gmx::test::anonymous_namespace{com.cpp} Namespace Reference

Classes
class	COMInPlaceTest
	Test fixture for checking correct molecule COM treatment. More...

Typedefs
using	COMInPlaceTestParams = std::tuple< UnitCellType, CenteringType, PbcType >

Functions
void	populateMoleculeType (gmx_moltype_t *moltype)
	Populates a molectype for generate a graph. More...
std::vector< RVec >	initialCoordinates ()
	Set up initial coordinates.

Function Documentation

void gmx::test::anonymous_namespace{com.cpp}::populateMoleculeType

(

gmx_moltype_t *

moltype

)

Populates a molectype for generate a graph.

This moleculetype has the first and last atom not connected to the other atoms so we test optimizations in the shift code that generates the actual graph only for the atom range from the first to the last connected atoms.

Defines three residues to test residue and molecule COM handling.

Todo:

Return moltype once t_atoms is a proper class.