gmx::test::anonymous_namespace{kernel_test.cpp}::TestSystem Struct Reference

Collaboration diagram for gmx::test::anonymous_namespace{kernel_test.cpp}::TestSystem:

Description

Description of the system used for benchmarking.

Public Member Functions
	TestSystem (LJCombinationRule ljCombinationRule)
	Constructor. More...

Public Attributes
int	numAtomTypes
	Number of different atom types in test system.
std::vector< real >	nonbondedParameters
	Storage for parameters for short range interactions.
std::vector< int >	atomTypes
	Storage for atom type parameters.
std::vector< real >	charges
	Storage for atom partial charges.
std::vector< int64_t >	atomInfo
	Atom info.
ListOfLists< int >	excls
	Information about exclusions.
std::vector< gmx::RVec >	coordinates
	Storage for atom positions.
matrix	box
	System simulation box.

Constructor & Destructor Documentation

gmx::test::anonymous_namespace{kernel_test.cpp}::TestSystem::TestSystem

(

LJCombinationRule

ljCombinationRule

)

Constructor.

Generates test system of a cubic box partially filled with 27 water molecules. It has parts with uncharged molecules, normal SPC/E and part with full LJ.

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

• src/gromacs/nbnxm/tests/kernel_test.cpp