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gmx::anonymous_namespace{shake.cpp}::ShakeTest Class Reference

Inherits Test.

Description

Test fixture for testing SHAKE.

Public Member Functions

void SetUp () override
 Set up data for test cases to use when constructing their input.
 
void runTest (size_t numAtoms, size_t numConstraints, const std::vector< int > &iatom, const std::vector< real > &constrainedDistances, const std::vector< real > &inverseMasses, const std::vector< real > &positions)
 Run the test.
 

Public Attributes

std::vector< realinverseMassesDatabase_
 Database of inverse masses of atoms in the topology.
 
std::vector< realpositionsDatabase_
 Database of atom positions (three reals per atom)
 

Static Public Attributes

static const real tolerance_ = 1e-5
 Tolerance for SHAKE conversion (ie. shake-tol .mdp setting)
 
static const int maxNumIterations_ = 30
 Maximum number of iterations permitted in these tests.
 
static const real omega_ = 1.0
 SHAKE over-relaxation (SOR) factor.
 

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