx_output_env_t, output_env_done > | oenv_ptr |
Convenience smart pointer typedef. | |
typedef unique_cptr < t_trxstatus, close_trx > | trxstatus_file_ptr |
Convenience smart pointer typedef. | |
typedef unique_cptr < t_trxframe, done_trxframe > | trxframe_ptr |
Convenience smart pointer typedef. | |
typedef std::unique_ptr < TrajectoryFrameReader > | TrajectoryFrameReaderPtr |
Convenience smart pointer typedef. | |
typedef std::unique_ptr < IFileMatcher > | FileMatcherPointer |
Smart pointer for managing a IFileMatcher. | |
typedef std::unique_ptr < ITextBlockMatcher > | TextBlockMatcherPointer |
Smart pointer for managing a ITextBlockMatcher. | |
Enumerations | |
enum | PmeSolveAlgorithm { Coulomb, LennardJones } |
PME solver type. | |
enum | CodePath { CPU, CUDA } |
Hardware code path being tested. | |
enum | ReferenceDataMode { erefdataCompare, erefdataCreateMissing, erefdataUpdateChanged, erefdataUpdateAll } |
Mode of operation for reference data handling. More... | |
Functions | |
static AwhTestParameters | getAwhTestParameters (int eawhgrowth, int eawhpotential) |
Helper function to set up the C-style AWH parameters for the test. | |
static AwhTestParameters | getAwhTestParameters () |
Helper function to set up the C-style AWH parameters for the test. | |
bool | pmeSupportsInputForMode (const t_inputrec *inputRec, CodePath mode) |
Tells if this generally valid PME input is supported for this mode. | |
gmx_uint64_t | getSplineModuliDoublePrecisionUlps (int splineOrder) |
For double precision checks, the recursive interpolation and use of trig functions in make_dft_mod require a lot more flops, and thus opportunity for deviation between implementations. | |
static PmeSafePointer | pmeInitInternal (const t_inputrec *inputRec, CodePath mode, gmx_device_info_t *gpuInfo, size_t atomCount, const Matrix3x3 &box, real ewaldCoeff_q=1.0f, real ewaldCoeff_lj=1.0f) |
PME initialization - internal. | |
PmeSafePointer | pmeInitEmpty (const t_inputrec *inputRec, CodePath mode, gmx_device_info_t *gpuInfo, const Matrix3x3 &box, real ewaldCoeff_q, real ewaldCoeff_lj) |
Simple PME initialization based on input, no atom data. More... | |
PmeSafePointer | pmeInitAtoms (const t_inputrec *inputRec, CodePath mode, gmx_device_info_t *gpuInfo, const CoordinatesVector &coordinates, const ChargesVector &charges, const Matrix3x3 &box) |
PME initialization with atom data. More... | |
static real * | pmeGetRealGridInternal (const gmx_pme_t *pme) |
Getting local PME real grid pointer for test I/O. | |
static void | pmeGetRealGridSizesInternal (const gmx_pme_t *pme, CodePath mode, IVec &gridSize, IVec &paddedGridSize) |
Getting local PME real grid dimensions. | |
static t_complex * | pmeGetComplexGridInternal (const gmx_pme_t *pme) |
Getting local PME complex grid pointer for test I/O. | |
static void | pmeGetComplexGridSizesInternal (const gmx_pme_t *pme, IVec &gridSize, IVec &paddedGridSize) |
Getting local PME complex grid dimensions. | |
template<typename ValueType > | |
static void | pmeGetGridAndSizesInternal (const gmx_pme_t *, CodePath, ValueType *&, IVec &, IVec &) |
Getting the PME grid memory buffer and its sizes - template definition. | |
template<> | |
void | pmeGetGridAndSizesInternal< real > (const gmx_pme_t *pme, CodePath mode, real *&grid, IVec &gridSize, IVec &paddedGridSize) |
Getting the PME real grid memory buffer and its sizes. | |
template<> | |
