gmx::test::anonymous_namespace{freeenergykernel.cpp}::AtomData Struct Reference

Collaboration diagram for gmx::test::anonymous_namespace{freeenergykernel.cpp}::AtomData:

Description

Utility structure to hold atoms data.

A system having 4 interactions with the following perturbation pattern:

• no perturbation
• vdw- and coulomb-perturbation
• coulomb-perturbation only
• vdw-perturbation only

This is realized by defining 3 different atom types that control the vdw-perturbation. The coulomb-perturbation is controlled by directly setting the charge of the atoms at the lambda states A/B.

Public Member Functions
AtomPairlist	getNbList ()

Public Attributes
gmx_ffparams_t	idef
std::vector< real >	chargeA = { 1.0, -1.0, -1.0, 1.0 }
std::vector< real >	chargeB = { 1.0, 0.0, 0.0, 1.0 }
std::vector< int >	typeA = { 0, 0, 0, 0 }
std::vector< int >	typeB = { 0, 1, 2, 1 }
std::vector< int >	iAtoms = { 0 }
std::vector< int >	jAtoms = { 0, 1, 2, 3 }
std::vector< int >	shift = { 0 }
std::vector< int >	gid = { 0 }
std::vector< bool >	exclFep = { false, true, true, true }

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

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