Gromacs
2022.2
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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 | BiasFepLambdaStateTest |
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... | |
class | TrajectoryFrameWriterTest |
Test fixture to test different file types are supported by the CoordinateFile. More... | |
class | ModuleSelection |
Helper class for tests that need an initialized selection. More... | |
class | ModuleTest |
Test fixture to test matching file types for modules. More... | |
class | SetAtomsSupportedFiles |
Helper to test supported file names. More... | |
class | SetAtomsUnSupportedFiles |
Helper to test supported file names. More... | |
class | AnyOutputSupportedFiles |
Helper to test supported file names. More... | |
class | NoOptionalOutput |
Helper to test support for disabling all output options. More... | |
class | OutputSelectorDeathTest |
Helper to test that invalid selection is rejected. More... | |
class | SetVelocitySupportedFiles |
Helper to test supported file names. More... | |
class | SetVelocityUnSupportedFiles |
Helper to test supported file names. More... | |
class | SetForceSupportedFiles |
Helper to test supported file names. More... | |
class | SetForceUnSupportedFiles |
Helper to test supported file names. More... | |
class | SetPrecisionSupportedFiles |
Helper to test supported file names. More... | |
class | SetPrecisionUnSupportedFiles |
Helper to test supported file names. More... | |
class | FlagTest |
Test fixture to test user inputs. More... | |
class | SetAtomsTest |
Test fixture to prepare a setatoms object to pass data through. More... | |
class | SetBothTimeTest |
Test fixture to prepare a setatoms object to pass data through. More... | |
class | SetStartTimeTest |
Test fixture to prepare a setatoms object to pass data through. More... | |
class | SetTimeStepTest |
Test fixture to prepare a setatoms object to pass data through. More... | |
class | HostMemoryTest |
Typed test fixture for infrastructure for host-side memory used for GPU transfers. More... | |
struct | HostAllocatorTest |
Typed test fixture. More... | |
struct | HostAllocatorTestNoMem |
Typed test fixture (no mem/gpu initializtion - much faster) More... | |
struct | HostAllocatorTestNoMemCopyable |
Typed test fixture for tests requiring a copyable type. More... | |
class | PaddedVectorTest |
Typed test fixture. More... | |
class | SignalTest |
Test fixture for mdrun signalling. More... | |
class | TopologyManager |
Helps create and manage the lifetime of topology and related data structures. 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... | |
struct | MaxNumFrames |
Named struct indicating the max number of frames to be compared. More... | |
class | DensityFittingTest |
End to end test for the density fitting functionality in mdrun. More... | |
class | EnergyComparison |
Function object to compare all energy terms of reference with all matching terms from test within the given tolerances. More... | |
class | EnergyFrameReader |
Manages returning an EnergyFrame containing required energy term values read from successive frames of an .edr file. More... | |
class | FramePairManager |
Manages returning a pair of frames from two equivalent simulations that are meaningful to compare. More... | |
class | MimicTest |
Test fixture for bonded interactions. 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 | NumRanksPerSimulation |
Test flag setting the number of ranks per simulation. More... | |
class | MultiSimTest |
Test fixture for multi-sim functionality. More... | |
struct | ReferenceFileNames |
Helper type of output file names for the reference mdrun call. More... | |
class | PeriodicActionsTest |
Test fixture base for comparing a simulator with one that does everything every step. More... | |
struct | PrintReplicaExchangeParametersToString |
Helper struct printing custom test name. More... | |
class | BondedInteractionsTest |
Test fixture for bonded interactions. More... | |
class | TerminationHelper |
Help test mdrun termination behaviour. More... | |
struct | TrajectoryTolerances |
Helper struct for testing different trajectory components with different tolerances. More... | |
struct | TrajectoryFrameMatchSettings |
Helper struct to specify the expected behaviour of compareFrames(). More... | |
class | TrajectoryComparison |
Function object to compare the fields of two frames vs each others or one frame vs reference data for equality given the matchSettings_ and tolerances_ . 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 ITextBlockMatcher 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 | AllowAnyRankCount |
Helper for GMX_MPI_TEST to permit any rank count. More... | |
class | RequireRankCount |
Helper for GMX_MPI_TEST to permit only a specific rank count. More... | |
class | RequireMinimumRankCount |
Helper for GMX_MPI_TEST to permit only a specific rank count. More... | |
class | TestReferenceData |
Handles creation of and comparison to test reference data. More... | |
class | TestReferenceChecker |
Handles 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 | TestDevice |
A structure to describe a hardware context that persists over the lifetime of the test binary. More... | |
class | TestHardwareEnvironment |
This class performs one-time test initialization, enumerating the hardware. 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 | FilteringExactTextMatch |
Use an exact text match after scrubbing lines of the text that match the supplied regular expressions. More... | |
class | TprAndFileManager |
Helper to bundle generated TPR and the file manager to clean it up. More... | |
class | TrajectoryFrameReader |
Manages returning a t_trxframe whose contents were read from successive frames of an trajectory file. More... | |
class | XvgMatch |
Match the contents as an xvg file. More... | |
class | FloatTypeMatcher |
Implementation class for RealEq matcher. More... | |
class | RVecMatcher |
Implementation class for RvecEq matcher. More... | |
Typedefs | |
typedef std::shared_ptr < MockAnalysisDataModule > | MockAnalysisDataModulePointer |
Smart pointer to manage an MockAnalysisDataModule object. | |
typedef std::tuple < AwhHistogramGrowthType, AwhPotentialType, 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 std::vector< real > | ChargesVector |
Charges. | |
typedef std::vector< RVec > | CoordinatesVector |
Coordinates. | |
typedef ArrayRef< RVec > | ForcesVector |
Forces. | |
typedef std::vector< 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, DIM > | 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, DIM *DIM > | Matrix3x3 |
TODO: make proper C++ matrix for the whole Gromacs, get rid of this. | |
using | GpuFftTestParams = std::tuple< IVec, int, int, FftBackend > |
typedef ::testing::Types < int32_t, real, RVec, test::MoveOnly > | TestTypes |
The types used in testing of all operations. | |
using | TestTypesCopyable = ::testing::Types< int32_t, real, RVec > |
The types used in testing minus move only types. | |
template<typename T > | |
using | HostAllocatorTestCopyable = HostAllocatorTest< T > |
Typed test fixture for tests requiring a copyable type. | |
using | AllocatorTypesToTest = ::testing::Types< HostAllocator< real >, HostAllocator< int32_t >, HostAllocator< RVec >, HostAllocator< MoveOnly >> |
Declare allocator types to test. | |
using | Implementations = ::testing::Types< std::allocator< int32_t >, std::allocator< float >, std::allocator< double >, std::allocator< BasicVector< float >>, std::allocator< BasicVector< double >>, AlignedAllocator< int32_t >, AlignedAllocator< float >, AlignedAllocator< double >, AlignedAllocator< BasicVector< float >>, AlignedAllocator< BasicVector< double >>> |
The types used in testing. | |
using | MtsIntervalTestParams = std::tuple< std::string, int > |
Test fixture base for parametrizing interval tests. | |
typedef gmx::test::DispersionCorrectionTestFixture | DispersionCorrectionTest |
Test fixture for mdrun with dispersion correction. | |
using | EnergyTermsToCompare = std::unordered_map< std::string, FloatingPointTolerance > |
Convenience type. | |
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 std::tuple < NumRanksPerSimulation, IntegrationAlgorithm, TemperatureCoupling, PressureCoupling > | MultiSimTestParams |
The parameters of the MultiSimTest class. | |
typedef gmx::test::OriresTestFixture | OriresTest |
Test fixture for mdrun with orires. | |
using | PropagationParameters = MdpFieldValues |
Mdp parameters that determine the manner of simulation propagation. | |
using | PeriodicOutputParameters = MdpFieldValues |
Mdp parameters that should only affect the observations, not the simulation propagation. | |
using | OutputParameterGeneratorFunction ) = std::vector< PeriodicOutputParameters >(*)( |
Function type to produce sets of .mdp parameters for testing periodic output. | |
typedef MultiSimTest | ReplicaExchangeEnsembleTest |
Convenience typedef. | |
typedef MultiSimTest | ReplicaExchangeTerminationTest |
Convenience typedef. | |
typedef MultiSimTest | ReplicaExchangeTest |
Convenience typedef. | |
typedef std::tuple < std::string, std::string > | SimulationOptionTuple |
typedef gmx::test::SwapTestFixture | CompelTest |
Test fixture for mdrun with "Computational Electrophysiology" settings,. | |
typedef MdrunTestFixture | MdrunTerminationTest |
Convenience typedef. | |
typedef std::unique_ptr < IFileMatcher > | FileMatcherPointer |
Smart pointer for managing a IFileMatcher. | |
using | MdpFieldValues = std::map< std::string, std::string > |
Helper typedef. | |
typedef std::unique_ptr < ITextBlockMatcher > | TextBlockMatcherPointer |
Smart pointer for managing a ITextBlockMatcher. | |
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. | |
Enumerations | |
enum | TestEnums { efTestString, efTestInt, efTestFloat } |
Test enums to decide on how to use options framework. | |
enum | PmeLayoutTransform { GpuToHost, HostToGpu } |
A binary enum for spline data layout transformation. | |
enum | CodePath : int { CodePath::CPU, CodePath::GPU, CodePath::Count } |
Hardware code path being tested. More... | |
enum | PmeSolveAlgorithm : int { PmeSolveAlgorithm::Coulomb, PmeSolveAlgorithm::LennardJones, PmeSolveAlgorithm::Count } |
PME solver type. More... | |
enum | SimulationRunnerMdpSource { SimulationRunnerMdpSource::Undefined, SimulationRunnerMdpSource::String, SimulationRunnerMdpSource::File, SimulationRunnerMdpSource::Count } |
How the mdp file of the SimulationRunner is defined. More... | |
enum | ComparisonConditions : int { CompareIfBothFound, NoComparison, MustCompare, CompareIfReferenceFound, CompareIfTestFound, Count } |
Enumeration controlling how data within trajectory frames are compared. | |
enum | ReferenceDataMode : int { ReferenceDataMode::Compare, ReferenceDataMode::CreateMissing, ReferenceDataMode::UpdateChanged, ReferenceDataMode::UpdateAll, ReferenceDataMode::Count } |
Mode of operation for reference data handling. More... | |
enum | MdpParameterDatabase { Default, Pull, Awh, Count } |
Strong type denoting mdp parameters needed to test specific algorithms. | |
Functions | |
std::vector< char > | awhDimParamSerialized (AwhCoordinateProviderType inputCoordinateProvider=AwhCoordinateProviderType::Pull, int inputCoordIndex=0, double inputOrigin=0.5, double inputEnd=1.5, double inputPeriod=0,double inputDiffusion=0.1/(0.144129616073222 *2)) |
Prepare a memory buffer with serialized AwhDimParams. More... | |
static std::vector< char > | awhBiasParamSerialized (AwhHistogramGrowthType eawhgrowth, double beta, double inputErrorScaling, ArrayRef< const std::vector< char >> dimensionParameterBuffers, int shareGroup, bool inputUserData) |
Prepare a memory buffer with serialized AwhBiasParams. More... | |
static std::vector< char > | awhParamSerialized (AwhHistogramGrowthType eawhgrowth, AwhPotentialType eawhpotential, double beta, double inputErrorScaling, int64_t inputSeed, ArrayRef< const std::vector< char >> dimensionParameterBuffers, int biasShareGroup, bool inputUserData) |
Prepare a memory buffer with serialized AwhParams. More... | |
AwhTestParameters | getAwhTestParameters (AwhHistogramGrowthType eawhgrowth, AwhPotentialType eawhpotential, ArrayRef< const std::vector< char >> dimensionParameterBuffers, bool inputUserData, double beta, bool useAwhFep, double inputErrorScaling, int numFepLambdaStates, int biasShareGroup) |
Helper function to set up the C-style AWH parameters for the test. More... | |
TrajectoryFrameWriterPointer | createMinimalTrajectoryFrameWriter (const std::string &filename, const TopologyInformation &topology, const Selection &selection, OutputRequirements requirements) |
Create minimal TrajectoryFrameWriter using the provided builder. More... | |
static void | splitAndAddValues (OptionsAssigner *assigner, const std::string &optionValues, TestEnums type) |
Helper function to split string with multiple values into option settings. More... | |
MessageStringCollector | getSkipMessagesIfNecessary (const gmx_hw_info_t &hwinfo, const t_inputrec &inputRec, CodePath mode) |
Returns message describing why PME in this mode is not supported for this inputRec on this hwinfo , or empty of messages when PME is supported. | |
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. | |
PmeSafePointer | pmeInitWrapper (const t_inputrec *inputRec, const CodePath mode, const DeviceContext *deviceContext, const DeviceStream *deviceStream, const PmeGpuProgram *pmeGpuProgram, const Matrix3x3 &box, const real ewaldCoeff_q, const real ewaldCoeff_lj) |