void | pmeGetGridAndSizesInternal< t_complex > (const gmx_pme_t *pme, CodePath, t_complex *&grid, IVec &gridSize, IVec &paddedGridSize) |
Getting the PME complex grid memory buffer and its sizes. | |
void | pmePerformSplineAndSpread (gmx_pme_t *pme, CodePath mode, bool computeSplines, bool spreadCharges) |
PME spline calculation and charge spreading. More... | |
static real * | pmeGetSplineDataInternal (const gmx_pme_t *pme, PmeSplineDataType type, int dimIndex) |
Getting the internal spline data buffer pointer. | |
void | pmePerformSolve (const gmx_pme_t *pme, CodePath mode, PmeSolveAlgorithm method, real cellVolume, GridOrdering gridOrdering, bool computeEnergyAndVirial) |
PME solving. | |
void | pmePerformGather (gmx_pme_t *pme, CodePath mode, PmeForceOutputHandling inputTreatment, ForcesVector &forces) |
PME force gathering. | |
void | pmeFinalizeTest (const gmx_pme_t *pme, CodePath mode) |
PME test finalization before fetching the outputs. | |
void | pmeSetSplineData (const gmx_pme_t *pme, CodePath mode, const SplineParamsDimVector &splineValues, PmeSplineDataType type, int dimIndex) |
Setting atom spline values/derivatives to be used in spread/gather. More... | |
void | pmeSetGridLineIndices (const gmx_pme_t *pme, CodePath mode, const GridLineIndicesVector &gridLineIndices) |
Setting gridline indices to be used in spread/gather. More... | |
size_t | pmeGetGridPlainIndexInternal (const IVec &index, const IVec &paddedGridSize, GridOrdering gridOrdering) |
Getting plain index into the complex 3d grid. | |
template<typename ValueType > | |
static void | pmeSetGridInternal (const gmx_pme_t *pme, CodePath mode, GridOrdering gridOrdering, const SparseGridValuesInput< ValueType > &gridValues) |
Setting real or complex grid. | |
void | pmeSetRealGrid (const gmx_pme_t *pme, CodePath mode, const SparseRealGridValuesInput &gridValues) |
Setting real grid to be used in gather. | |
void | pmeSetComplexGrid (const gmx_pme_t *pme, CodePath mode, GridOrdering gridOrdering, const SparseComplexGridValuesInput &gridValues) |
Setting complex grid to be used in solve. | |
SplineParamsDimVector | pmeGetSplineData (const gmx_pme_t *pme, CodePath mode, PmeSplineDataType type, int dimIndex) |
Getting the single dimension's spline values or derivatives. | |
GridLineIndicesVector | pmeGetGridlineIndices (const gmx_pme_t *pme, CodePath mode) |
Getting the gridline indices. | |
template<typename ValueType > | |
static SparseGridValuesOutput < ValueType > | pmeGetGridInternal (const gmx_pme_t *pme, CodePath mode, GridOrdering gridOrdering) |
Getting real or complex grid - only non zero values. | |
SparseRealGridValuesOutput | pmeGetRealGrid (const gmx_pme_t *pme, CodePath mode) |
Getting the real grid (spreading output of pmePerformSplineAndSpread()) | |
SparseComplexGridValuesOutput | pmeGetComplexGrid (const gmx_pme_t *pme, CodePath mode, GridOrdering gridOrdering) |
Getting the complex grid output of pmePerformSolve() | |
PmeSolveOutput | pmeGetReciprocalEnergyAndVirial (const gmx_pme_t *pme, CodePath mode, PmeSolveAlgorithm method) |
Getting the reciprocal energy and virial. | |
const PmeTestEnvironment * | getPmeTestEnv () |
Get the test environment. | |
void | callAddGlobalTestEnvironment () |
This constructs the test environment during setup of the unit test so that they can use the hardware context. More... | |
static gmx_hw_info_t * | hardwareInit () |
