gmx::test::TestSystem Struct Reference

#include <gromacs/nbnxm/tests/testsystem.h>

Collaboration diagram for gmx::test::TestSystem:

Description

Description of the system used for testing.

Public Member Functions
	TestSystem (LJCombinationRule ljCombinationRule, bool oneThirdNoChargeAndOneThirdAllLJ)
	Constructor. More...

Static Public Member Functions
static real	maxCharge ()
	Returns the absolute value of the largest partial charge of the atoms in the system.

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< int32_t >	atomInfo
	Atom info.
ListOfLists< int >	excls
	Information about exclusions.
std::vector< RVec >	coordinates
	Storage for atom positions.
matrix	box
	System simulation box.

Static Public Attributes
static constexpr int	sc_numEnergyGroups = 3
	The number of energy groups used by the test system.

Constructor & Destructor Documentation

gmx::test::TestSystem::TestSystem	(	LJCombinationRule	ljCombinationRule,
		bool	oneThirdNoChargeAndOneThirdAllLJ
	)

Constructor.

Generates test system of a cubic box partially filled with 81 water molecules. It has parts with uncharged molecules, normal SPC/E and part with full LJ.

It assigns energy groups in round-robin style based on the largest number of energy groups that might be being tested. This is not general enough to work if we would extend the number of energy-group cases that we test.

Parameters

[in]	ljCombinationRule	Sets the LJ parameter combination rule
[in]	oneThirdNoChargeAndOneThirdAllLJ	Sets whether the first third of the molecules don't have charge and the last third LJ on all atoms

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

• src/gromacs/nbnxm/tests/testsystem.h
• src/gromacs/nbnxm/tests/testsystem.cpp