Gromacs
2024.4
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Inherits Test.
Test fixture for testing SHAKE.
Public Member Functions | |
void | SetUp () override |
Set up data for test cases to use when constructing their input. | |
Static Public Member Functions | |
static void | runTest (size_t gmx_unused numAtoms, size_t numConstraints, const std::vector< int > &iatom, const std::vector< real > &constrainedDistances, const std::vector< real > &inverseMasses, const std::vector< RVec > &positions) |
Run the test. | |
Public Attributes | |
std::vector< real > | inverseMassesDatabase_ |
Database of inverse masses of atoms in the topology. | |
std::vector< RVec > | positionsDatabase_ |
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. | |