Simple hardware initialization. | |
::std::vector< real > | simdReal2Vector (const SimdReal simd) |
Convert SIMD real to std::vector<real>. More... | |
SimdReal | vector2SimdReal (const std::vector< real > &v) |
Return floating-point SIMD value from std::vector<real>. More... | |
SimdReal | setSimdRealFrom3R (real r0, real r1, real r2) |
Set SIMD register contents from three real values. More... | |
SimdReal | setSimdRealFrom1R (real value) |
Set SIMD register contents from single real value. More... | |
std::vector< std::int32_t > | simdInt2Vector (const SimdInt32 simd) |
Convert SIMD integer to std::vector<int>. More... | |
SimdInt32 | vector2SimdInt (const std::vector< std::int32_t > &v) |
Return 32-bit integer SIMD value from std::vector<int>. More... | |
SimdInt32 | setSimdIntFrom3I (int i0, int i1, int i2) |
Set SIMD register contents from three int values. More... | |
SimdInt32 | setSimdIntFrom1I (int value) |
Set SIMD register contents from single integer value. More... | |
::std::vector< real > | simd4Real2Vector (const Simd4Real simd4) |
Convert SIMD4 real to std::vector<real>. More... | |
Simd4Real | vector2Simd4Real (const std::vector< real > &v) |
Return floating-point SIMD4 value from std::vector<real>. More... | |
Simd4Real | setSimd4RealFrom3R (real r0, real r1, real r2) |
Set SIMD4 register contents from three real values. More... | |
Simd4Real | setSimd4RealFrom1R (real value) |
Set SIMD4 register contents from single real value. More... | |
EnergyFrameReaderPtr | openEnergyFileToReadFields (const std::string &filename, const std::vector< std::string > &requiredEnergyFieldNames) |
Open the file and return an object that can read the required fields from frames of an .edr file. More... | |
static t_enxframe * | make_enxframe () |
Helper function to obtain resources. | |
void | done_enxframe (t_enxframe *fr) |
Helper function to clean up resources. More... | |
void | compareFrames (const std::pair< EnergyFrame, EnergyFrame > &frames, FloatingPointTolerance tolerance) |
Compare all fields of reference with all matching fields from test. More... | |
static void | organizeMdpFile (SimulationRunner *runner) |
Build a simple .mdp file. | |
static t_trxframe * | make_trxframe () |
Helper function to obtain resources. | |
void | done_trxframe (t_trxframe *fr) |
Helper function to clean up resources. More... | |
void | compareFrames (const std::pair< TrajectoryFrame, TrajectoryFrame > &frames, FloatingPointTolerance tolerance) |
Compare the fields of the two frames for equality within the tolerance . More... | |
void | checkConfFile (TextInputStream *input, TestReferenceChecker *checker, const ConfMatchSettings &settings) |
Adds content of a gro file to TestReferenceChecker object. More... | |
void | initMPIOutput () |
Customizes test output and test failure handling for MPI runs. More... | |
int | getNumberOfTestMpiRanks () |
Returns the number of MPI ranks to use for an MPI test. More... | |
bool | threadMpiTestRunner (std::function< void()> testBody) |
Helper function for GMX_MPI_TEST(). | |
static double | convertDoubleReferenceValue (const std::string &value) |
Helper function to parse a floating-point reference data value. | |
ReferenceDataEntry::EntryPointer | readReferenceDataFile (const std::string &path) |
Loads reference data from an XML file. More... | |
void | writeReferenceDataFile (const std::string &path, const ReferenceDataEntry &root) |