PME initialization. | |
PmeSafePointer | pmeInitEmpty (const t_inputrec *inputRec) |
Simple PME initialization based on inputrec only. | |
std::unique_ptr < StatePropagatorDataGpu > | makeStatePropagatorDataGpu (const gmx_pme_t &pme, const DeviceContext *deviceContext, const DeviceStream *deviceStream) |
Make a GPU state-propagator manager. | |
void | pmeInitAtoms (gmx_pme_t *pme, StatePropagatorDataGpu *stateGpu, const CodePath mode, const CoordinatesVector &coordinates, const ChargesVector &charges) |
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, ForcesVector &forces) |
PME force gathering. | |
void | pmeFinalizeTest (const gmx_pme_t *pme, CodePath mode) |
PME test finalization before fetching the outputs. | |
static int | getSplineParamFullIndex (int order, int splineIndex, int dimIndex, int atomIndex, int atomsPerWarp) |
Gets a unique index to an element in a spline parameter buffer. More... | |
static int | pme_gpu_get_atoms_per_warp (const PmeGpu *pmeGpu) |
Return the number of atoms per warp. | |
static void | pme_gpu_transform_spline_atom_data (const PmeGpu *pmeGpu, const PmeAtomComm *atc, PmeSplineDataType type, int dimIndex, PmeLayoutTransform transform) |
Rearranges the atom spline data between the GPU and host layouts. Only used for test purposes so far, likely to be horribly slow. More... | |
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 (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() | |
PmeOutput | pmeGetReciprocalEnergyAndVirial (const gmx_pme_t *pme, CodePath mode, PmeSolveAlgorithm method) |
Getting the reciprocal energy and virial. | |
std::string | makeRefDataFileName () |
Construct a refdata filename for a test. More... | |
std::string | makeHardwareContextName (int hardwareContextIndex) |
Make a terse description of the hardware context suitable for use in naming the test case. More... | |
ArrayRef< const PmeTestHardwareContext > | getPmeTestHardwareContexts () |
Return a view of the current PME test hardware contexts. | |
void | registerTestsDynamically () |
Declaration of function used to dynamically register GoogleTest tests. More... | |
static void | checkRealGrid (const IVec realGridSizeFull, const ivec realGridSize, const ivec realGridSizePadded, ArrayRef< const real > inputRealGrid, ArrayRef< real > outputRealGridValues) |
Check that the real grid after forward and backward 3D transforms matches the input real grid. | |
static unsigned long int | getRequiredNumberOfDevices () |
template<typename T > | |
ArrayRef< char > | charArrayRefFromArray (T *data, size_t size) |
Convenience function to transform a view into one with base type of (non-const) char. More... | |
template<typename T > | |
void | runTest (const DeviceInformation &deviceInfo, ArrayRef< T > input, ArrayRef< T > output) |
Does a device transfer of input to the device in gpuInfo , and back to output . | |
void | convertRVecToFloat3OnHost (ArrayRef< gmx::RVec > rVecOutput, ArrayRef< const gmx::RVec > rVecInput) |
Tests the compatibility of RVec and float3 using the conversion on host. More... | |
void | convertRVecToFloat3OnDevice (ArrayRef< gmx::RVec > rVecOutput, ArrayRef< const gmx::RVec > rVecInput, const TestDevice *testDevice) |
Tests the compatibility of RVec and float3 using the conversion on device. More... | |
template<typename T > | |
void | fillInputContents (ArrayRef< T > inputRef, int scaleFactorForElements) |
Initialization overload for non-BasicVector. | |
template<typename T > | |
void | fillInputContents (ArrayRef< BasicVector< T >> inputRef, int scaleFactorForElements) |
Initialization overload for BasicVector. | |
template<typename PaddedVectorOfT > | |
void | resizeAndFillInput (PaddedVectorOfT *input, int newSize, int scaleFactorForElements) |
Dispatcher function for filling. | |
template<typename T > | |
void | compareViews (ArrayRef< T > input, ArrayRef< T > output) |
Comparison overload for non-BasicVector. | |
template<typename T , typename U > | |
std::enable_if_t < std::is_same_v < std::remove_const_t< T > , std::remove_const_t< U > >, void > | compareViewsIgnoreConst (ArrayRef< T > input, ArrayRef< U > output) |
Comparison for non-BasicVector ignoring const qualifiers. | |
template<typename T > | |
void | compareViews (ArrayRef< BasicVector< T >> input, ArrayRef< BasicVector< T >> output) |
Comparison overload for BasicVector<T> | |
static const std::array < gmx::RVec, 51 > | c_waterPositions ({{{.130,-.041,-.291},{.120,-.056,-.192},{.044,-.005,-.327},{-.854,-.406,.477},{-.900,-.334,.425},{-.858,-.386,.575},{.351,-.061,.853},{.401,-.147,.859},{.416,.016,.850},{-.067,-.796,.873},{-.129,-.811,.797},{-.119,-.785,.958},{-.635,-.312,-.356},{-.629,-.389,-.292},{-.687,-.338,-.436},{.321,-.919,.242},{.403,-.880,.200},{.294,-1.001,.193},{-.404,.735,.728},{-.409,.670,.803},{-.324,.794,.741},{.461,-.596,-.135},{.411,-.595,-.221},{.398,-.614,-.059},{-.751,-.086,.237},{-.811,-.148,.287},{-.720,-.130,.152},{.202,.285,-.364},{.122,.345,-.377},{.192,.236,-.278},{-.230,-.485,.081},{-.262,-.391,.071},{-.306,-.548,.069},{.464,-.119,.323},{.497,-.080,.409},{.540,-.126,.258},{-.462,.107,.426},{-.486,.070,.336},{-.363,.123,.430},{.249,-.077,-.621},{.306,-.142,-.571},{.233,-.110,-.714},{-.922,-.164,.904},{-.842,-.221,.925},{-.971,-.204,.827},{.382,.700,.480},{.427,.610,.477},{.288,.689,.513},{.781,.264,-.113},{.848,.203,-.070},{.708,.283,-.048}}}) |
Database of 51 water atom input positions (taken from spc216.gro) for use as test inputs. | |
::std::vector< real > | simdReal2Vector (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 (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 (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... | |
static void | readTprInput (const TprAndFileManager *tprHandle, gmx_mtop_t *mtop, t_inputrec *ir) |
Reads a tpr for the test. More... | |
static void | compareDifferentIndices (const StringTableBuilder &builder, const StringTableEntry &firstSymbol, const StringTableEntry &otherSymbol, bool expectedOutcome) |
Check that symbols obtained from symtab compare correctly. More... | |
static int | readIndexFromSerializer (const StringTableEntry &symbol) |
Helper to obtain the integer index from an entry. More... | |
static void | stringMatches (const StringTable &symtab, const StringTableEntry &symbol, const char *string) |
Helper function to check that a string in matches when looked up in non finalized table. More... | |
void | checkEnergiesAgainstReferenceData (const std::string &energyFilename, const EnergyTermsToCompare &energyTermsToCompare, TestReferenceChecker *checker, MaxNumFrames maxNumEnergyFrames) |
Check a subset of the energies found in an energy file against reference data. More... | |
void | checkEnergiesAgainstReferenceData (const std::string &energyFilename, const EnergyTermsToCompare &energyTermsToCompare, TestReferenceChecker *checker) |
