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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< realnonbondedParameters
 Storage for parameters for short range interactions.
 
std::vector< int > atomTypes
 Storage for atom type parameters.
 
std::vector< realcharges
 Storage for atom partial charges.
 
std::vector< int64_t > atomInfo
 Atom info.
 
ListOfLists< int > excls
 Information about exclusions.
 
std::vector< gmx::RVeccoordinates
 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.


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