Saves reference data to an XML file. More... | |
void | initReferenceData (IOptionsContainer *options) |
Initializes reference data handling. More... | |
static void | throwIfNonEmptyAndOnlyWhitespace (const std::string &s, const char *id) |
Throw a TestException if the caller tries to write particular refdata that can't work. More... | |
static inline::testing::AssertionResult | plainAssertHelper (const char *, const ::testing::AssertionResult &expr) |
Helper method for (EXPECT|ASSERT)_PLAIN . More... | |
void | initTestUtils (const char *dataPath, const char *tempPath, bool usesMpi, bool usesHardwareDetection, int *argc, char ***argv) |
Initializes the test utilities library. More... | |
void | finalizeTestUtils () |
Finalizes the test utilities library. More... | |
void | registerTestOptions (const char *name, TestOptionsProvider *provider) |
Registers a test option provider with the test framework. More... | |
void | initTestOptions (IOptionsContainer *options) |
Initializes the options from all registered test providers. More... | |
void | checkXvgFile (TextInputStream *input, TestReferenceChecker *checker, const XvgMatchSettings &settings) |
Adds content of xvg file to TestReferenceChecker object. More... | |
Assertions for floating-point comparison | |
These routines extend See gmx::test::FloatingPointTolerance for the possible ways to specify the tolerance, and gmx::test::FloatingPointDifference for some additional details of the difference calculation. | |
template<typename FloatType > | |
static inline::testing::AssertionResult | assertEqualWithinTolerance (const char *expr1, const char *expr2, const char *, FloatType value1, FloatType value2, const FloatingPointTolerance &tolerance) |
Assertion predicate formatter for comparing two floating-point values. More... | |
Variables | |
const double | g_coords [] |
Database of 21 test coordinates that represent a trajectory */. More... | |
constexpr gmx_int64_t | c_splineModuliSinglePrecisionUlps = 1 |
Spline moduli are computed in double precision, so they're very good in single precision. | |
const double | g_positions [] |
Database of 51 water atom input positions (DIM reals per atom, taken from spc216.gro) for use as test inputs. | |
matrix | g_box = {{real(1.86206), 0, 0}, {0, real(1.86206), 0}, {0, 0, real(1.86206)}} |
Simple cubic simulation box to use in tests. | |
const real | czero = 0.0 |
Value 0.0 in real precision. | |
const real | c0 = 0.0 + 1.0/3.0 |
Random fp value using entire mantissa. | |
const real | c1 = 1.0 + 5.0/7.0 |
Random fp value using entire mantissa. | |
const real | c2 = 2.0 + 9.0/13.0 |
Random fp value using entire mantissa. | |
const real | c3 = 3.0 + 17.0/19.0 |
Random fp value using entire mantissa. | |
const real | c4 = 4.0 + 23.0/29.0 |
Random fp value using entire mantissa. | |
const real | c5 = 5.0 + 31.0/37.0 |
Random fp value using entire mantissa. | |
const real | c6 = 6.0 + 41.0/43.0 |
Random fp value using entire mantissa. | |
const real | c7 = 7.0 + 47.0/53.0 |
Random fp value using entire mantissa. | |
const real | c8 = 8.0 + 59.0/61.0 |
Random fp value using entire mantissa. | |
const real | c9 |
Random fp value using entire mantissa. | |
const SimdReal | rSimd_c0c1c2 = setSimdRealFrom3R( c0, c1, c2) |
c0,c1,c2 repeated | |
const SimdReal | rSimd_c3c4c5 = setSimdRealFrom3R( c3, c4, c5) |
c3,c4,c5 repeated | |
