From 3777f217d5fcd2f50577584e91662b8702e003d2 Mon Sep 17 00:00:00 2001
From: anikhalder <halder.anik04@gmail.com>
Date: Wed, 6 Dec 2017 16:54:17 +0100
Subject: [PATCH] Update LatticeTest
---
Tests/UnitTests/Core/Sample/LatticeTest.h | 95 ++++++++++++++++++++---
1 file changed, 84 insertions(+), 11 deletions(-)
diff --git a/Tests/UnitTests/Core/Sample/LatticeTest.h b/Tests/UnitTests/Core/Sample/LatticeTest.h
index 449c47884a7..fff360142ed 100644
--- a/Tests/UnitTests/Core/Sample/LatticeTest.h
+++ b/Tests/UnitTests/Core/Sample/LatticeTest.h
@@ -4,6 +4,7 @@
#include "Lattice.h"
#include "google_test.h"
#include "MathConstants.h"
+#include "Transform3D.h"
class LatticeTest : public ::testing::Test
{
@@ -48,11 +49,11 @@ TEST_F(LatticeTest, volumeTest)
kvector_t a1(4,0,0), a2(0,2.1,0), a3(0,0,1);
Lattice l1(a1, a2, a3);
- EXPECT_EQ(8.4, l1.volume());
+ EXPECT_EQ(8.4, l1.volume()); // 8.4 is the expected volume for the given lattice vectors
}
-// tests whether reciprocal lattice vectors have been initialized or not
+// tests whether reciprocal lattice basis vectors have been initialized or not
TEST_F(LatticeTest, reciprocalTest)
{
kvector_t a1(1,0,0), a2(0,1,0), a3(0,0,1);
@@ -76,6 +77,28 @@ TEST_F(LatticeTest, reciprocalTest)
}
+// tests whether Lattice has been transformed correctly
+TEST_F(LatticeTest, transformTest)
+{
+ kvector_t a1(1,0,0), a2(0,1,0), a3(0,0,1);
+ Lattice l1(a1, a2, a3);
+
+ // use rotation by 90 degrees around z axis as a transformation
+ Transform3D tr = Transform3D::createRotateZ(M_TWOPI/4);
+ Lattice ltr = l1.createTransformedLattice(tr);
+
+ // use EXPECT_NEAR as transform (matrix multiplication) uses double value for rotation angle
+ // e.g. Rotating the vector (1,0,0) by 2*PI about z would give something like (0.99999,0,0)
+ EXPECT_NEAR(a2.x(), ltr.getBasisVectorA().x(), 1e-12);
+ EXPECT_NEAR(a2.y(), ltr.getBasisVectorA().y(), 1e-12);
+ EXPECT_NEAR(a2.z(), ltr.getBasisVectorA().z(), 1e-12);
+ EXPECT_NEAR(-a1.x(), ltr.getBasisVectorB().x(), 1e-12);
+ EXPECT_NEAR(-a1.y(), ltr.getBasisVectorB().y(), 1e-12);
+ EXPECT_NEAR(-a1.z(), ltr.getBasisVectorB().z(), 1e-12);
+ EXPECT_EQ(a3, ltr.getBasisVectorC());
+}
+
+
// REAL = real/physical
// tests the nearest REAL LATTICE point to a given REAL SPACE vector
TEST_F(LatticeTest, NearestRealLatticeVectorCoordinatesTest)
@@ -133,39 +156,89 @@ TEST_F(LatticeTest, reciprocalLatticeVectorsWithinRadiusTest)
EXPECT_EQ(vectors_expected, l1.reciprocalLatticeVectorsWithinRadius(vector_in, M_TWOPI));
- // !!!!!!!!!!!!!!!!!!!!!FAILED TEST!!!!!!!!!DEBUG NEEDED!!!!!!!!!!!!
