wholemoleculetransform.cpp File Reference

#include "gmxpre.h"
#include "gromacs/mdlib/wholemoleculetransform.h"
#include <gtest/gtest.h>
#include "gromacs/domdec/ga2la.h"
#include "gromacs/pbcutil/pbc.h"
#include "gromacs/topology/topology.h"
#include "testutils/testasserts.h"

Include dependency graph for wholemoleculetransform.cpp:

Description

Tests for the WholeMoleculeTransform class.

Author

berk Hess hess@.nosp@m.kth..nosp@m.se

Functions
std::unique_ptr< gmx_mtop_t >	gmx::anonymous_namespace{wholemoleculetransform.cpp}::triAtomMoleculeSystem ()
	Returns a topology with a three atom molecule that is linearly connected.

Variables
constexpr int	gmx::anonymous_namespace{wholemoleculetransform.cpp}::c_numAtoms = 4
	The number of atoms for the test molecule.
constexpr int	gmx::anonymous_namespace{wholemoleculetransform.cpp}::c_numBonds = 2
	The number of bonds, we use 2 bonds so we have one unbound atom.
const std::array< RVec, c_numAtoms >	gmx::anonymous_namespace{wholemoleculetransform.cpp}::c_coords
	Coordinates, broken over PBC. More...
const matrix	gmx::anonymous_namespace{wholemoleculetransform.cpp}::box = { { 3, 0, 0 }, { 0, 2, 0 }, { 0, 0, 2 } }
	A box that works with c_coords.