Check a subset of the energies found in an energy file against reference data. More... | |
EnergyFrameReaderPtr | openEnergyFileToReadTerms (const std::string &filename, const std::vector< std::string > &requiredEnergyTermNames) |
Open the file and return an object that can read the required terms 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... | |
template<typename Reader , typename Comparator > | |
bool | compareFrames (Reader referenceFrameReader, Reader testFrameReader, const Comparator &comparator) |
Compare the next frame returned by testFrameReader with the matching frame from referenceTestReader using comparator . More... | |
std::vector < PeriodicOutputParameters > | outputParameters () |
Return vector of mdp parameter sets to test. More... | |
std::vector < PropagationParameters > | simplePropagationParameters () |
Returns sets of simple simulation propagators. | |
std::vector < PropagationParameters > | propagationParametersWithCoupling () |
Returns sets of simulation propagators including coupling. More... | |
std::vector < PropagationParameters > | propagationParametersWithConstraints () |
Returns sets of simulation propagators including coupling. More... | |
static std::string | getReplicaExchangeOutputFromLogFile (const std::string &logFileName) |
Return replica exchange related output from logfile. More... | |
void | runGrompp (SimulationRunner *runner, const std::vector< SimulationOptionTuple > &options) |
void | runMdrun (SimulationRunner *runner, const std::vector< SimulationOptionTuple > &options) |
void | compareEnergies (const std::string &edr1Name, const std::string &edr2Name, const EnergyTermsToCompare &energyTermsToCompare, const MaxNumFrames maxNumFrames) |
void | compareTrajectories (const std::string &trajectory1Name, const std::string &trajectory2Name, const TrajectoryComparison &trajectoryComparison) |
static void | organizeMdpFile (SimulationRunner *runner, int nsteps=2) |
Build a simple .mdp file. | |
static void | compareBox (const TrajectoryFrame &reference, const TrajectoryFrame &test, const TrajectoryFrameMatchSettings &matchSettings, const FloatingPointTolerance tolerance) |
Compares the box from reference and test according to the matchSettings and tolerance . More... | |
static std::vector< RVec > | putAtomsInBox (const TrajectoryFrame &frame) |
Help put all atom coordinates in frame into its box. More... | |
static bool | shouldDoComparison (const ComparisonConditions comparisonConditions, const bool referenceIsEmpty, const bool testIsEmpty) |
Return whether the comparisonConditions and emptiness of reference and test frames means that a comparison should be attempted. More... | |
static void | compareCoordinates (const TrajectoryFrame &reference, const TrajectoryFrame &test, const TrajectoryFrameMatchSettings &matchSettings, const FloatingPointTolerance tolerance) |
Compares the position coordinates from reference and test according to the matchSettings and tolerance . | |
static void | compareVelocities (const TrajectoryFrame &reference, const TrajectoryFrame &test, const TrajectoryFrameMatchSettings &matchSettings, const FloatingPointTolerance tolerance) |
Compares the velocities from reference and test according to the matchSettings and tolerance . | |
static void | compareForces (const TrajectoryFrame &reference, const TrajectoryFrame &test, const TrajectoryFrameMatchSettings &matchSettings, const FloatingPointTolerance tolerance) |
Compares the forces from reference and test according to the matchSettings and tolerance . | |
static bool | shouldDoComparison (ArrayRef< const RVec > values, ComparisonConditions comparisonConditions) |
Return whether the comparisonConditions and emptiness of the test frame means that a comparison should be attempted. More... | |
static void | checkPositionsAgainstReference (const TrajectoryFrame &frame, const TrajectoryFrameMatchSettings &matchSettings, const TrajectoryTolerances &tolerance, TestReferenceChecker *checker) |
Compares the positions from frame to reference data according to the matchSettings and tolerance . | |
static void | checkVelocitiesAgainstReference (const TrajectoryFrame &frame, const TrajectoryFrameMatchSettings &matchSettings, const TrajectoryTolerances &tolerance, TestReferenceChecker *checker) |
Compares the velocities from frame to reference data according to the matchSettings and tolerance . | |
static void | checkForcesAgainstReference (const TrajectoryFrame &frame, const TrajectoryFrameMatchSettings &matchSettings, const TrajectoryTolerances &tolerance, TestReferenceChecker *checker) |
Compares the forces from frame to reference data according to the matchSettings and tolerance . | |
static void | checkBoxAgainstReference (const TrajectoryFrame &frame, const TrajectoryFrameMatchSettings &matchSettings, const TrajectoryTolerances &tolerance, TestReferenceChecker *checker) |
Compares the box from frame to reference data according to the matchSettings and tolerance . | |
void | checkConfFile (TextInputStream *input, TestReferenceChecker *checker, const ConfMatchSettings &settings) |
Adds content of a gro file to TestReferenceChecker object. 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(). | |
void | initReferenceData (IOptionsContainer *options) |
Initializes reference data handling. More... | |
int | gmxSetenv (const char *name, const char *value, int overwrite) |
Workaround to make setenv work on Windows. | |
int | gmxUnsetenv (const char *name) |
Workaround to make unsetenv work on Windows. | |
bool | isNumberOfPpRanksSupported (const std::string &simulationName, int possibleNumberOfPpRanks) |
Return whether the number of ranks is supported by the simulation simulationName in the database. More... | |
std::string | reportNumbersOfPpRanksSupported (const std::string &simulationName) |
Return a string describing the numbers of ranks supported for the simulation simulationName in the database. | |
MdpFieldValues | prepareMdpFieldValues (const std::string &simulationName, const std::string &integrator, const std::string &tcoupl, const std::string &pcoupl, MdpParameterDatabase additionalMdpParameters=MdpParameterDatabase::Default) |
Set up values for an .mdp file that permits a highly reproducible simulation. More... | |
MdpFieldValues | prepareMdpFieldValues (const char *simulationName, const char *integrator, const char *tcoupl, const char *pcoupl, MdpParameterDatabase additionalMdpParameters=MdpParameterDatabase::Default) |
Set up values for an .mdp file that permits a highly reproducible simulation. More... | |
std::string | prepareMdpFileContents (const MdpFieldValues &mdpFieldValues) |
Make a string containing an .mdp file from the mdpFieldValues . More... | |