+ // FIXME !FAILED TEST! reciprocalLatticeVectorsWithinRadius()
//EXPECT_EQ(vectors_expected, l1.reciprocalLatticeVectorsWithinRadius(vector_in, M_TWOPI-0.1));
- // Should expect both vectors to be present whereas only 1 is present
+ // Should expect both vectors expected_1 and expected _2 to be present whereas only
+ // one of them i.e. expected_2 is present
}
// tests FCC lattice creation
TEST_F(LatticeTest, FCCLatticeTest)
{
- kvector_t fcc1(0,0.5,0.5), fcc2(0.5,0,0.5), fcc3(0.5,0.5,0);
-
// creates FCC lattice onto a new Lattice instance l1
Lattice l1 = Lattice::createFCCLattice(1);
+ kvector_t fcc1(0,0.5,0.5), fcc2(0.5,0,0.5), fcc3(0.5,0.5,0);
+
EXPECT_EQ(fcc1, l1.getBasisVectorA());
EXPECT_EQ(fcc2, l1.getBasisVectorB());
EXPECT_EQ(fcc3, l1.getBasisVectorC());
}
-/*
+
// tests trigonal lattice creation
TEST_F(LatticeTest, TrigonalLatticeTest)
{
- kvector_t tri1(1,0,0), tri2(-0.5,0,0), tri3(0,0,4);
-
- // creates trigonal lattice onto a new Lattice instance l1
Lattice l1 = Lattice::createTrigonalLattice(1,4);
+ kvector_t tri1(1, 0.0, 0.0);
+ kvector_t tri2(-1/2.0, std::sqrt(3.0)*1/2.0, 0);
+ kvector_t tri3(0.0, 0.0, 4);
+
EXPECT_EQ(tri1, l1.getBasisVectorA());
EXPECT_EQ(tri2, l1.getBasisVectorB());
EXPECT_EQ(tri3, l1.getBasisVectorC());
}
-*/
+// tests whether basis and reciprocal vectors are returned correctly when the basis
+// vectors are manually changed using the setVectorValue method
+TEST_F(LatticeTest, onChangeTest)
+{
+ kvector_t a1(1,0,0), a2(0,1,0), a3(0,0,1);
+ Lattice l1(a1, a2, a3);
+
+ kvector_t b1, b2, b3, m_ra, m_rb, m_rc;
+
+ // computing expected reciprocal lattice vectors
+ kvector_t a23 = a2.cross(a3);
+ kvector_t a31 = a3.cross(a1);
+ kvector_t a12 = a1.cross(a2);
+ m_ra = M_TWOPI/a1.dot(a23)*a23;
+ m_rb = M_TWOPI/a2.dot(a31)*a31;
+ m_rc = M_TWOPI/a3.dot(a12)*a12;
+
+ //l1.initialize();
+ l1.getReciprocalLatticeBasis(b1, b2, b3);
+ EXPECT_EQ(m_ra, b1);
+ EXPECT_EQ(m_rb, b2);
+ EXPECT_EQ(m_rc, b3);
+
+ // The new changed lattice vectors
+ kvector_t c1(2,0,0), c2(0,2,0), c3(0,0,2);
+
+ l1.setVectorValue(BornAgain::BasisVector_A, c1);
+ l1.setVectorValue(BornAgain::BasisVector_B, c2);
+ l1.setVectorValue(BornAgain::BasisVector_C, c3);
+ EXPECT_EQ(c1, l1.getBasisVectorA());
+ EXPECT_EQ(c2, l1.getBasisVectorB());
+ EXPECT_EQ(c3, l1.getBasisVectorC());
+
+ kvector_t d1, d2, d3, mc_ra, mc_rb, mc_rc;
+
+ // computing the expected changed reciprocal lattice vectors
+ kvector_t c23 = c2.cross(c3);
+ kvector_t c31 = c3.cross(c1);
+ kvector_t c12 = c1.cross(c2);
+ mc_ra = M_TWOPI/c1.dot(c23)*c23;
+ mc_rb = M_TWOPI/c2.dot(c31)*c31;
+ mc_rc = M_TWOPI/c3.dot(c12)*c12;
+
+ l1.getReciprocalLatticeBasis(d1, d2, d3);
+ EXPECT_EQ(mc_ra, d1);
+ EXPECT_EQ(mc_rb, d2);
+ EXPECT_EQ(mc_rc, d3);
+}
+
#endif // LATTICETEST_H
--
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