const SimdReal | rSimd_c6c7c8 = setSimdRealFrom3R( c6, c7, c8) |
c6,c7,c8 repeated | |
const SimdReal | rSimd_c3c0c4 = setSimdRealFrom3R( c3, c0, c4) |
c3,c0,c4 repeated | |
const SimdReal | rSimd_c4c6c8 = setSimdRealFrom3R( c4, c6, c8) |
c4,c6,c8 repeated | |
const SimdReal | rSimd_c7c2c3 = setSimdRealFrom3R( c7, c2, c3) |
c7,c2,c3 repeated | |
const SimdReal | rSimd_m0m1m2 = setSimdRealFrom3R(-c0, -c1, -c2) |
-c0,-c1,-c2 repeated | |
const SimdReal | rSimd_m3m0m4 = setSimdRealFrom3R(-c3, -c0, -c4) |
-c3,-c0,-c4 repeated | |
const SimdReal | rSimd_2p25 = setSimdRealFrom1R( 2.25) |
Value that rounds down. | |
const SimdReal | rSimd_3p25 = setSimdRealFrom1R( 3.25) |
Value that rounds down. | |
const SimdReal | rSimd_3p75 = setSimdRealFrom1R( 3.75) |
Value that rounds up. | |
const SimdReal | rSimd_m2p25 = setSimdRealFrom1R(-2.25) |
Negative value that rounds up. | |
const SimdReal | rSimd_m3p25 = setSimdRealFrom1R(-3.25) |
Negative value that rounds up. | |
const SimdReal | rSimd_m3p75 = setSimdRealFrom1R(-3.75) |
Negative value that rounds down. More... | |
const SimdReal | rSimd_Exp |
Three large floating-point values whose exponents are >32. More... | |
const SimdReal | rSimd_logicalA = setSimdRealFrom1R(1.3333282470703125) |
Bit pattern to test logical ops. | |
const SimdReal | rSimd_logicalB = setSimdRealFrom1R(1.79998779296875) |
Bit pattern to test logical ops. | |
const SimdReal | rSimd_logicalResultAnd = setSimdRealFrom1R(1.26666259765625) |
Result or bitwise 'and' of A and B. | |
const SimdReal | rSimd_logicalResultOr = setSimdRealFrom1R(1.8666534423828125) |
Result or bitwise 'or' of A and B. | |
const SimdInt32 | iSimd_1_2_3 = setSimdIntFrom3I(1, 2, 3) |
Three generic ints. | |
const SimdInt32 | iSimd_4_5_6 = setSimdIntFrom3I(4, 5, 6) |
Three generic ints. | |
const SimdInt32 | iSimd_7_8_9 = setSimdIntFrom3I(7, 8, 9) |
Three generic ints. | |
const SimdInt32 | iSimd_5_7_9 = setSimdIntFrom3I(5, 7, 9) |
iSimd_1_2_3 + iSimd_4_5_6. | |
const SimdInt32 | iSimd_1M_2M_3M = setSimdIntFrom3I(1000000, 2000000, 3000000) |
Term1 for 32bit add/sub. | |
const SimdInt32 | iSimd_4M_5M_6M = setSimdIntFrom3I(4000000, 5000000, 6000000) |
Term2 for 32bit add/sub. | |
const SimdInt32 | iSimd_5M_7M_9M = setSimdIntFrom3I(5000000, 7000000, 9000000) |
iSimd_1M_2M_3M + iSimd_4M_5M_6M. | |
const SimdInt32 | iSimd_0xF0F0F0F0 = setSimdIntFrom1I(0xF0F0F0F0) |
Bitpattern to test integer logical operations. | |
const SimdInt32 | iSimd_0xCCCCCCCC = setSimdIntFrom1I(0xCCCCCCCC) |
Bitpattern to test integer logical operations. | |
const SimdReal | rSimd_Bits1 |
Pattern F0 repeated to fill single/double. | |
const SimdReal | rSimd_Bits2 |
Pattern CC repeated to fill single/double. | |
const SimdReal | rSimd_Bits3 |
Pattern C0 repeated to fill single/double. | |
const SimdReal | rSimd_Bits4 |
Pattern 0C repeated to fill single/double. | |
const SimdReal | rSimd_Bits5 |
Pattern FC repeated to fill single/double. | |
const SimdReal | rSimd_Bits6 |
Pattern 3C repeated to fill single/double. | |
const Simd4Real | rSimd4_c0c1c2 = setSimd4RealFrom3R( c0, c1, c2) |
c0,c1,c2 repeated | |
const Simd4Real | rSimd4_c3c4c5 = setSimd4RealFrom3R( c3, c4, c5) |
c3,c4,c5 repeated | |
const Simd4Real | rSimd4_c6c7c8 = setSimd4RealFrom3R( c6, c7, c8) |
c6,c7,c8 repeated | |
const Simd4Real | rSimd4_c3c0c4 = setSimd4RealFrom3R( c3, c0, c4) |
c3,c0,c4 repeated | |
const Simd4Real | rSimd4_c4c6c8 = setSimd4RealFrom3R( c4, c6, c8) |