const TestHardwareEnvironment * | getTestHardwareEnvironment () |
Get the global test environment. | |
static inline::testing::AssertionResult | plainAssertHelper (const char *, const ::testing::AssertionResult &expr) |
Helper method for (EXPECT|ASSERT)_PLAIN . More... | |
void | checkTestNameLength (std::optional< std::string > testName=std::nullopt) |
Gives a GoogleTest assertion if the test's name is too long. More... | |
void | initTestUtils (const char *dataPath, const char *tempPath, bool usesMpi, bool usesHardwareDetection, bool registersDynamically, int *argc, char ***argv) |
Initializes the test utilities library. More... | |
void | finalizeTestUtils (bool usesHardwareDetection, bool registersDynamically) |
Finalizes the test utilities library. More... | |
template<typename TestFixture , typename TestCase , typename Combinations > | |
void | registerTests (const std::string &testSuiteName, std::string(*makeBriefNameOfTestCase)(const typename::testing::TestParamInfo< typename TestFixture::ParamType > &), std::string(*makeFullNameOfTestCase)(const typename::testing::TestParamInfo< typename TestFixture::ParamType > &, const std::string &), const Combinations &combinations) |
Register tests dynamically based on the execution context. More... | |
testing::Matcher< std::tuple < float, float > > | FloatEq (const FloatingPointTolerance &tolerance) |
Make matcher for floats for use with GoogleMock that compare equal when tolerance is satisifed. More... | |
testing::Matcher< std::tuple < double, double > > | DoubleEq (const FloatingPointTolerance &tolerance) |
Make matcher for doubles for use with GoogleMock that compare equal when tolerance is satisifed. More... | |
testing::Matcher< std::tuple < real, real > > | RealEq (const FloatingPointTolerance &tolerance) |
Make matcher for reals for use with GoogleMock that compare equal when tolerance is satisifed. More... | |
testing::Matcher< std::tuple < BasicVector< real > , BasicVector< real > > > | RVecEq (const FloatingPointTolerance &tolerance) |
Make matcher for RVecs for use with GoogleMock that compare equal when tolerance is satisifed. 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 | done_trxframe (t_trxframe *fr) |
Helper function to free all resources. More... | |
void | checkXvgFile (TextInputStream *input, TestReferenceChecker *checker, const XvgMatchSettings &settings) |
Adds content of xvg file to TestReferenceChecker object. More... | |
void | initMPIOutput () |
Customizes test output and test failure handling for MPI runs. 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 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... | |
static t_trxframe * | make_trxframe () |
Helper function to obtain resources. | |
void | registerDynamicalPmeGatherTests (const Range< int > hardwareContextIndexRange) |
void | registerDynamicalPmeSolveTests (const Range< int > hardwareContextIndexRange) |
void | registerDynamicalPmeSplineSpreadTests (Range< int > contextIndexRange) |
Functions that dynamically register test cases. More... | |
void | checkTrajectoryAgainstReferenceData (const std::string &trajectoryFilename, const TrajectoryComparison &trajectoryComparison, TestReferenceChecker *checker) |
Helper function comparing a trajectory to reference. More... | |
void | checkTrajectoryAgainstReferenceData (const std::string &trajectoryFilename, const TrajectoryComparison &trajectoryComparison, TestReferenceChecker *checker, MaxNumFrames maxNumFrames) |
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 | |
constexpr double | g_coords [] |
Database of 21 test coordinates that represent a trajectory */. More... | |
static constexpr int | c_numLambdaStates = 16 |
The number of lambda states to use in the tests. | |
const char *const | trajectoryFileNames [] |
Character array of different file names to test. More... | |
const char *const | setAtomsSupported [] |
Names here work for setAtoms module. More... | |
const char *const | setAtomsUnSupported [] = { "spc2-traj.trr", "spc2-traj.xtc", "spc2-traj.g96" } |
Names here don't work for setAtoms module. | |
const char *const | anySupported [] |
Names here work for stuff that has no specific requirements. More... | |
const char *const | setVelocitySupported [] |
Names here work for setVelocity module. More... | |
const char *const | setVelocityUnSupported [] = { "spc2-traj.xtc", "spc2-traj.pdb", "spc2-traj.g96" } |
Names here don't work for setVelocity module. | |
const char *const | setForceSupported [] |
Names here work for setForce module. More... | |
const char *const | setForceUnSupported [] |
Names here don't work for setForce module. More... | |
const char *const | setPrecisionSupported [] |
Names here work for setPrecision module. More... | |
const char *const | setPrecisionUnSupported [] |
Names here don't work for setPrecision module. More... | |
const std::map< std::string, Matrix3x3 > | c_inputBoxes |
A couple of valid inputs for boxes. More... | |
std::vector< int > | c_inputPmeOrders { 3, 4, 5 } |
Valid PME orders for testing. | |
constexpr int64_t | c_splineModuliSinglePrecisionUlps = 1 |
Spline moduli are computed in double precision, so they're very good in single precision. | |
std::vector< GpuFftTestParams > const | inputs |
constexpr real | czero = 0.0 |
zero | |
constexpr real | c0 = 0.3333333333333333 |
test constant 0.0 + 1.0/3.0 | |
constexpr real | c1 = 1.7142857142857144 |
test constant 1.0 + 5.0/7.0 | |
constexpr real | c2 = 2.6923076923076925 |
test constant 2.0 + 9.0/13.0 | |
constexpr real | c3 = 3.8947368421052633 |
test constant 3.0 + 17.0/19.0 | |
constexpr real | c4 = 4.793103448275862 |
test constant 4.0 + 23.0/29.0 | |
constexpr real | c5 = 5.837837837837838 |
test constant 5.0 + 31.0/37.0 | |
constexpr real | c6 = 6.953488372093023 |
test constant 6.0 + 41.0/43.0 | |
constexpr real | c7 = 7.886792452830189 |
test constant 7.0 + 47.0/53.0 | |
constexpr real | c8 = 8.967213114754099 |
test constant 8.0 + 59.0/61.0 | |
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. | |
static PeriodicOutputParameters | g_basicPeriodicOutputParameters |
Some common choices of periodic output mdp parameters to simplify defining values for the combinations under test. More... | |
static const char * | g_butaneTopFileFormatString |
Format string for building a configurable .top file. | |
static std::mutex | s_testHardwareEnvironmentMutex |
Mutex for making the test hardware environment. | |
static std::unique_ptr < TestHardwareEnvironment > | s_testHardwareEnvironment |
The test hardware environment. | |
static bool | g_bDeleteFilesAfterTest = true |
Controls whether TestFileManager should delete temporary files after the test finishes. More... | |
|
strong |
|
strong |
|
strong |
How the mdp file of the SimulationRunner is defined.
