Gromacs
2025-dev-20240913-b871546
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#include "gmxpre.h"
#include "gromacs/mdlib/wholemoleculetransform.h"
#include <cmath>
#include <cstdlib>
#include <array>
#include <memory>
#include <string>
#include <vector>
#include <gtest/gtest.h>
#include "gromacs/domdec/ga2la.h"
#include "gromacs/math/vectypes.h"
#include "gromacs/mdtypes/md_enums.h"
#include "gromacs/pbcutil/pbc.h"
#include "gromacs/topology/idef.h"
#include "gromacs/topology/ifunc.h"
#include "gromacs/topology/topology.h"
#include "gromacs/utility/arrayref.h"
#include "testutils/testasserts.h"
Tests for the WholeMoleculeTransform class.
Functions | |
std::unique_ptr< gmx_mtop_t > | gmx::test::anonymous_namespace{wholemoleculetransform.cpp}::triAtomMoleculeSystem () |
Returns a topology with a three atom molecule that is linearly connected. | |
Variables | |
constexpr int | gmx::test::anonymous_namespace{wholemoleculetransform.cpp}::c_numAtoms = 4 |
The number of atoms for the test molecule. | |
constexpr int | gmx::test::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::test::anonymous_namespace{wholemoleculetransform.cpp}::c_coords |
Coordinates, broken over PBC. More... | |
const matrix | gmx::test::anonymous_namespace{wholemoleculetransform.cpp}::box = { { 3, 0, 0 }, { 0, 2, 0 }, { 0, 0, 2 } } |
A box that works with c_coords . | |