c4,c6,c8 repeated | |
const Simd4Real | rSimd4_c7c2c3 = setSimd4RealFrom3R( c7, c2, c3) |
c7,c2,c3 repeated | |
const Simd4Real | rSimd4_m0m1m2 = setSimd4RealFrom3R(-c0, -c1, -c2) |
-c0,-c1,-c2 repeated | |
const Simd4Real | rSimd4_m3m0m4 = setSimd4RealFrom3R(-c3, -c0, -c4) |
-c3,-c0,-c4 repeated | |
const Simd4Real | rSimd4_2p25 = setSimd4RealFrom1R(2.25) |
Value that rounds down. | |
const Simd4Real | rSimd4_3p75 = setSimd4RealFrom1R(3.75) |
Value that rounds up. | |
const Simd4Real | rSimd4_m2p25 = setSimd4RealFrom1R(-2.25) |
Negative value that rounds up. | |
const Simd4Real | rSimd4_m3p75 = setSimd4RealFrom1R(-3.75) |
Negative value that rounds down. More... | |
const Simd4Real | rSimd4_logicalA = setSimd4RealFrom1R(1.3333282470703125) |
Bit pattern to test logical ops. | |
const Simd4Real | rSimd4_logicalB = setSimd4RealFrom1R(1.79998779296875) |
Bit pattern to test logical ops. | |
const Simd4Real | rSimd4_logicalResultAnd = setSimd4RealFrom1R(1.26666259765625) |
Result or bitwise 'and' of A and B. | |
const Simd4Real | rSimd4_logicalResultOr = setSimd4RealFrom1R(1.8666534423828125) |
Result or bitwise 'or' of A and B. | |
const Simd4Real | rSimd4_Exp |
Three large floating-point values whose exponents are >32. | |
const Simd4Real | rSimd4_Bits1 |
Pattern F0 repeated to fill single/double. | |
const Simd4Real | rSimd4_Bits2 |
Pattern CC repeated to fill single/double. | |
const Simd4Real | rSimd4_Bits3 |
Pattern C0 repeated to fill single/double. | |
const Simd4Real | rSimd4_Bits4 |
Pattern 0C repeated to fill single/double. | |
const Simd4Real | rSimd4_Bits5 |
Pattern FC repeated to fill single/double. | |
const Simd4Real | rSimd4_Bits6 |
Pattern 3C repeated to fill single/double. | |
const char * | g_butaneTopFileFormatString |
Format string for building a configurable .top file. | |
static bool | g_bDeleteFilesAfterTest = true |
Controls whether TestFileManager should delete temporary files after the test finishes. More... | |
void gmx::test::callAddGlobalTestEnvironment | ( | ) |
This constructs the test environment during setup of the unit test so that they can use the hardware context.
Implement a stub definition for tests that don't ask for a real one.
Declare a function that all unit test implementations can use to set up any environment that they need.
When registering the unit test in CMake, the HARDWARE_DETECTION flag requires that the code for that unit test implements this function. Otherwise, a default stub implementation is provided.
This approach conforms to the recommendation by GoogleTest to arrange for the code that sets up the global test environment to be called from main, rather than potentially rely on brittle static initialization order.
void gmx::test::checkConfFile | ( | TextInputStream * | input, |
TestReferenceChecker * | checker, | ||
const ConfMatchSettings & | settings | ||
) |
Adds content of a gro file to TestReferenceChecker object.
[in] | input | Stream that provides the gro content. |
[in,out] | checker | Checker to use. |
[in] | settings | Settings to use for matching. |
Parses a gro file from the input stream, and checks the contents against reference data (only first two lines for now).
void gmx::test::checkXvgFile | ( | TextInputStream * | input, |
TestReferenceChecker * | checker, | ||
const XvgMatchSettings & | settings | ||
) |
Adds content of xvg file to TestReferenceChecker object.
