Gromacs  2025-dev-20240614-602a366
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros Groups Pages
List of all members | Public Member Functions | Static Public Member Functions | Public Attributes | Static Public Attributes
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)
 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< 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< RVeccoordinates
 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)

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.


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