gmx::test::anonymous_namespace{pmesplinespreadtest.cpp} Namespace Reference

Classes
class	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 >	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	PmeSplineAndSpreadOptions { SplineOnly, SpreadOnly, SplineAndSpreadUnified }
	PME spline and spread code path being tested.

Functions
CoordinatesVector const	c_sampleCoordinates1 (c_sampleCoordinatesFull.begin(), c_sampleCoordinatesFull.begin()+1)
	1 coordinate vector
CoordinatesVector const	c_sampleCoordinates2 (c_sampleCoordinatesFull.begin()+1, c_sampleCoordinatesFull.begin()+3)
	2 coordinate vectors
CoordinatesVector const	c_sampleCoordinates13 (c_sampleCoordinatesFull.begin()+3, c_sampleCoordinatesFull.begin()+16)
	13 coordinate vectors

Variables
std::vector< Matrix3x3 > const	c_sampleBoxes
	A couple of valid inputs for boxes. More...
std::vector< IVec > const	c_sampleGridSizes { IVec{ 16, 12, 14 }, IVec{ 19, 17, 11 } }
	A couple of valid inputs for grid sizes.
std::vector< real > const	c_sampleChargesFull
	Random charges. More...
auto const	c_sampleCharges1 = ChargesVector(c_sampleChargesFull).subArray(0, 1)
	1 charge
auto const	c_sampleCharges2 = ChargesVector(c_sampleChargesFull).subArray(1, 2)
	2 charges
auto const	c_sampleCharges13 = ChargesVector(c_sampleChargesFull).subArray(3, 13)
	13 charges
CoordinatesVector const	c_sampleCoordinatesFull
	Random coordinate vectors. More...
auto	c_inputBoxes = ::testing::ValuesIn(c_sampleBoxes)
	moved out from instantiantions for readability
auto	c_inputPmeOrders = ::testing::Range(3, 5 + 1)
	moved out from instantiantions for readability
auto	c_inputGridSizes = ::testing::ValuesIn(c_sampleGridSizes)
	moved out from instantiantions for readability

Variable Documentation

std::vector<Matrix3x3> const gmx::test::anonymous_namespace{pmesplinespreadtest.cpp}::c_sampleBoxes

Initial value:

{
    
    Matrix3x3{ { 8.0F, 0.0F, 0.0F, 0.0F, 3.4F, 0.0F, 0.0F, 0.0F, 2.0F } },
    
    Matrix3x3{ { 7.0F, 0.0F, 0.0F, 0.0F, 4.1F, 0.0F, 3.5F, 2.0F, 12.2F } },
}

A couple of valid inputs for boxes.

std::vector<real> const gmx::test::anonymous_namespace{pmesplinespreadtest.cpp}::c_sampleChargesFull

Initial value:

{ 4.95F, 3.11F, 3.97F, 1.08F, 2.09F, 1.1F,
                                             4.13F, 3.31F, 2.8F,  5.83F, 5.09F, 6.1F,
                                             2.86F, 0.24F, 5.76F, 5.19F, 0.72F }

Random charges.

CoordinatesVector const gmx::test::anonymous_namespace{pmesplinespreadtest.cpp}::c_sampleCoordinatesFull

Initial value:

{ { 5.59F, 1.37F, 0.95F },
                                                 {
                                                         16.0F, 1.02F, 0.22F 
                                                 },
                                                 { 0.034F, 1.65F, 0.22F },
                                                 { 0.33F, 0.92F, 1.56F },
                                                 { 1.16F, 0.75F, 0.39F },
                                                 { 0.5F, 1.63F, 1.14F },
                                                 {
                                                         16.0001F, 1.52F, 1.19F 
                                                 },
                                                 {
                                                         1.43F, 1.1F, 4.1F 
                                                 },
                                                 {
                                                         -1.08F, 1.19F, 0.08F 
                                                 },
                                                 { 1.6F, 0.93F, 0.53F },
                                                 {
                                                         1.32F, -1.48F, 0.16F 
                                                 },
                                                 { 0.87F, 0.0F, 0.33F },
                                                 {
                                                         0.95F, 7.7F, -0.48F 
                                                 },
                                                 { 1.23F, 0.91F, 0.68F },
                                                 { 0.19F, 1.45F, 0.94F },
                                                 { 1.28F, 0.46F, 0.38F },
                                                 { 1.21F, 0.23F, 1.0F } }

Random coordinate vectors.