Enumerator | |
---|---|
Undefined |
The default behavior. Will result in an empty mdp file. |
String |
Mdp options are set via string using SimulationRunner::useStringAsMdpFile. |
File |
Mdp options are read from a file set in SimulationRunner::useTopGroAndMdpFromFepTestDatabase. |
Count |
Signals the last enum entry. |
|
static |
Prepare a memory buffer with serialized AwhBiasParams.
[in] | eawhgrowth | Way to grow potential. |
[in] | beta | Value for 1/(kB*T). |
[in] | inputErrorScaling | Factor for initial error scaling. |
[in] | dimensionParameterBuffers | Buffers containing the dimension parameters. |
[in] | shareGroup | share group for, potentially, sharing the bias between simulations |
[in] | inputUserData | If there is a user provided PMF estimate. |
std::vector< char > gmx::test::awhDimParamSerialized | ( | AwhCoordinateProviderType | inputCoordinateProvider = AwhCoordinateProviderType::Pull , |
int | inputCoordIndex = 0 , |
||
double | inputOrigin = 0.5 , |
||
double | inputEnd = 1.5 , |
||
double | inputPeriod = 0 , |
||
double | inputDiffusion = 0.1/(0.144129616073222 *2) |
||
) |
Prepare a memory buffer with serialized AwhDimParams.
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Prepare a memory buffer with serialized AwhParams.
[in] | eawhgrowth | Way to grow potential. |
[in] | eawhpotential | Which potential to use. |
[in] | beta | Value for 1/(kB*T). |
[in] | inputErrorScaling | Factor for initial error scaling. |
[in] | inputSeed | Seed value to use. |
[in] | dimensionParameterBuffers | Buffers containing the dimension parameters. |
[in] | biasShareGroup | share group for, potentially, sharing the bias over simulations |
[in] | inputUserData | If there is a user provided PMF estimate. |
ArrayRef<char> gmx::test::charArrayRefFromArray | ( | T * | data, |
size_t | size | ||
) |
Convenience function to transform a view into one with base type of (non-const) char.
This transformation is useful for using containers with C APIs where the function signature is not declared const even where the semantics of the usage actually are const.
[in] | data | The data pointer. |
[in] | size | The size of the data pointer (in T). |
T | The base type of the container |
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::checkEnergiesAgainstReferenceData | ( | const std::string & | energyFilename, |
const EnergyTermsToCompare & | energyTermsToCompare, | ||
TestReferenceChecker * | checker, | ||
MaxNumFrames | maxNumEnergyFrames | ||
) |
Check a subset of the energies found in an energy file against reference data.
Opens the energy file, loops over all frames, matching the indicated energies against refdata at the given tolerance.
[in] | energyFilename | The name of an energy file. |
[in] | energyTermsToCompare | Set of energies to match at given tolerances. |
[in] | checker | Root checker for reference data. |
[in] | maxNumEnergyFrames | The maximum number of frames to check |
void gmx::test::checkEnergiesAgainstReferenceData | ( | const std::string & | energyFilename, |
const EnergyTermsToCompare & | energyTermsToCompare, | ||
TestReferenceChecker * | checker | ||
) |
Check a subset of the energies found in an energy file against reference data.
Convenience overload using all frames
void gmx::test::checkTrajectoryAgainstReferenceData | ( | const std::string & | trajectoryFilename, |
const TrajectoryComparison & | trajectoryComparison, | ||
TestReferenceChecker * | checker | ||
) |
Helper function comparing a trajectory to reference.
This opens a trajectory file, loops over its frames, and uses the trajectoryComparison
and checker
arguments to check each frame to reference data.
Optionally, the max number of trajectory frames to be compared can be specified to allow to only test the first few frames of a simulation, e.g. to avoid failures due to numerical divergence.
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.
|
static |
Compares the box from reference
and test
according to the matchSettings
and tolerance
.
|
static |
Check that symbols obtained from symtab compare correctly.
Helper function to find out if two entries obtained by a symtab lookup are equivalent or not, according to testing criteria. Checks that the indices match before finalizing storage.
[in] | builder | StringTableBuilder table that contains the entries to validate. |
[in] | firstSymbol | Handle into builder obtained from placing string in builder . |
[in] | otherSymbol | Other handle from obtained from separate string deposit. |
[in] | expectedOutcome | If the handles should result in equal entries or not. |
bool gmx::test::compareFrames | ( | Reader | referenceFrameReader, |
Reader | testFrameReader, | ||
const Comparator & | comparator | ||
) |
Compare the next frame returned by testFrameReader
with the matching frame from referenceTestReader
using comparator
.
void gmx::test::convertRVecToFloat3OnDevice | ( | ArrayRef< gmx::RVec > | rVecOutput, |
ArrayRef< const gmx::RVec > | rVecInput, | ||
const TestDevice * | testDevice | ||
) |
Tests the compatibility of RVec and float3 using the conversion on device.
[out] | rVecOutput | Data in RVec format for the output. |
[in] | rVecInput | Data in RVec format with the input. |
[in] | testDevice | Test herdware environment to get DeviceContext and DeviceStream from. |
void gmx::test::convertRVecToFloat3OnHost | ( | ArrayRef< gmx::RVec > | rVecOutput, |
ArrayRef< const gmx::RVec > | rVecInput | ||
) |
Tests the compatibility of RVec and float3 using the conversion on host.
[out] | rVecOutput | Data in RVec format for the output. |
[in] | rVecInput | Data in RVec format with the input. |
|
inline |
Create minimal TrajectoryFrameWriter using the provided builder.
[in] | filename | Name of file to create object for. |
[in] | topology | Reference to input top. |
[in] | selection | Reference to input selection. |
[in] | requirements | Requirements for constructing OutputManagar. |
InconsistentInputError | When builder can not create the CoordinateFile. |
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 free all resources.
