bench_system.cpp File Reference

#include "gmxpre.h"
#include "bench_system.h"
#include <vector>
#include "gromacs/math/vec.h"
#include "gromacs/mdlib/dispersioncorrection.h"
#include "gromacs/mdtypes/forcerec.h"
#include "gromacs/nbnxm/nbnxm.h"
#include "gromacs/pbcutil/ishift.h"
#include "gromacs/pbcutil/pbc.h"
#include "gromacs/utility/fatalerror.h"
#include "bench_coords.h"

Include dependency graph for bench_system.cpp:

Description

This file defines functions for setting up a benchmark system.

Author

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

Functions
static void	gmx::generateCoordinates (int multiplicationFactor, std::vector< gmx::RVec > *coordinates, matrix box)
	Generates coordinates and a box for the base system scaled by multiplicationFactor.

Variables
constexpr int	gmx::anonymous_namespace{bench_system.cpp}::numAtomsInMolecule = 3
	The number of atoms in a molecule.
constexpr int	gmx::anonymous_namespace{bench_system.cpp}::typeOxygen = 0
	The atom type of the oxygen atom.
constexpr int	gmx::anonymous_namespace{bench_system.cpp}::typeHydrogen = 1
	The atom type of the hydrogen atom.
constexpr real	gmx::anonymous_namespace{bench_system.cpp}::chargeOxygen = -0.8476
	The charge of the oxygen atom.
constexpr real	gmx::anonymous_namespace{bench_system.cpp}::chargeHydrogen = 0.4238
	The charge of the hydrogen atom.
constexpr real	gmx::anonymous_namespace{bench_system.cpp}::c6Oxygen = 0.0026173456
	The LJ C6 parameter of the Oxygen atom.
constexpr real	gmx::anonymous_namespace{bench_system.cpp}::c12Oxygen = 2.634129e-06
	The LJ C12 parameter of the Oxygen atom.