Gromacs
2019-beta2
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#include "gmxpre.h"
#include <string>
#include <gmock/gmock.h>
#include "gromacs/mdtypes/inputrec.h"
#include "gromacs/utility/stringutil.h"
#include "testutils/refdata.h"
#include "testutils/testasserts.h"
#include "pmetestcommon.h"
Implements PME spline computation and charge spreading tests.
Classes | |
class | gmx::test::anonymous_namespace{pmesplinespreadtest.cpp}::PmeSplineAndSpreadTest |
Test fixture for testing both atom spline parameter computation and charge spreading. These 2 stages of PME are tightly coupled in the code. More... | |
Typedefs | |
typedef std::tuple< Matrix3x3, int, IVec, CoordinatesVector, ChargesVector > | gmx::test::anonymous_namespace{pmesplinespreadtest.cpp}::SplineAndSpreadInputParameters |
Convenience typedef of input parameters - unit cell box, PME interpolation order, grid dimensions, particle coordinates, particle charges TODO: consider inclusion of local grid offsets/sizes or PME nodes counts to test the PME DD. | |
Enumerations | |
enum | gmx::test::anonymous_namespace{pmesplinespreadtest.cpp}::PmeSplineAndSpreadOptions { SplineOnly, SpreadOnly, SplineAndSpreadUnified } |
PME spline and spread code path being tested. | |
Functions | |
CoordinatesVector const | gmx::test::anonymous_namespace{pmesplinespreadtest.cpp}::c_sampleCoordinates1 (c_sampleCoordinatesFull.begin(), c_sampleCoordinatesFull.begin()+1) |
1 coordinate vector | |
CoordinatesVector const | gmx::test::anonymous_namespace{pmesplinespreadtest.cpp}::c_sampleCoordinates2 (c_sampleCoordinatesFull.begin()+1, c_sampleCoordinatesFull.begin()+3) |
2 coordinate vectors | |
CoordinatesVector const | gmx::test::anonymous_namespace{pmesplinespreadtest.cpp}::c_sampleCoordinates13 (c_sampleCoordinatesFull.begin()+3, c_sampleCoordinatesFull.begin()+16) |
13 coordinate vectors | |