Helper function to clean up resources.
testing::Matcher< std::tuple< double, double > > gmx::test::DoubleEq | ( | const FloatingPointTolerance & | tolerance | ) |
Make matcher for doubles for use with GoogleMock that compare equal when tolerance
is satisifed.
Used like
EXPECT_THAT(testDoubles, Pointwise(DoubleEq(tolerance), referenceDoubles));
testing::Matcher< std::tuple< float, float > > gmx::test::FloatEq | ( | const FloatingPointTolerance & | tolerance | ) |
Make matcher for floats for use with GoogleMock that compare equal when tolerance
is satisifed.
Used like
EXPECT_THAT(testFloats, Pointwise(FloatEq(tolerance), referenceFloats));
AwhTestParameters gmx::test::getAwhTestParameters | ( | AwhHistogramGrowthType | eawhgrowth, |
AwhPotentialType | eawhpotential, | ||
ArrayRef< const std::vector< char >> | dimensionParameterBuffers, | ||
bool | inputUserData, | ||
double | beta, | ||
bool | useAwhFep, | ||
double | inputErrorScaling, | ||
int | numFepLambdaStates, | ||
int | biasShareGroup | ||
) |
Helper function to set up the C-style AWH parameters for the test.
Builds the test input data from serialized data.
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static |
Return replica exchange related output from logfile.
All replica exchange related output in log files start with 'Repl', making extraction easy. This function also removes the printing of energy differences, as the log files are compared exactly, and energy differences will slightly vary between runs.
logFileName | Name of log file |
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static |
Gets a unique index to an element in a spline parameter buffer.
These theta/dtheta buffers are laid out for GPU spread/gather kernels. The index is wrt the execution block, in range(0, atomsPerBlock * order * DIM).
This is a wrapper, only used in unit tests.
[in] | order | PME order |
[in] | splineIndex | Spline contribution index (from 0 to order - 1) |
[in] | dimIndex | Dimension index (from 0 to 2) |
[in] | atomIndex | Atom index wrt the block. |
[in] | atomsPerWarp | Number of atoms processed by a warp. |
bool gmx::test::isNumberOfPpRanksSupported | ( | const std::string & | simulationName, |
int | possibleNumberOfPpRanks | ||
) |
Return whether the number of ranks is supported by the simulation simulationName
in the database.
This method lets test runners understand when end-to-end tests should be expected to work.
std::string gmx::test::makeHardwareContextName | ( | int | hardwareContextIndex | ) |
Make a terse description of the hardware context suitable for use in naming the test case.
The full hardware device description is used in a SCOPED_TRACE message, but that is too long for the test name and has too many possible characters that might break GoogleTest.
std::string gmx::test::makeRefDataFileName | ( | ) |
Construct a refdata filename for a test.
We want the same reference data to apply to every hardware context for which we test PME. That means we need to store it in a file whose name relates to the name of the test, but excluding the part related to the context.
EnergyFrameReaderPtr gmx::test::openEnergyFileToReadTerms | ( | const std::string & | filename, |
const std::vector< std::string > & | requiredEnergyTermNames | ||
) |
Open the file and return an object that can read the required terms from frames of an .edr file.
[in] | filename | Name of the energy file to use |
[in] | requiredEnergyTermNames | Names of the energy terms 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 term 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.
std::vector< PeriodicOutputParameters > gmx::test::outputParameters | ( | ) |
Return vector of mdp parameter sets to test.
These are constructed to observe the mdp parameter choices that only affect when output is written agree with those that were written from a reference run where output was done every step. The numbers are chosen in the context of the defaults in prepareDefaultMdpFieldValues().
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static |
Rearranges the atom spline data between the GPU and host layouts. Only used for test purposes so far, likely to be horribly slow.
[in] | pmeGpu | The PME GPU structure. |
[out] | atc | The PME CPU atom data structure (with a single-threaded layout). |
[in] | type | The spline data type (values or derivatives). |
[in] | dimIndex | Dimension index. |
[in] | transform | Layout transform type |
void gmx::test::pmeInitAtoms | ( | gmx_pme_t * | pme, |
StatePropagatorDataGpu * | stateGpu, | ||
const CodePath | mode, | ||
const CoordinatesVector & | coordinates, | ||
const ChargesVector & | charges | ||
) |
PME initialization with atom data.
PME initialization with atom data and system box.
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 | ( | 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.
MdpFieldValues gmx::test::prepareMdpFieldValues | ( | const std::string & | simulationName, |
const std::string & | integrator, | ||
const std::string & | tcoupl, | ||
const std::string & | pcoupl, | ||
MdpParameterDatabase | additionalMdpParameters = MdpParameterDatabase::Default |
||
) |
Set up values for an .mdp file that permits a highly reproducible simulation.
An internal database of several kinds of simulation useful for such comparisons is available, whose simulationName
keys are
Some of these systems are pretty minimal, because having few atoms means few interactions, highly reproducible forces, and allows tests to focus on the correctness of the implementation of high-level mdrun features. The boxes are of a reasonable size so that domain decomposition is possible. The pressure-coupling parameters are isotropic, and set up so that there will not be dramatic collapse of volume over the handful of MD steps that will be run. A single temperature-coupling group is used.
[in] | simulationName | The name of the simulation, which indexes the database |
[in] | integrator | The integrator to use |
[in] | tcoupl | The temperature-coupling algorithm to use |
[in] | pcoupl | The pressure-coupling algorithm to use |
[in] | additionalMdpParameters | Additional mdp parameters to be added |
std::bad_alloc | if out of memory std::out_of_range if simulationName is not in the database |
MdpFieldValues gmx::test::prepareMdpFieldValues | ( | const char * | simulationName, |
const char * | integrator, | ||
const char * | tcoupl, | ||
const char * | pcoupl, | ||
MdpParameterDatabase | additionalMdpParameters = MdpParameterDatabase::Default |
||
) |
Set up values for an .mdp file that permits a highly reproducible simulation.
An internal database of several kinds of simulation useful for such comparisons is available, whose simulationName
keys are
Some of these systems are pretty minimal, because having few atoms means few interactions, highly reproducible forces, and allows tests to focus on the correctness of the implementation of high-level mdrun features. The boxes are of a reasonable size so that domain decomposition is possible. The pressure-coupling parameters are isotropic, and set up so that there will not be dramatic collapse of volume over the handful of MD steps that will be run. A single temperature-coupling group is used.
