pairs.cpp File Reference

#include "gmxpre.h"
#include "gromacs/listed_forces/pairs.h"
#include <cmath>
#include <filesystem>
#include <iterator>
#include <memory>
#include <string>
#include <tuple>
#include <unordered_map>
#include <vector>
#include <gtest/gtest.h>
#include "gromacs/listed_forces/bonded.h"
#include "gromacs/listed_forces/listed_forces.h"
#include "gromacs/math/paddedvector.h"
#include "gromacs/math/units.h"
#include "gromacs/math/vec.h"
#include "gromacs/math/vectypes.h"
#include "gromacs/mdtypes/enerdata.h"
#include "gromacs/mdtypes/forcerec.h"
#include "gromacs/mdtypes/inputrec.h"
#include "gromacs/mdtypes/interaction_const.h"
#include "gromacs/mdtypes/md_enums.h"
#include "gromacs/mdtypes/mdatom.h"
#include "gromacs/mdtypes/nblist.h"
#include "gromacs/mdtypes/simulation_workload.h"
#include "gromacs/pbcutil/ishift.h"
#include "gromacs/pbcutil/pbc.h"
#include "gromacs/tables/forcetable.h"
#include "gromacs/topology/idef.h"
#include "gromacs/topology/ifunc.h"
#include "gromacs/utility/arrayref.h"
#include "gromacs/utility/booltype.h"
#include "gromacs/utility/enumerationhelpers.h"
#include "gromacs/utility/fatalerror.h"
#include "gromacs/utility/real.h"
#include "gromacs/utility/strconvert.h"
#include "gromacs/utility/stringstream.h"
#include "gromacs/utility/textwriter.h"
#include "testutils/refdata.h"
#include "testutils/testasserts.h"

Include dependency graph for pairs.cpp:

Description

Implements test of 1-4 interactions.

This test is copied from the bonded interactions test and slightly modified since 'do_pairs' takes a different set of arguments than 'calculateSimpleBond'. To keep the test setup uncluttered this test is therefore not merged into the bonded test but implemented standalone.

The test setup consists of 2 atom pairs that are tested in an fep setting (vanishing charge and lennard-jones parameters of one atom) and without fep. Placement of the atoms in the box is such that shift-forces and pbc paths in do_pairs are covered.

Author

Sebastian Kehl sebas.nosp@m.tian.nosp@m..kehl.nosp@m.@mpc.nosp@m.df.mp.nosp@m.g.de

Classes
struct	gmx::test::anonymous_namespace{pairs.cpp}::OutputQuantities
	Output from pairs kernels. More...
struct	gmx::test::anonymous_namespace{pairs.cpp}::ListInput
	Input structure for listed forces tests. More...

Functions
void	gmx::test::anonymous_namespace{pairs.cpp}::checkOutput (TestReferenceChecker *checker, const OutputQuantities &output, const BondedKernelFlavor bondedKernelFlavor, const int functionType)
	Utility to check the output from pairs tests. More...

Variables
constexpr int	gmx::test::anonymous_namespace{pairs.cpp}::c_numAtoms = 3
	Number of atoms used in these tests.
ForcerecHelper	gmx::test::anonymous_namespace{pairs.cpp}::frHelper
std::vector< ListInput >	gmx::test::anonymous_namespace{pairs.cpp}::c_14Interaction
	Function types for testing 1-4 interaction. Add new terms at the end. More...
std::vector< PbcType >	gmx::test::anonymous_namespace{pairs.cpp}::c_pbcForTests = { PbcType::No, PbcType::XY, PbcType::Xyz }
	PBC values for testing.
std::vector< PaddedVector< RVec > >	gmx::test::anonymous_namespace{pairs.cpp}::c_coordinatesFor14Interaction
	Coordinates for testing 1-4 interaction. More...