[in] | input | Stream that provides the xvg content. |
[in,out] | checker | Checker to use. |
[in] | settings | Settings to use for matching. |
Parses an xvg file from the input stream, and checks the contents against reference data. settings
can be used to customize the matching. Only a single data set is supported (but multiple columns work). A subset of xmgrace formatting is also checked; static content that is nearly always the same is skipped.
void gmx::test::compareFrames | ( | const std::pair< TrajectoryFrame, TrajectoryFrame > & | frames, |
FloatingPointTolerance | tolerance | ||
) |
Compare the fields of the two frames for equality within the tolerance
.
The two frames are required to have valid and matching values for time and step. Positions, velocities and/or forces will be compared when present in both frames, and expected to be equal within tolerance
.
void gmx::test::compareFrames | ( | const std::pair< EnergyFrame, EnergyFrame > & | frames, |
FloatingPointTolerance | tolerance | ||
) |
Compare all fields of reference with all matching fields from test.
Ignore any key found in either reference
or test
that is not found in the other. For all keys found in both frames, compare the values with EXPECT_REAL_EQ_TOL and the given tolerance.
void gmx::test::done_enxframe | ( | t_enxframe * | fr | ) |
Helper function to clean up resources.
Helper function to free resources (NB free_enxframe only frees the contents, not the pointer itself)
void gmx::test::done_trxframe | ( | t_trxframe * | fr | ) |
Helper function to clean up resources.
Helper function to free all resources.
EnergyFrameReaderPtr gmx::test::openEnergyFileToReadFields | ( | const std::string & | filename, |
const std::vector< std::string > & | requiredEnergyFieldNames | ||
) |
Open the file and return an object that can read the required fields from frames of an .edr file.
[in] | filename | Name of the energy file to use |
[in] | requiredEnergyFieldNames | Names of the energy fields that the caller requires to be present for an .edr file frame to be considered valid |
FileIOError | If the .edr file cannot be opened |
APIError | If any required energy field is not present in the file |
std::bad_alloc | When out of memory |
This function is intended to have the main responsibility for making EnergyFrameReader objects.
PmeSafePointer gmx::test::pmeInitAtoms | ( | const t_inputrec * | inputRec, |
CodePath | mode, | ||
gmx_device_info_t * | gpuInfo, | ||
const CoordinatesVector & | coordinates, | ||
const ChargesVector & | charges, | ||
const Matrix3x3 & | box | ||
) |
PME initialization with atom data.
PME initialization with atom data and system box.
PmeSafePointer gmx::test::pmeInitEmpty | ( | const t_inputrec * | inputRec, |
CodePath | mode, | ||
gmx_device_info_t * | gpuInfo, | ||
const Matrix3x3 & | box, | ||
real | ewaldCoeff_q, | ||
real | ewaldCoeff_lj | ||
) |
Simple PME initialization based on input, no atom data.
Simple PME initialization (no atom data)
void gmx::test::pmePerformSplineAndSpread | ( | gmx_pme_t * | pme, |
CodePath | mode, | ||
bool | computeSplines, | ||
bool | spreadCharges | ||
) |
PME spline calculation and charge spreading.
PME spline computation and charge spreading.
void gmx::test::pmeSetGridLineIndices | ( | const gmx_pme_t * | pme, |
CodePath | mode, | ||
const GridLineIndicesVector & | gridLineIndices | ||
) |
Setting gridline indices to be used in spread/gather.
Setting gridline indices be used in spread/gather.
void gmx::test::pmeSetSplineData | ( | const gmx_pme_t * | pme, |
CodePath | mode, | ||
const SplineParamsDimVector & | splineValues, | ||
PmeSplineDataType | type, | ||
int | dimIndex | ||
) |
Setting atom spline values/derivatives to be used in spread/gather.
Setting atom spline values or derivatives to be used in spread/gather.
|
static |
Throw a TestException if the caller tries to write particular refdata that can't work.
If the string to write is non-empty and has only whitespace, TinyXML2 can't read it correctly, so throw an exception for this case, so that we can't accidentally use it and run into mysterious problems.
|
static |
Controls whether TestFileManager should delete temporary files after the test finishes.
const double gmx::test::g_coords[] |
Database of 21 test coordinates that represent a trajectory */.