[in] | simulationName | The name of the simulation, which indexes the database |
[in] | integrator | The integrator to use |
[in] | tcoupl | The temperature-coupling algorithm to use |
[in] | pcoupl | The pressure-coupling algorithm to use |
[in] | additionalMdpParameters | Additional mdp parameters to be added |
std::bad_alloc | if out of memory std::out_of_range if simulationName is not in the database |
std::string gmx::test::prepareMdpFileContents | ( | const MdpFieldValues & | mdpFieldValues | ) |
Make a string containing an .mdp file from the mdpFieldValues
.
std::bad_alloc | if out of memory |
std::vector< PropagationParameters > gmx::test::propagationParametersWithConstraints | ( | ) |
Returns sets of simulation propagators including coupling.
These are chosen to cover the commonly used space of propagation algorithms on systems with constraints.
std::vector< PropagationParameters > gmx::test::propagationParametersWithCoupling | ( | ) |
Returns sets of simulation propagators including coupling.
These are chosen to cover the commonly used space of propagation algorithms togther with the perdiods between their actions. The periods tested are chosen to be mutually co-prime and distinct from the pair search and user output period (4), so that over the duration of a short simulation many kinds of simulation step behavior are tested.
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static |
Help put all atom coordinates in frame
into its box.
This can perhaps go away when frame->x is a container.
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static |
Helper to obtain the integer index from an entry.
As the index is only used during (de-) serialization, use this machinery to obtain it.
[in] | symbol | Single StringTableEntry to obtain the index of. |
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static |
Reads a tpr for the test.
Reads a tpr to have access to the system information for print out.
[in] | tprHandle | Handle to the tpr to red in. |
[in] | mtop | Pointer to topology datastructure to populate. |
[in] | ir | Pointer to inputrec to populate. |
testing::Matcher< std::tuple< real, real > > gmx::test::RealEq | ( | const FloatingPointTolerance & | tolerance | ) |
Make matcher for reals for use with GoogleMock that compare equal when tolerance
is satisifed.
Used like
EXPECT_THAT(testReals, Pointwise(RealEq(tolerance), referenceReals));
void gmx::test::registerDynamicalPmeSplineSpreadTests | ( | Range< int > | contextIndexRange | ) |
Functions that dynamically register test cases.
This are called by registerTestsDynamically and customize the range of test cases to suit the available hardware.
void gmx::test::registerTests | ( | const std::string & | testSuiteName, |
std::string(*)(const typename::testing::TestParamInfo< typename TestFixture::ParamType > &) | makeBriefNameOfTestCase, | ||
std::string(*)(const typename::testing::TestParamInfo< typename TestFixture::ParamType > &, const std::string &) | makeFullNameOfTestCase, | ||
const Combinations & | combinations | ||
) |
Register tests dynamically based on the execution context.
This template reduces code duplication across the dynamically registered tests, letting them register their tests more tersely.
TestFixture | The type of the test fixture |
TestCase | The type of the test case (derived from TestFixture ) |
Combinations | The interal GoogleTest type describing the return from testing::Combine() intended to generate test parameters of type TestFixture::ParamType (which is typically a tuple). |
[in] | testSuiteName | The name of the test suite that shares the TestFixture |
[in] | makeBriefNameOfTestCase | Function that will make the brief name of the test case, used for naming the refdata file |
[in] | makeFullNameOfTestCase | Function that will make the full name of the test case |
[in] | combinations | A generator of test values produced with testing::Combine() |
Note that Combinations
is actually well defined relative to TestFixture::ParamType
, but its concrete type is an internal GoogleTest type, so we do not want to express it in code. In C++20, it would be better to declare the function parameter like const auto& combinations
to achieve the same effect of hiding the concrete type.
void gmx::test::registerTestsDynamically | ( | ) |
Declaration of function used to dynamically register GoogleTest tests.
When a test binary uses gmx_add_gtest_executable(exename DYNAMIC_REGISTRATION ...) it must provide an implementation of this method. The method is called before RUN_ALL_TESTS() and is expected to call testing::RegisterTest to register tests dynamically. This approach might be necessary to run the tests in a stable way over whichever hardware is detected at run time.
Normal test binaries do not need to implement this function.
gmx::test::TestHardwareEnvironment::gmxSetUp() should be called before this method, in case the test hardware environment is needed to help decide which tests to register.
testing::Matcher< std::tuple< RVec, RVec > > gmx::test::RVecEq | ( | const FloatingPointTolerance & | tolerance | ) |
Make matcher for RVecs for use with GoogleMock that compare equal when tolerance
is satisifed.
Used like
EXPECT_THAT(testRVecs, Pointwise(RVecEq(tolerance), referenceRVecs));
|
static |
Return whether the comparisonConditions
and emptiness of reference and test frames means that a comparison should be attempted.
This allows the framework to determine whether it is an error if a comparison cannot be made.
|
static |
Return whether the comparisonConditions
and emptiness of the test frame means that a comparison should be attempted.
This allows the framework to determine whether it is an error if a comparison cannot be made.
|
static |
Helper function to split string with multiple values into option settings.
[in] | assigner | Options assigner to use. |
[in] | optionValues | String to split that contains option values. |
[in] | type | Determine which input time we are using. |
|
static |
Helper function to check that a string in matches when looked up in non finalized table.
Checks that a string looked up by using the index in the symbol table matches the string stored in the wrapper object obtained by entering a string.
[in] | symtab | Symbol table that contains the entries. |
[in] | symbol | The entry obtained from placing a string in the symbol table. |
[in] | string | The string the entry should match. |
|
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.
const char* const gmx::test::anySupported[] |
Names here work for stuff that has no specific requirements.
PDB and GRO format are not tested here because they also require atoms information that is incompatible with the other output formats.
const std::map< std::string, Matrix3x3 > gmx::test::c_inputBoxes |
A couple of valid inputs for boxes.
|
static |
Some common choices of periodic output mdp parameters to simplify defining values for the combinations under test.
|
static |
Controls whether TestFileManager should delete temporary files after the test finishes.
constexpr double gmx::test::g_coords[] |
Database of 21 test coordinates that represent a trajectory */.
std::vector<GpuFftTestParams> const gmx::test::inputs |
const char* const gmx::test::setAtomsSupported[] |
Names here work for setAtoms module.
const char* const gmx::test::setForceSupported[] |
Names here work for setForce module.
const char* const gmx::test::setForceUnSupported[] |
Names here don't work for setForce module.
const char* const gmx::test::setPrecisionSupported[] |
Names here work for setPrecision module.
const char* const gmx::test::setPrecisionUnSupported[] |
Names here don't work for setPrecision module.
const char* const gmx::test::setVelocitySupported[] |
Names here work for setVelocity module.
const char* const gmx::test::trajectoryFileNames[] |
Character array of different file names to test.