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gmx::test::anonymous_namespace{nb_free_energy.cpp}::AtomData Struct Reference
+ Collaboration diagram for gmx::test::anonymous_namespace{nb_free_energy.cpp}::AtomData:

Description

Utility structure to hold atoms data.

A system having 4 interactions with the following perturbation pattern:

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

t_nblist getNbList ()
 

Public Attributes

gmx_ffparams_t idef
 
std::vector< realchargeA = { 1.0, -1.0, -1.0, 1.0 }
 
std::vector< realchargeB = { 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 > jIndex = { 0, 4 }
 
std::vector< int > shift = { 0 }
 
std::vector< int > gid = { 0 }
 
std::vector< int > exclFep = { 0, 1, 1, 1 }
 

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