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RE 7244_MantidEV_misses_Monoclinic_C_for_TOPAZ_7424
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Updated tests and added test for the Monoclinic C case
for run TOPAZ 7424.

refs #7244
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@DennisMikkelson
DennisMikkelson committed Jun 6, 2013
1 parent 79ec229 commit f02a01d
Showing 1 changed file with 75 additions and 35 deletions.
110 changes: 75 additions & 35 deletions Code/Mantid/Framework/Geometry/test/ScalarUtilsTest.h
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Original file line number Diff line number Diff line change
Expand Up @@ -105,6 +105,20 @@ class ScalarUtilsTest : public CxxTest::TestSuite
return UB;
}


static Matrix<double> getTopaz7424UB() // monoclinic C, TOPAZ 7424
{
Matrix<double> UB(3,3,false);
V3D row_0( -0.04245285, -0.13219620, 0.23046029 );
V3D row_1( -0.00363704, -0.17688150, -0.02742737 );
V3D row_2( 0.20357264, -0.03033733, -0.02246710 );
UB.setRow( 0, row_0 );
UB.setRow( 1, row_1 );
UB.setRow( 2, row_2 );
return UB;
}


static Matrix<double> getTestNiggliUB() // triclinic P
{ // artifical example
Matrix<double> UB(3,3,false);
Expand Down Expand Up @@ -160,8 +174,8 @@ class ScalarUtilsTest : public CxxTest::TestSuite
void test_GetCellForForm()
{
size_t good_forms[] = { 1, 2, 9, 19, 10, 20, 27, 31 };
double errors[] = { 0.0074298, 0.0129461, 0.0042329, 0.0050197,
0.0057950, 0.0053089, 0.0050197, 0.0000000 };
double errors[] = { 0.0050198, 0.0095369, 0.0042328, 0.0050198,
0.0053090, 0.0053090, 0.0012747, 0.0000000 };

Matrix<double> UB = getSiliconNiggliUB(); // cubic case
for ( size_t i = 0; i < 8; i++ )
Expand Down Expand Up @@ -263,52 +277,78 @@ class ScalarUtilsTest : public CxxTest::TestSuite
}


void test_GetSignRelatedUBs()
void test_GetRelatedUBs()
{
double FeSi[4][9] = { { 0.220642, 0.021551, 0.019386,
-0.014454, -0.045777, 0.216631,
0.024937, -0.216371, -0.044267 },
{ -0.220642, -0.021551, 0.019386,
0.014454, 0.045777, 0.216631,
-0.024937, 0.216371, -0.044267 },
{ -0.220642, 0.021551, -0.019386,
0.014454, -0.045777, -0.216631,
-0.024937, -0.216371, 0.044267 },
{ 0.220642, -0.021551, -0.019386,
-0.014454, 0.045777, -0.216631,
0.024937, 0.216371, 0.044267 } };

double tolerance = 3;

double TOPAZ_7424_mats[6][9] = { { -0.042452, -0.132196, 0.230460,
-0.003637, -0.176881, -0.027427,
0.203573, -0.030337, -0.022467 },
{ 0.042452, 0.230460, -0.132196,
0.003637, -0.027427, -0.176881,
-0.203573, -0.022467, -0.030337 },
{ -0.132196, 0.230460, -0.042452,
-0.176881, -0.027427, -0.003637,
-0.030337, -0.022467, 0.203573 },
{ 0.132196, -0.042452, 0.230460,
0.176881, -0.003637, -0.027427,
0.030337, 0.203573, -0.022467 },
{ 0.230460, -0.042452, -0.132196,
-0.027427, -0.003637, -0.176881,
-0.022467, 0.203573, -0.030337 },
{ -0.230460, -0.132196, -0.042452,
0.027427, -0.176881, -0.003637,
0.022467, -0.030337, 0.203573 } };

double tolerance = 3; // tolerance on angles, in degrees
double factor = 1.05; // tolerance factor for equal sides

// Artificial triclinic case. No sides equal, no angles
// near 90 degrees, so only one cell
Matrix<double> Triclinic_UB = getTestNiggliUB();
std::vector< Matrix<double> > Triclinic_list;
Triclinic_list = ScalarUtils::GetRelatedUBs( Triclinic_UB, factor, tolerance );
TS_ASSERT_EQUALS( Triclinic_list.size(), 1 );

// Silicon UB. Three angles 60 degrees, none near 90. Three equal
// sides so only six permutations are possible, no reflections.
Matrix<double> silicon_UB = getSiliconNiggliUB();
std::vector< Matrix<double> > silicon_list;
silicon_list = ScalarUtils::GetSignRelatedUBs( silicon_UB, tolerance );
TS_ASSERT_EQUALS( silicon_list.size(), 1 );
// all angles 60 deg, only
// original matrix possible
silicon_list = ScalarUtils::GetRelatedUBs( silicon_UB, factor, tolerance );
TS_ASSERT_EQUALS( silicon_list.size(), 6 );



// Quartz UB. Two 90 degree angles and a=b<c. Thus two extra
// reflections are possible and for each of those two orderings
// are possible, so six related cells in all.
Matrix<double> quartz_UB = getQuartzNiggliUB();
std::vector< Matrix<double> > quartz_list;
quartz_list = ScalarUtils::GetSignRelatedUBs( quartz_UB, tolerance );
TS_ASSERT_EQUALS( quartz_list.size(), 3 );
// two angles 90 deg, two
// extra reflections possible

quartz_list = ScalarUtils::GetRelatedUBs( quartz_UB, factor, tolerance );
TS_ASSERT_EQUALS( quartz_list.size(), 6 );

// FeSi UB. Cubic P, so 24 related cells counting three extra
// reflections of pairs and 6 permutations of sides for
// each combination of reflections.
Matrix<double> FeSi_UB = getFeSiNiggliUB();
std::vector< Matrix<double> > FeSi_list;
FeSi_list = ScalarUtils::GetSignRelatedUBs( FeSi_UB, tolerance );
TS_ASSERT_EQUALS( FeSi_list.size(), 4 );
// three angles 90 deg, three
// extra reflections possible.
// Check all returned matrices
for ( size_t i = 0; i < FeSi_list.size(); i++ )
FeSi_list = ScalarUtils::GetRelatedUBs( FeSi_UB, factor, tolerance );
TS_ASSERT_EQUALS( FeSi_list.size(), 24 );

// No angles near 90 degrees, but three equal sides so only six
// permutations for related UBs.
Matrix<double> TOPAZ_7424_UB = getTopaz7424UB();
std::vector< Matrix<double> > TOPAZ_7424_list;
TOPAZ_7424_list = ScalarUtils::GetRelatedUBs( TOPAZ_7424_UB, factor, tolerance );
TS_ASSERT_EQUALS( TOPAZ_7424_list.size(), 6 );

// Check all of the related UBs that are returned in this case
for ( size_t i = 0; i < TOPAZ_7424_list.size(); i++ )
{
for ( size_t j = 0; j < 9; j++ )
{
std::vector<double> entry_list = FeSi_list[i].getVector();
TS_ASSERT_DELTA( entry_list[j], FeSi[i][j], 1.0e-4 );
std::vector<double> entry_list = TOPAZ_7424_list[i].getVector();
TS_ASSERT_DELTA( entry_list[j], TOPAZ_7424_mats[i][j], 1.0e-4 );
}
}
}

};
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