testsystem.cpp File Reference

#include "gmxpre.h"
#include "testsystem.h"
#include <numeric>
#include <vector>
#include "gromacs/math/vec.h"
#include "gromacs/mdtypes/atominfo.h"
#include "gromacs/nbnxm/atomdata.h"
#include "gromacs/pbcutil/pbc.h"
#include "gromacs/topology/topology.h"
#include "gromacs/utility/listoflists.h"
#include "spc81_coords.h"

Include dependency graph for testsystem.cpp:

Description

Implements the TestSystem class.

Author

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

Functions
std::pair< real, real >	gmx::test::anonymous_namespace{testsystem.cpp}::combineLJParams (const real sigma0, const real epsilon0, const real sigma1, const real epsilon1, const LJCombinationRule ljCombinationRule)
	Generate a C6, C12 pair using the combination rule.

Variables
constexpr int	gmx::test::anonymous_namespace{testsystem.cpp}::numAtomsInMolecule = 3
	The number of atoms in a molecule.
constexpr int	gmx::test::anonymous_namespace{testsystem.cpp}::typeO = 0
	The atom type of the oxygen atom.
constexpr int	gmx::test::anonymous_namespace{testsystem.cpp}::typeHWithLJ = 1
	The atom type of a hydrogen atom with LJ.
constexpr int	gmx::test::anonymous_namespace{testsystem.cpp}::typeHWithoutLJ = 2
	The atom type of a hydrogen atom without LJ.
constexpr real	gmx::test::anonymous_namespace{testsystem.cpp}::chargeO = -0.8476
	The charge of the oxygen atom.
constexpr real	gmx::test::anonymous_namespace{testsystem.cpp}::chargeH = 0.4238
	The charge of the hydrogen atom.
constexpr real	gmx::test::anonymous_namespace{testsystem.cpp}::sigmaO = 0.316557
	The LJ sigma parameter of the Oxygen atom.
constexpr real	gmx::test::anonymous_namespace{testsystem.cpp}::epsilonO = 0.650194
	The LJ epsilon parameter of the Oxygen atom.
constexpr real	gmx::test::anonymous_namespace{testsystem.cpp}::sigmaH = 0.04
	The LJ sigma parameter of Hydrogen atoms with LJ.
constexpr real	gmx::test::anonymous_namespace{testsystem.cpp}::epsilonH = 0.192464
	The LJ epsilon parameter Hydrogen atoms with LJ.