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gmx::test::anonymous_namespace{settle.cpp}::SettleTest Class Reference

Inherits TestWithParam< SettleTestParameters >.

+ Collaboration diagram for gmx::test::anonymous_namespace{settle.cpp}::SettleTest:

Description

Test fixture for testing SETTLE.

Public Member Functions

 SettleTest ()
 Test setup function. More...
 
void checkFinalPositions (const int numSettles, const SettleTestData &testData)
 Check if the final positions correspond to reference values. More...
 
void checkFinalVelocities (const int numSettles, const SettleTestData &testData)
 Check if the final velocities correspond to reference values. More...
 
void checkVirial (const SettleTestData &testData)
 Check if the computed virial correspond to reference values. More...
 

Static Public Member Functions

static void checkConstrainsSatisfied (const int numSettles, const FloatingPointTolerance tolerance, const SettleTestData &testData)
 Check if the final interatomic distances are equal to target set by constraints. More...
 
static void checkVirialSymmetric (const bool calcVirial, const FloatingPointTolerance tolerance, const SettleTestData &testData)
 Check if the virial was updated and symmetric. More...
 

Public Attributes

std::unordered_map
< std::string, t_pbc
pbcs_
 PBC setups.
 
TestReferenceData refData_
 Reference data.
 
TestReferenceChecker checker_
 Checker for reference data.
 

Constructor & Destructor Documentation

gmx::test::anonymous_namespace{settle.cpp}::SettleTest::SettleTest ( )
inline

Test setup function.

Setting up the PBCs and algorithms. Note, that corresponding string keywords have to be explicitly specified when parameters are initialied.

Member Function Documentation

static void gmx::test::anonymous_namespace{settle.cpp}::SettleTest::checkConstrainsSatisfied ( const int  numSettles,
const FloatingPointTolerance  tolerance,
const SettleTestData &  testData 
)
inlinestatic

Check if the final interatomic distances are equal to target set by constraints.

Parameters
[in]numSettlesNumber of water molecules in the tested system.
[in]toleranceTolerance to compare floating point numbers.
[in]testDataAn object, containing all the data structures needed by SETTLE.
void gmx::test::anonymous_namespace{settle.cpp}::SettleTest::checkFinalPositions ( const int  numSettles,
const SettleTestData &  testData 
)
inline

Check if the final positions correspond to reference values.

Parameters
[in]numSettlesNumber of water molecules in the tested system.
[in]testDataAn object, containing all the data structures needed by SETTLE.
void gmx::test::anonymous_namespace{settle.cpp}::SettleTest::checkFinalVelocities ( const int  numSettles,
const SettleTestData &  testData 
)
inline

Check if the final velocities correspond to reference values.

Parameters
[in]numSettlesNumber of water molecules in the tested system.
[in]testDataAn object, containing all the data structures needed by SETTLE.
void gmx::test::anonymous_namespace{settle.cpp}::SettleTest::checkVirial ( const SettleTestData &  testData)
inline

Check if the computed virial correspond to reference values.

Parameters
[in]testDataAn object, containing all the data structures needed by SETTLE.
static void gmx::test::anonymous_namespace{settle.cpp}::SettleTest::checkVirialSymmetric ( const bool  calcVirial,
const FloatingPointTolerance  tolerance,
const SettleTestData &  testData 
)
inlinestatic

Check if the virial was updated and symmetric.

The two tests on virial are:

  1. If it was updated in case calcVirial is true.
  2. If it is symmetrical.
Parameters
[in]calcVirialIf the virial is computed.
[in]toleranceTolerance to compare floating point numbers.
[in]testDataAn object, containing all the data structures needed by SETTLE.

The documentation for this class was generated from the following file: