TEST(GaussianOn1DLattice, sumsCloseToOne)
{
- const int spreadWidth = 7;
- const real sigma = 1.9;
- const real shift = 0.1;
- GaussianOn1DLattice gauss1d(spreadWidth, sigma);
- const real amplitude = 1;
+ const int spreadWidth = 7;
+ const real sigma = 1.9;
+ const real shift = 0.1;
+ GaussianOn1DLattice gauss1d(spreadWidth, sigma);
+ const real amplitude = 1;
gauss1d.spread(amplitude, shift);
- auto sumOverLattice = std::accumulate(std::begin(gauss1d.view()), std::end(gauss1d.view()), 0.);
+ auto sumOverLattice = std::accumulate(std::begin(gauss1d.view()), std::end(gauss1d.view()), 0.);
FloatingPointTolerance tolerance(defaultFloatTolerance());
// The sum over the lattice should be roughly one
TEST(GaussianOn1DLattice, isCorrect)
{
- const int spreadWidth = 2;
- const real sigma = 0.57;
- const real shift = -0.2;
- GaussianOn1DLattice gauss1d(spreadWidth, sigma);
- const auto viewOnResult = gauss1d.view();
- FloatingPointTolerance tolerance(defaultFloatTolerance());
- const real amplitude = 1.0;
+ const int spreadWidth = 2;
+ const real sigma = 0.57;
+ const real shift = -0.2;
+ GaussianOn1DLattice gauss1d(spreadWidth, sigma);
+ const auto viewOnResult = gauss1d.view();
+ FloatingPointTolerance tolerance(defaultFloatTolerance());
+ const real amplitude = 1.0;
gauss1d.spread(amplitude, shift);
- std::array<float, 2 *spreadWidth + 1> expected = {
- 0.0047816522419452667236328125, 0.2613909542560577392578125,
- 0.65811407566070556640625, 0.07631497085094451904296875, 0.000407583254855126142501831054688
+ std::array<float, 2 * spreadWidth + 1> expected = {
+ 0.0047816522419452667236328125, 0.2613909542560577392578125, 0.65811407566070556640625,
+ 0.07631497085094451904296875, 0.000407583254855126142501831054688
};
EXPECT_THAT(expected, Pointwise(FloatEq(tolerance), viewOnResult));
}
FloatingPointTolerance tolerance(defaultFloatTolerance());
const real amplitude = 2.0;
gauss1d.spread(amplitude, shift);
- std::vector<float> sumOfComplementaryGaussians;
+ std::vector<float> sumOfComplementaryGaussians;
// keep a copy of the first Gaussian
std::copy(std::begin(viewOnResult), std::end(viewOnResult),
std::back_inserter(sumOfComplementaryGaussians));
gauss1d.spread(-amplitude, shift);
// add the two spread Gaussians
std::transform(std::begin(viewOnResult), std::end(viewOnResult),
- std::begin(sumOfComplementaryGaussians), std::begin(sumOfComplementaryGaussians), std::plus<>());
+ std::begin(sumOfComplementaryGaussians), std::begin(sumOfComplementaryGaussians),
+ std::plus<>());
// Expect all zeros
- std::array<float, 2 *spreadWidth + 1> expected = {};
+ std::array<float, 2 * spreadWidth + 1> expected = {};
EXPECT_THAT(expected, Pointwise(FloatEq(tolerance), sumOfComplementaryGaussians));
}
2.43432064870457987026952650922e-13, 2.66955679784075528004905208945e-10,
1.07697594842193211661651730537e-07, 1.59837418323149904608726501465e-05,
0.000872682663612067699432373046875, 0.01752830110490322113037109375,
- 0.12951759994029998779296875, 0.3520653247833251953125
+ 0.12951759994029998779296875, 0.3520653247833251953125
};
for (size_t i = 188; i < 200; i++)
{
- EXPECT_FLOAT_EQ(expectedResult[i-188], viewOnResult[i]);
+ EXPECT_FLOAT_EQ(expectedResult[i - 188], viewOnResult[i]);
}
for (size_t i = 200; i < 212; i++)
{
- EXPECT_FLOAT_EQ(expectedResult[211-i], viewOnResult[i]);
+ EXPECT_FLOAT_EQ(expectedResult[211 - i], viewOnResult[i]);
}
EXPECT_FLOAT_EQ(4.69519506491195688717869977423e-35, viewOnResult[212]);
- for (size_t i = 213; i < 2*spreadWidth+1; i++)
+ for (size_t i = 213; i < 2 * spreadWidth + 1; i++)
{
EXPECT_FLOAT_EQ(0, viewOnResult[i]);
}
class GaussTransformTest : public ::testing::Test
{
- public:
- void isZeroWithinFloatTolerance()
+public:
+ void isZeroWithinFloatTolerance()
+ {
+ for (const auto& x : gaussTransform_.constView())
{
- for (const auto &x : gaussTransform_.constView())
- {
- EXPECT_FLOAT_EQ_TOL(0, x, tolerance_);
- }
+ EXPECT_FLOAT_EQ_TOL(0, x, tolerance_);
}
- protected:
- extents<dynamic_extent, dynamic_extent, dynamic_extent> latticeExtent_ = {3, 3, 3 };
- DVec sigma_ = {1., 1., 1.};
- double nSigma_ = 5;
- GaussTransform3D gaussTransform_ = {latticeExtent_, {sigma_, nSigma_}};
- test::FloatingPointTolerance tolerance_ = test::defaultFloatTolerance();
- const RVec latticeCenter_ = {1, 1, 1};
+ }
+
+protected:
+ extents<dynamic_extent, dynamic_extent, dynamic_extent> latticeExtent_ = { 3, 3, 3 };
+ DVec sigma_ = { 1., 1., 1. };
+ double nSigma_ = 5;
+ GaussTransform3D gaussTransform_ = { latticeExtent_, { sigma_, nSigma_ } };
+ test::FloatingPointTolerance tolerance_ = test::defaultFloatTolerance();
+ const RVec latticeCenter_ = { 1, 1, 1 };
};
TEST_F(GaussTransformTest, isZeroUponConstruction)
TEST_F(GaussTransformTest, isZeroAddingZeroAmplitudeGauss)
{
- gaussTransform_.add({latticeCenter_, 0.});
+ gaussTransform_.add({ latticeCenter_, 0. });
isZeroWithinFloatTolerance();
}
TEST_F(GaussTransformTest, isZeroAfterSettingZero)
{
- gaussTransform_.add({latticeCenter_, 1.});
+ gaussTransform_.add({ latticeCenter_, 1. });
for (const auto value : gaussTransform_.constView())
{
EXPECT_GT(value, 0);
TEST_F(GaussTransformTest, isZeroWhenOutsideRangeinX)
{
DVec coordinateOutsideX(-nSigma_ * sigma_[XX], 0, 0);
- gaussTransform_.add({coordinateOutsideX.toRVec(), 1.});
+ gaussTransform_.add({ coordinateOutsideX.toRVec(), 1. });
isZeroWithinFloatTolerance();
}
TEST_F(GaussTransformTest, isZeroWhenOutsideRangeinY)
{
DVec coordinateOutsideY(0, -nSigma_ * sigma_[YY], 0);
- gaussTransform_.add({coordinateOutsideY.toRVec(), 1.});
+ gaussTransform_.add({ coordinateOutsideY.toRVec(), 1. });
isZeroWithinFloatTolerance();
}
TEST_F(GaussTransformTest, isZeroWhenOutsideRangeinZ)
{
RVec coordinateOutsideZ(0, 0, -nSigma_ * sigma_[ZZ]);
- gaussTransform_.add({coordinateOutsideZ.toRVec(), 1.});
+ gaussTransform_.add({ coordinateOutsideZ.toRVec(), 1. });
isZeroWithinFloatTolerance();
}
TEST_F(GaussTransformTest, complementaryGaussAddToZero)
{
- gaussTransform_.add({latticeCenter_, -2.0});
- gaussTransform_.add({latticeCenter_, 0.8});
- gaussTransform_.add({latticeCenter_, 1.2});
+ gaussTransform_.add({ latticeCenter_, -2.0 });
+ gaussTransform_.add({ latticeCenter_, 0.8 });
+ gaussTransform_.add({ latticeCenter_, 1.2 });
isZeroWithinFloatTolerance();
}
TEST_F(GaussTransformTest, centerGaussianInCubeHasExpectedValues)
{
- gaussTransform_.add({latticeCenter_, 1.});
+ gaussTransform_.add({ latticeCenter_, 1. });
const float center = 0.0634936392307281494140625; // center
const float f = 0.0385108403861522674560546875; // face
const float e = 0.0233580060303211212158203125; // edge
const float c = 0.014167346991598606109619140625; // corner
- std::vector<float> expectedValues = {
- c, e, c,
- e, f, e,
- c, e, c,
-
- e, f, e,
- f, center, f,
- e, f, e,
-
- c, e, c,
- e, f, e,
- c, e, c
- };
+ std::vector<float> expectedValues = { c, e, c, e, f, e, c, e, c,
+
+ e, f, e, f, center, f, e, f, e,
+
+ c, e, c, e, f, e, c, e, c };
// This assignment to std::vector is needed because the view() on the GaussTransform (aka basic_mdspan) does not provide size() needed by Pointwise
std::vector<float> gaussTransformVector;
gaussTransformVector.assign(gaussTransform_.constView().data(),
- gaussTransform_.constView().data() + gaussTransform_.constView().mapping().required_span_size());
+ gaussTransform_.constView().data()
+ + gaussTransform_.constView().mapping().required_span_size());
EXPECT_THAT(expectedValues, testing::Pointwise(FloatEq(tolerance_), gaussTransformVector));
}
TEST_F(GaussTransformTest, view)
{
- gaussTransform_.add({latticeCenter_, 1.});
+ gaussTransform_.add({ latticeCenter_, 1. });
const float f = 0.0385108403861522674560546875; // face
const float e = 0.0233580060303211212158203125; // edge
const float c = 0.014167346991598606109619140625; // corner
- std::vector<float> expectedValues = {
- c, e, c,
- e, f, e,
- c, e, c,
-
- e, f, e,
- f, 0., f,
- e, f, e,
-
- c, e, c,
- e, f, e,
- c, e, c
- };
+ std::vector<float> expectedValues = { c, e, c, e, f, e, c, e, c,
+
+ e, f, e, f, 0., f, e, f, e,
+
+ c, e, c, e, f, e, c, e, c };
gaussTransform_.view()[1][1][1] = 0;
// This assignment to std::vector is needed because the view() on the
// needed by Pointwise
// \todo Update when mdspan functionality is extended
std::vector<float> gaussTransformVector;
- gaussTransformVector.assign(gaussTransform_.view().data(),
- gaussTransform_.view().data() + gaussTransform_.view().mapping().required_span_size());
+ gaussTransformVector.assign(
+ gaussTransform_.view().data(),
+ gaussTransform_.view().data() + gaussTransform_.view().mapping().required_span_size());
EXPECT_THAT(expectedValues, testing::Pointwise(FloatEq(tolerance_), gaussTransformVector));
}
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff