From 8d1ae82efcb7c8095344379ff60add5175df6053 Mon Sep 17 00:00:00 2001
From: Michael Wedel <michael.wedel@esss.se>
Date: Tue, 27 Oct 2015 17:20:51 +0100
Subject: [PATCH] Refs #14121. PointGroup::CrystalSystem is strongly typed enum
---
.../src/Functions/PawleyFunction.cpp | 28 +--
.../test/Functions/PawleyFunctionTest.h | 51 +++--
.../inc/MantidGeometry/Crystal/PointGroup.h | 2 +-
Framework/Geometry/src/Crystal/PointGroup.cpp | 40 ++--
.../src/Crystal/PointGroupFactory.cpp | 2 +-
.../Geometry/test/PointGroupFactoryTest.h | 4 +-
Framework/Geometry/test/PointGroupTest.h | 185 +++++++++---------
.../geometry/src/Exports/PointGroup.cpp | 14 +-
.../SINQ/src/PoldiCreatePeaksFromCell.cpp | 12 +-
Framework/SINQ/src/PoldiFitPeaks2D.cpp | 4 +-
.../SINQ/test/PoldiCreatePeaksFromCellTest.h | 47 ++---
11 files changed, 205 insertions(+), 184 deletions(-)
diff --git a/Framework/CurveFitting/src/Functions/PawleyFunction.cpp b/Framework/CurveFitting/src/Functions/PawleyFunction.cpp
index 8d6cf217f93..d265aa9d56a 100644
--- a/Framework/CurveFitting/src/Functions/PawleyFunction.cpp
+++ b/Framework/CurveFitting/src/Functions/PawleyFunction.cpp
@@ -28,7 +28,7 @@ using namespace Kernel;
/// Constructor
PawleyParameterFunction::PawleyParameterFunction()
- : ParamFunction(), m_crystalSystem(PointGroup::Triclinic),
+ : ParamFunction(), m_crystalSystem(PointGroup::CrystalSystem::Triclinic),
m_profileFunctionCenterParameterName() {}
/**
@@ -59,28 +59,28 @@ PointGroup::CrystalSystem PawleyParameterFunction::getCrystalSystem() const {
/// Returns a UnitCell object constructed from the function's parameters.
UnitCell PawleyParameterFunction::getUnitCellFromParameters() const {
switch (m_crystalSystem) {
- case PointGroup::Cubic: {
+ case PointGroup::CrystalSystem::Cubic: {
double a = getParameter("a");
double aErr = getError(0);
UnitCell uc(a, a, a);
uc.setError(aErr, aErr, aErr, 0.0, 0.0, 0.0);
return uc;
}
- case PointGroup::Tetragonal: {
+ case PointGroup::CrystalSystem::Tetragonal: {
double a = getParameter("a");
double aErr = getError(0);
UnitCell uc(a, a, getParameter("c"));
uc.setError(aErr, aErr, getError(1), 0.0, 0.0, 0.0);
return uc;
}
- case PointGroup::Hexagonal: {
+ case PointGroup::CrystalSystem::Hexagonal: {
double a = getParameter("a");
double aErr = getError(0);
UnitCell uc(a, a, getParameter("c"), 90, 90, 120);
uc.setError(aErr, aErr, getError(1), 0.0, 0.0, 0.0);
return uc;
}
- case PointGroup::Trigonal: {
+ case PointGroup::CrystalSystem::Trigonal: {
double a = getParameter("a");
double alpha = getParameter("Alpha");
double aErr = getError(0);
@@ -89,18 +89,18 @@ UnitCell PawleyParameterFunction::getUnitCellFromParameters() const {
uc.setError(aErr, aErr, aErr, alphaErr, alphaErr, alphaErr);
return uc;
}
- case PointGroup::Orthorhombic: {
+ case PointGroup::CrystalSystem::Orthorhombic: {
UnitCell uc(getParameter("a"), getParameter("b"), getParameter("c"));
uc.setError(getError(0), getError(1), getError(2), 0.0, 0.0, 0.0);
return uc;
}
- case PointGroup::Monoclinic: {
+ case PointGroup::CrystalSystem::Monoclinic: {
UnitCell uc(getParameter("a"), getParameter("b"), getParameter("c"), 90,
getParameter("Beta"), 90);
uc.setError(getError(0), getError(1), getError(2), 0.0, getError(3), 0.0);
return uc;
}
- case PointGroup::Triclinic: {
+ case PointGroup::CrystalSystem::Triclinic: {
UnitCell uc(getParameter("a"), getParameter("b"), getParameter("c"),
getParameter("Alpha"), getParameter("Beta"),
getParameter("Gamma"));
@@ -217,20 +217,20 @@ void PawleyParameterFunction::createCrystalSystemParameters(
clearAllParameters();
switch (crystalSystem) {
- case PointGroup::Cubic:
+ case PointGroup::CrystalSystem::Cubic:
declareParameter("a", 1.0);
addLengthConstraint("a");
break;
- case PointGroup::Hexagonal:
- case PointGroup::Tetragonal:
+ case PointGroup::CrystalSystem::Hexagonal:
+ case PointGroup::CrystalSystem::Tetragonal:
declareParameter("a", 1.0);
declareParameter("c", 1.0);
addLengthConstraint("a");
addLengthConstraint("c");
break;
- case PointGroup::Orthorhombic:
+ case PointGroup::CrystalSystem::Orthorhombic:
declareParameter("a", 1.0);
declareParameter("b", 1.0);
declareParameter("c", 1.0);
@@ -239,7 +239,7 @@ void PawleyParameterFunction::createCrystalSystemParameters(
addLengthConstraint("c");
break;
- case PointGroup::Monoclinic:
+ case PointGroup::CrystalSystem::Monoclinic:
declareParameter("a", 1.0);
declareParameter("b", 1.0);
declareParameter("c", 1.0);
@@ -251,7 +251,7 @@ void PawleyParameterFunction::createCrystalSystemParameters(
addAngleConstraint("Beta");
break;
- case PointGroup::Trigonal:
+ case PointGroup::CrystalSystem::Trigonal:
declareParameter("a", 1.0);
declareParameter("Alpha", 90.0);
addLengthConstraint("a");
diff --git a/Framework/CurveFitting/test/Functions/PawleyFunctionTest.h b/Framework/CurveFitting/test/Functions/PawleyFunctionTest.h
index f746d52c86d..2c6b1f8a1c9 100644
--- a/Framework/CurveFitting/test/Functions/PawleyFunctionTest.h
+++ b/Framework/CurveFitting/test/Functions/PawleyFunctionTest.h
@@ -31,66 +31,81 @@ public:
// Cubic, check case insensitivity
TS_ASSERT_THROWS_NOTHING(fn.setAttributeValue("CrystalSystem", "cubic"));
- TS_ASSERT_EQUALS(fn.getCrystalSystem(), PointGroup::Cubic);
+ TS_ASSERT_EQUALS(fn.getCrystalSystem(), PointGroup::CrystalSystem::Cubic);
TS_ASSERT_THROWS_NOTHING(fn.setAttributeValue("CrystalSystem", "Cubic"));
- TS_ASSERT_EQUALS(fn.getCrystalSystem(), PointGroup::Cubic);
+ TS_ASSERT_EQUALS(fn.getCrystalSystem(), PointGroup::CrystalSystem::Cubic);
TS_ASSERT_THROWS_NOTHING(fn.setAttributeValue("CrystalSystem", "CUBIC"));
- TS_ASSERT_EQUALS(fn.getCrystalSystem(), PointGroup::Cubic);
+ TS_ASSERT_EQUALS(fn.getCrystalSystem(), PointGroup::CrystalSystem::Cubic);
// Tetragonal
TS_ASSERT_THROWS_NOTHING(
fn.setAttributeValue("CrystalSystem", "tetragonal"));
- TS_ASSERT_EQUALS(fn.getCrystalSystem(), PointGroup::Tetragonal);
+ TS_ASSERT_EQUALS(fn.getCrystalSystem(),
+ PointGroup::CrystalSystem::Tetragonal);
TS_ASSERT_THROWS_NOTHING(
fn.setAttributeValue("CrystalSystem", "Tetragonal"));
- TS_ASSERT_EQUALS(fn.getCrystalSystem(), PointGroup::Tetragonal);
+ TS_ASSERT_EQUALS(fn.getCrystalSystem(),
+ PointGroup::CrystalSystem::Tetragonal);
TS_ASSERT_THROWS_NOTHING(
fn.setAttributeValue("CrystalSystem", "TETRAGONAL"));
- TS_ASSERT_EQUALS(fn.getCrystalSystem(), PointGroup::Tetragonal);
+ TS_ASSERT_EQUALS(fn.getCrystalSystem(),
+ PointGroup::CrystalSystem::Tetragonal);
// Hexagonal
TS_ASSERT_THROWS_NOTHING(
fn.setAttributeValue("CrystalSystem", "hexagonal"));
- TS_ASSERT_EQUALS(fn.getCrystalSystem(), PointGroup::Hexagonal);
+ TS_ASSERT_EQUALS(fn.getCrystalSystem(),
+ PointGroup::CrystalSystem::Hexagonal);
TS_ASSERT_THROWS_NOTHING(
fn.setAttributeValue("CrystalSystem", "Hexagonal"));
- TS_ASSERT_EQUALS(fn.getCrystalSystem(), PointGroup::Hexagonal);
+ TS_ASSERT_EQUALS(fn.getCrystalSystem(),
+ PointGroup::CrystalSystem::Hexagonal);
TS_ASSERT_THROWS_NOTHING(
fn.setAttributeValue("CrystalSystem", "HEXAGONAL"));
- TS_ASSERT_EQUALS(fn.getCrystalSystem(), PointGroup::Hexagonal);
+ TS_ASSERT_EQUALS(fn.getCrystalSystem(),
+ PointGroup::CrystalSystem::Hexagonal);
// Orthorhombic
TS_ASSERT_THROWS_NOTHING(
fn.setAttributeValue("CrystalSystem", "orthorhombic"));
- TS_ASSERT_EQUALS(fn.getCrystalSystem(), PointGroup::Orthorhombic);
+ TS_ASSERT_EQUALS(fn.getCrystalSystem(),
+ PointGroup::CrystalSystem::Orthorhombic);
TS_ASSERT_THROWS_NOTHING(
fn.setAttributeValue("CrystalSystem", "Orthorhombic"));
- TS_ASSERT_EQUALS(fn.getCrystalSystem(), PointGroup::Orthorhombic);
+ TS_ASSERT_EQUALS(fn.getCrystalSystem(),
+ PointGroup::CrystalSystem::Orthorhombic);
TS_ASSERT_THROWS_NOTHING(
fn.setAttributeValue("CrystalSystem", "ORTHORHOMBIC"));
- TS_ASSERT_EQUALS(fn.getCrystalSystem(), PointGroup::Orthorhombic);
+ TS_ASSERT_EQUALS(fn.getCrystalSystem(),
+ PointGroup::CrystalSystem::Orthorhombic);
// Monoclinic
TS_ASSERT_THROWS_NOTHING(
fn.setAttributeValue("CrystalSystem", "monoclinic"));
- TS_ASSERT_EQUALS(fn.getCrystalSystem(), PointGroup::Monoclinic);
+ TS_ASSERT_EQUALS(fn.getCrystalSystem(),
+ PointGroup::CrystalSystem::Monoclinic);
TS_ASSERT_THROWS_NOTHING(
fn.setAttributeValue("CrystalSystem", "Monoclinic"));
- TS_ASSERT_EQUALS(fn.getCrystalSystem(), PointGroup::Monoclinic);
+ TS_ASSERT_EQUALS(fn.getCrystalSystem(),
+ PointGroup::CrystalSystem::Monoclinic);
TS_ASSERT_THROWS_NOTHING(
fn.setAttributeValue("CrystalSystem", "MONOCLINIC"));
- TS_ASSERT_EQUALS(fn.getCrystalSystem(), PointGroup::Monoclinic);
+ TS_ASSERT_EQUALS(fn.getCrystalSystem(),
+ PointGroup::CrystalSystem::Monoclinic);
// Triclinic
TS_ASSERT_THROWS_NOTHING(
fn.setAttributeValue("CrystalSystem", "triclinic"));
- TS_ASSERT_EQUALS(fn.getCrystalSystem(), PointGroup::Triclinic);
+ TS_ASSERT_EQUALS(fn.getCrystalSystem(),
+ PointGroup::CrystalSystem::Triclinic);
TS_ASSERT_THROWS_NOTHING(
fn.setAttributeValue("CrystalSystem", "Triclinic"));
- TS_ASSERT_EQUALS(fn.getCrystalSystem(), PointGroup::Triclinic);
+ TS_ASSERT_EQUALS(fn.getCrystalSystem(),
+ PointGroup::CrystalSystem::Triclinic);
TS_ASSERT_THROWS_NOTHING(
fn.setAttributeValue("CrystalSystem", "TRICLINIC"));
- TS_ASSERT_EQUALS(fn.getCrystalSystem(), PointGroup::Triclinic);
+ TS_ASSERT_EQUALS(fn.getCrystalSystem(),
+ PointGroup::CrystalSystem::Triclinic);
// invalid string
TS_ASSERT_THROWS(fn.setAttributeValue("CrystalSystem", "invalid"),
diff --git a/Framework/Geometry/inc/MantidGeometry/Crystal/PointGroup.h b/Framework/Geometry/inc/MantidGeometry/Crystal/PointGroup.h
index 9c3bba0d673..b5211f17919 100644
--- a/Framework/Geometry/inc/MantidGeometry/Crystal/PointGroup.h
+++ b/Framework/Geometry/inc/MantidGeometry/Crystal/PointGroup.h
@@ -24,7 +24,7 @@ namespace Geometry {
*/
class MANTID_GEOMETRY_DLL PointGroup : public Group {
public:
- enum CrystalSystem {
+ enum class CrystalSystem {
Triclinic,
Monoclinic,
Orthorhombic,
diff --git a/Framework/Geometry/src/Crystal/PointGroup.cpp b/Framework/Geometry/src/Crystal/PointGroup.cpp
index 85ff7e7dee1..226d1aaba28 100644
--- a/Framework/Geometry/src/Crystal/PointGroup.cpp
+++ b/Framework/Geometry/src/Crystal/PointGroup.cpp
@@ -131,31 +131,31 @@ PointGroup::CrystalSystem PointGroup::getCrystalSystemFromGroup() const {
}
if (symbolMap["3"].size() == 4) {
- return Cubic;
+ return CrystalSystem::Cubic;
}
if (symbolMap["6"].size() == 1 || symbolMap["-6"].size() == 1) {
- return Hexagonal;
+ return CrystalSystem::Hexagonal;
}
if (symbolMap["3"].size() == 1) {
- return Trigonal;
+ return CrystalSystem::Trigonal;
}
if (symbolMap["4"].size() == 1 || symbolMap["-4"].size() == 1) {
- return Tetragonal;
+ return CrystalSystem::Tetragonal;
}
if (symbolMap["2"].size() == 3 ||
(symbolMap["2"].size() == 1 && symbolMap["m"].size() == 2)) {
- return Orthorhombic;
+ return CrystalSystem::Orthorhombic;
}
if (symbolMap["2"].size() == 1 || symbolMap["m"].size() == 1) {
- return Monoclinic;
+ return CrystalSystem::Monoclinic;
}
- return Triclinic;
+ return CrystalSystem::Triclinic;
}
/** @return a vector with all possible PointGroup objects */
@@ -186,17 +186,17 @@ PointGroupCrystalSystemMap getPointGroupsByCrystalSystem() {
std::string
getCrystalSystemAsString(const PointGroup::CrystalSystem &crystalSystem) {
switch (crystalSystem) {
- case PointGroup::Cubic:
+ case PointGroup::CrystalSystem::Cubic:
return "Cubic";
- case PointGroup::Tetragonal:
+ case PointGroup::CrystalSystem::Tetragonal:
return "Tetragonal";
- case PointGroup::Hexagonal:
+ case PointGroup::CrystalSystem::Hexagonal:
return "Hexagonal";
- case PointGroup::Trigonal:
+ case PointGroup::CrystalSystem::Trigonal:
return "Trigonal";
- case PointGroup::Orthorhombic:
+ case PointGroup::CrystalSystem::Orthorhombic:
return "Orthorhombic";
- case PointGroup::Monoclinic:
+ case PointGroup::CrystalSystem::Monoclinic:
return "Monoclinic";
default:
return "Triclinic";
@@ -208,19 +208,19 @@ getCrystalSystemFromString(const std::string &crystalSystem) {
std::string crystalSystemLC = boost::algorithm::to_lower_copy(crystalSystem);
if (crystalSystemLC == "cubic") {
- return PointGroup::Cubic;
+ return PointGroup::CrystalSystem::Cubic;
} else if (crystalSystemLC == "tetragonal") {
- return PointGroup::Tetragonal;
+ return PointGroup::CrystalSystem::Tetragonal;
} else if (crystalSystemLC == "hexagonal") {
- return PointGroup::Hexagonal;
+ return PointGroup::CrystalSystem::Hexagonal;
} else if (crystalSystemLC == "trigonal") {
- return PointGroup::Trigonal;
+ return PointGroup::CrystalSystem::Trigonal;
} else if (crystalSystemLC == "orthorhombic") {
- return PointGroup::Orthorhombic;
+ return PointGroup::CrystalSystem::Orthorhombic;
} else if (crystalSystemLC == "monoclinic") {
- return PointGroup::Monoclinic;
+ return PointGroup::CrystalSystem::Monoclinic;
} else if (crystalSystemLC == "triclinic") {
- return PointGroup::Triclinic;
+ return PointGroup::CrystalSystem::Triclinic;
} else {
throw std::invalid_argument("Not a valid crystal system: '" +
crystalSystem + "'.");
diff --git a/Framework/Geometry/src/Crystal/PointGroupFactory.cpp b/Framework/Geometry/src/Crystal/PointGroupFactory.cpp
index 908f84dde7d..e04b913c429 100644
--- a/Framework/Geometry/src/Crystal/PointGroupFactory.cpp
+++ b/Framework/Geometry/src/Crystal/PointGroupFactory.cpp
@@ -33,7 +33,7 @@ PointGroup_sptr PointGroupFactoryImpl::createPointGroupFromSpaceGroup(
PointGroup_sptr pointGroup = createPointGroup(pointGroupSymbol);
// If the crystal system is trigonal, we need to do more.
- if (pointGroup->crystalSystem() == PointGroup::Trigonal) {
+ if (pointGroup->crystalSystem() == PointGroup::CrystalSystem::Trigonal) {
throw std::invalid_argument(
"Trigonal space groups need to be processed differently.");
}
diff --git a/Framework/Geometry/test/PointGroupFactoryTest.h b/Framework/Geometry/test/PointGroupFactoryTest.h
index 0203852a6c2..90df30f3ca9 100644
--- a/Framework/Geometry/test/PointGroupFactoryTest.h
+++ b/Framework/Geometry/test/PointGroupFactoryTest.h
@@ -67,14 +67,14 @@ public:
void testGetAllPointGroupSymbolsCrystalSystems() {
std::vector<std::string> cubic =
PointGroupFactory::Instance().getPointGroupSymbols(
- PointGroup::Monoclinic);
+ PointGroup::CrystalSystem::Monoclinic);
TS_ASSERT_DIFFERS(findString(cubic, "monoclinicA"), cubic.end());
TS_ASSERT_DIFFERS(findString(cubic, "monoclinicB"), cubic.end());
std::vector<std::string> triclinic =
PointGroupFactory::Instance().getPointGroupSymbols(
- PointGroup::Triclinic);
+ PointGroup::CrystalSystem::Triclinic);
TS_ASSERT_DIFFERS(findString(triclinic, "triclinic"), triclinic.end());
}
diff --git a/Framework/Geometry/test/PointGroupTest.h b/Framework/Geometry/test/PointGroupTest.h
index 406a4508cbe..582319dae0d 100644
--- a/Framework/Geometry/test/PointGroupTest.h
+++ b/Framework/Geometry/test/PointGroupTest.h
@@ -230,58 +230,58 @@ public:
void testCrystalSystems() {
std::map<std::string, PointGroup::CrystalSystem> crystalSystemsMap;
- crystalSystemsMap["1"] = PointGroup::Triclinic;
- crystalSystemsMap["-1"] = PointGroup::Triclinic;
-
- crystalSystemsMap["2"] = PointGroup::Monoclinic;
- crystalSystemsMap["m"] = PointGroup::Monoclinic;
- crystalSystemsMap["2/m"] = PointGroup::Monoclinic;
- crystalSystemsMap["112/m"] = PointGroup::Monoclinic;
-
- crystalSystemsMap["222"] = PointGroup::Orthorhombic;
- crystalSystemsMap["mm2"] = PointGroup::Orthorhombic;
- crystalSystemsMap["mmm"] = PointGroup::Orthorhombic;
-
- crystalSystemsMap["4"] = PointGroup::Tetragonal;
- crystalSystemsMap["-4"] = PointGroup::Tetragonal;
- crystalSystemsMap["4/m"] = PointGroup::Tetragonal;
- crystalSystemsMap["422"] = PointGroup::Tetragonal;
- crystalSystemsMap["4mm"] = PointGroup::Tetragonal;
- crystalSystemsMap["-42m"] = PointGroup::Tetragonal;
- crystalSystemsMap["-4m2"] = PointGroup::Tetragonal;
- crystalSystemsMap["4/mmm"] = PointGroup::Tetragonal;
-
- crystalSystemsMap["3"] = PointGroup::Trigonal;
- crystalSystemsMap["-3"] = PointGroup::Trigonal;
- crystalSystemsMap["321"] = PointGroup::Trigonal;
- crystalSystemsMap["32"] = PointGroup::Trigonal;
- crystalSystemsMap["312"] = PointGroup::Trigonal;
- crystalSystemsMap["3m1"] = PointGroup::Trigonal;
- crystalSystemsMap["3m"] = PointGroup::Trigonal;
- crystalSystemsMap["31m"] = PointGroup::Trigonal;
- crystalSystemsMap["-3m1"] = PointGroup::Trigonal;
- crystalSystemsMap["-3m"] = PointGroup::Trigonal;
- crystalSystemsMap["-31m"] = PointGroup::Trigonal;
- crystalSystemsMap["3 r"] = PointGroup::Trigonal;
- crystalSystemsMap["-3 r"] = PointGroup::Trigonal;
- crystalSystemsMap["32 r"] = PointGroup::Trigonal;
- crystalSystemsMap["3m r"] = PointGroup::Trigonal;
- crystalSystemsMap["-3m r"] = PointGroup::Trigonal;
-
- crystalSystemsMap["6"] = PointGroup::Hexagonal;
- crystalSystemsMap["-6"] = PointGroup::Hexagonal;
- crystalSystemsMap["6/m"] = PointGroup::Hexagonal;
- crystalSystemsMap["622"] = PointGroup::Hexagonal;
- crystalSystemsMap["6mm"] = PointGroup::Hexagonal;
- crystalSystemsMap["-62m"] = PointGroup::Hexagonal;
- crystalSystemsMap["-6m2"] = PointGroup::Hexagonal;
- crystalSystemsMap["6/mmm"] = PointGroup::Hexagonal;
-
- crystalSystemsMap["23"] = PointGroup::Cubic;
- crystalSystemsMap["m-3"] = PointGroup::Cubic;
- crystalSystemsMap["432"] = PointGroup::Cubic;
- crystalSystemsMap["-43m"] = PointGroup::Cubic;
- crystalSystemsMap["m-3m"] = PointGroup::Cubic;
+ crystalSystemsMap["1"] = PointGroup::CrystalSystem::Triclinic;
+ crystalSystemsMap["-1"] = PointGroup::CrystalSystem::Triclinic;
+
+ crystalSystemsMap["2"] = PointGroup::CrystalSystem::Monoclinic;
+ crystalSystemsMap["m"] = PointGroup::CrystalSystem::Monoclinic;
+ crystalSystemsMap["2/m"] = PointGroup::CrystalSystem::Monoclinic;
+ crystalSystemsMap["112/m"] = PointGroup::CrystalSystem::Monoclinic;
+
+ crystalSystemsMap["222"] = PointGroup::CrystalSystem::Orthorhombic;
+ crystalSystemsMap["mm2"] = PointGroup::CrystalSystem::Orthorhombic;
+ crystalSystemsMap["mmm"] = PointGroup::CrystalSystem::Orthorhombic;
+
+ crystalSystemsMap["4"] = PointGroup::CrystalSystem::Tetragonal;
+ crystalSystemsMap["-4"] = PointGroup::CrystalSystem::Tetragonal;
+ crystalSystemsMap["4/m"] = PointGroup::CrystalSystem::Tetragonal;
+ crystalSystemsMap["422"] = PointGroup::CrystalSystem::Tetragonal;
+ crystalSystemsMap["4mm"] = PointGroup::CrystalSystem::Tetragonal;
+ crystalSystemsMap["-42m"] = PointGroup::CrystalSystem::Tetragonal;
+ crystalSystemsMap["-4m2"] = PointGroup::CrystalSystem::Tetragonal;
+ crystalSystemsMap["4/mmm"] = PointGroup::CrystalSystem::Tetragonal;
+
+ crystalSystemsMap["3"] = PointGroup::CrystalSystem::Trigonal;
+ crystalSystemsMap["-3"] = PointGroup::CrystalSystem::Trigonal;
+ crystalSystemsMap["321"] = PointGroup::CrystalSystem::Trigonal;
+ crystalSystemsMap["32"] = PointGroup::CrystalSystem::Trigonal;
+ crystalSystemsMap["312"] = PointGroup::CrystalSystem::Trigonal;
+ crystalSystemsMap["3m1"] = PointGroup::CrystalSystem::Trigonal;
+ crystalSystemsMap["3m"] = PointGroup::CrystalSystem::Trigonal;
+ crystalSystemsMap["31m"] = PointGroup::CrystalSystem::Trigonal;
+ crystalSystemsMap["-3m1"] = PointGroup::CrystalSystem::Trigonal;
+ crystalSystemsMap["-3m"] = PointGroup::CrystalSystem::Trigonal;
+ crystalSystemsMap["-31m"] = PointGroup::CrystalSystem::Trigonal;
+ crystalSystemsMap["3 r"] = PointGroup::CrystalSystem::Trigonal;
+ crystalSystemsMap["-3 r"] = PointGroup::CrystalSystem::Trigonal;
+ crystalSystemsMap["32 r"] = PointGroup::CrystalSystem::Trigonal;
+ crystalSystemsMap["3m r"] = PointGroup::CrystalSystem::Trigonal;
+ crystalSystemsMap["-3m r"] = PointGroup::CrystalSystem::Trigonal;
+
+ crystalSystemsMap["6"] = PointGroup::CrystalSystem::Hexagonal;
+ crystalSystemsMap["-6"] = PointGroup::CrystalSystem::Hexagonal;
+ crystalSystemsMap["6/m"] = PointGroup::CrystalSystem::Hexagonal;
+ crystalSystemsMap["622"] = PointGroup::CrystalSystem::Hexagonal;
+ crystalSystemsMap["6mm"] = PointGroup::CrystalSystem::Hexagonal;
+ crystalSystemsMap["-62m"] = PointGroup::CrystalSystem::Hexagonal;
+ crystalSystemsMap["-6m2"] = PointGroup::CrystalSystem::Hexagonal;
+ crystalSystemsMap["6/mmm"] = PointGroup::CrystalSystem::Hexagonal;
+
+ crystalSystemsMap["23"] = PointGroup::CrystalSystem::Cubic;
+ crystalSystemsMap["m-3"] = PointGroup::CrystalSystem::Cubic;
+ crystalSystemsMap["432"] = PointGroup::CrystalSystem::Cubic;
+ crystalSystemsMap["-43m"] = PointGroup::CrystalSystem::Cubic;
+ crystalSystemsMap["m-3m"] = PointGroup::CrystalSystem::Cubic;
std::vector<PointGroup_sptr> pointgroups = getAllPointGroups();
@@ -299,17 +299,18 @@ public:
TS_ASSERT_EQUALS(pointgroups.size(), pgMap.size());
- TS_ASSERT_EQUALS(pgMap.count(PointGroup::Triclinic), 2);
+ TS_ASSERT_EQUALS(pgMap.count(PointGroup::CrystalSystem::Triclinic), 2);
// 2/m with axis b and c, so one more
- TS_ASSERT_EQUALS(pgMap.count(PointGroup::Monoclinic), 3 + 1);
- TS_ASSERT_EQUALS(pgMap.count(PointGroup::Orthorhombic), 3);
- TS_ASSERT_EQUALS(pgMap.count(PointGroup::Tetragonal), 8);
+ TS_ASSERT_EQUALS(pgMap.count(PointGroup::CrystalSystem::Monoclinic), 3 + 1);
+ TS_ASSERT_EQUALS(pgMap.count(PointGroup::CrystalSystem::Orthorhombic), 3);
+ TS_ASSERT_EQUALS(pgMap.count(PointGroup::CrystalSystem::Tetragonal), 8);
// 5 with rhombohedral axes and 8 with hexagonal and 3 for defaults
- TS_ASSERT_EQUALS(pgMap.count(PointGroup::Trigonal), 5 + 8 + 3);
- TS_ASSERT_EQUALS(pgMap.count(PointGroup::Hexagonal), 8);
- TS_ASSERT_EQUALS(pgMap.count(PointGroup::Cubic), 5);
+ TS_ASSERT_EQUALS(pgMap.count(PointGroup::CrystalSystem::Trigonal),
+ 5 + 8 + 3);
+ TS_ASSERT_EQUALS(pgMap.count(PointGroup::CrystalSystem::Hexagonal), 8);
+ TS_ASSERT_EQUALS(pgMap.count(PointGroup::CrystalSystem::Cubic), 5);
}
void testPerformance() {
@@ -318,48 +319,52 @@ public:
}
void testCrystalSystemNames() {
- TS_ASSERT_EQUALS(getCrystalSystemFromString("Cubic"), PointGroup::Cubic);
- TS_ASSERT_EQUALS(getCrystalSystemFromString("cubic"), PointGroup::Cubic);
- TS_ASSERT_EQUALS(getCrystalSystemFromString("CUBIC"), PointGroup::Cubic);
- TS_ASSERT_EQUALS(getCrystalSystemFromString("CuBiC"), PointGroup::Cubic);
+ TS_ASSERT_EQUALS(getCrystalSystemFromString("Cubic"),
+ PointGroup::CrystalSystem::Cubic);
+ TS_ASSERT_EQUALS(getCrystalSystemFromString("cubic"),
+ PointGroup::CrystalSystem::Cubic);
+ TS_ASSERT_EQUALS(getCrystalSystemFromString("CUBIC"),
+ PointGroup::CrystalSystem::Cubic);
+ TS_ASSERT_EQUALS(getCrystalSystemFromString("CuBiC"),
+ PointGroup::CrystalSystem::Cubic);
TS_ASSERT_EQUALS(getCrystalSystemFromString("Tetragonal"),
- PointGroup::Tetragonal);
+ PointGroup::CrystalSystem::Tetragonal);
TS_ASSERT_EQUALS(getCrystalSystemFromString("Hexagonal"),
- PointGroup::Hexagonal);
+ PointGroup::CrystalSystem::Hexagonal);
TS_ASSERT_EQUALS(getCrystalSystemFromString("Trigonal"),
- PointGroup::Trigonal);
+ PointGroup::CrystalSystem::Trigonal);
TS_ASSERT_EQUALS(getCrystalSystemFromString("Orthorhombic"),
- PointGroup::Orthorhombic);
+ PointGroup::CrystalSystem::Orthorhombic);
TS_ASSERT_EQUALS(getCrystalSystemFromString("Monoclinic"),
- PointGroup::Monoclinic);
+ PointGroup::CrystalSystem::Monoclinic);
TS_ASSERT_EQUALS(getCrystalSystemFromString("Triclinic"),
- PointGroup::Triclinic);
+ PointGroup::CrystalSystem::Triclinic);
TS_ASSERT_THROWS(getCrystalSystemFromString("DoesNotExist"),
std::invalid_argument);
- TS_ASSERT_EQUALS(
- getCrystalSystemFromString(getCrystalSystemAsString(PointGroup::Cubic)),
- PointGroup::Cubic);
- TS_ASSERT_EQUALS(getCrystalSystemFromString(
- getCrystalSystemAsString(PointGroup::Tetragonal)),
- PointGroup::Tetragonal);
- TS_ASSERT_EQUALS(getCrystalSystemFromString(
- getCrystalSystemAsString(PointGroup::Hexagonal)),
- PointGroup::Hexagonal);
- TS_ASSERT_EQUALS(getCrystalSystemFromString(
- getCrystalSystemAsString(PointGroup::Trigonal)),
- PointGroup::Trigonal);
- TS_ASSERT_EQUALS(getCrystalSystemFromString(
- getCrystalSystemAsString(PointGroup::Orthorhombic)),
- PointGroup::Orthorhombic);
- TS_ASSERT_EQUALS(getCrystalSystemFromString(
- getCrystalSystemAsString(PointGroup::Monoclinic)),
- PointGroup::Monoclinic);
- TS_ASSERT_EQUALS(getCrystalSystemFromString(
- getCrystalSystemAsString(PointGroup::Triclinic)),
- PointGroup::Triclinic);
+ TS_ASSERT_EQUALS(getCrystalSystemFromString(getCrystalSystemAsString(
+ PointGroup::CrystalSystem::Cubic)),
+ PointGroup::CrystalSystem::Cubic);
+ TS_ASSERT_EQUALS(getCrystalSystemFromString(getCrystalSystemAsString(
+ PointGroup::CrystalSystem::Tetragonal)),
+ PointGroup::CrystalSystem::Tetragonal);
+ TS_ASSERT_EQUALS(getCrystalSystemFromString(getCrystalSystemAsString(
+ PointGroup::CrystalSystem::Hexagonal)),
+ PointGroup::CrystalSystem::Hexagonal);
+ TS_ASSERT_EQUALS(getCrystalSystemFromString(getCrystalSystemAsString(
+ PointGroup::CrystalSystem::Trigonal)),
+ PointGroup::CrystalSystem::Trigonal);
+ TS_ASSERT_EQUALS(getCrystalSystemFromString(getCrystalSystemAsString(
+ PointGroup::CrystalSystem::Orthorhombic)),
+ PointGroup::CrystalSystem::Orthorhombic);
+ TS_ASSERT_EQUALS(getCrystalSystemFromString(getCrystalSystemAsString(
+ PointGroup::CrystalSystem::Monoclinic)),
+ PointGroup::CrystalSystem::Monoclinic);
+ TS_ASSERT_EQUALS(getCrystalSystemFromString(getCrystalSystemAsString(
+ PointGroup::CrystalSystem::Triclinic)),
+ PointGroup::CrystalSystem::Triclinic);
}
private:
diff --git a/Framework/PythonInterface/mantid/geometry/src/Exports/PointGroup.cpp b/Framework/PythonInterface/mantid/geometry/src/Exports/PointGroup.cpp
index 612397d3524..8256a44d7be 100644
--- a/Framework/PythonInterface/mantid/geometry/src/Exports/PointGroup.cpp
+++ b/Framework/PythonInterface/mantid/geometry/src/Exports/PointGroup.cpp
@@ -46,13 +46,13 @@ void export_PointGroup() {
class_<PointGroup, boost::noncopyable>("PointGroup", no_init);
enum_<PointGroup::CrystalSystem>("CrystalSystem")
- .value("Triclinic", PointGroup::Triclinic)
- .value("Monoclinic", PointGroup::Monoclinic)
- .value("Orthorhombic", PointGroup::Orthorhombic)
- .value("Tetragonal", PointGroup::Tetragonal)
- .value("Hexagonal", PointGroup::Hexagonal)
- .value("Trigonal", PointGroup::Trigonal)
- .value("Cubic", PointGroup::Cubic);
+ .value("Triclinic", PointGroup::CrystalSystem::Triclinic)
+ .value("Monoclinic", PointGroup::CrystalSystem::Monoclinic)
+ .value("Orthorhombic", PointGroup::CrystalSystem::Orthorhombic)
+ .value("Tetragonal", PointGroup::CrystalSystem::Tetragonal)
+ .value("Hexagonal", PointGroup::CrystalSystem::Hexagonal)
+ .value("Trigonal", PointGroup::CrystalSystem::Trigonal)
+ .value("Cubic", PointGroup::CrystalSystem::Cubic);
class_<PointGroup, boost::noncopyable, bases<Group>>("PointGroup", no_init)
.def("getName", &PointGroup::getName, arg("self"))
diff --git a/Framework/SINQ/src/PoldiCreatePeaksFromCell.cpp b/Framework/SINQ/src/PoldiCreatePeaksFromCell.cpp
index 94b33827752..357bed4bdde 100644
--- a/Framework/SINQ/src/PoldiCreatePeaksFromCell.cpp
+++ b/Framework/SINQ/src/PoldiCreatePeaksFromCell.cpp
@@ -139,22 +139,22 @@ UnitCell PoldiCreatePeaksFromCell::getConstrainedUnitCell(
const UnitCell &unitCell, const PointGroup::CrystalSystem &crystalSystem,
const Group::CoordinateSystem &coordinateSystem) const {
switch (crystalSystem) {
- case PointGroup::Cubic:
+ case PointGroup::CrystalSystem::Cubic:
return UnitCell(unitCell.a(), unitCell.a(), unitCell.a());
- case PointGroup::Tetragonal:
+ case PointGroup::CrystalSystem::Tetragonal:
return UnitCell(unitCell.a(), unitCell.a(), unitCell.c());
- case PointGroup::Orthorhombic:
+ case PointGroup::CrystalSystem::Orthorhombic:
return UnitCell(unitCell.a(), unitCell.b(), unitCell.c());
- case PointGroup::Monoclinic:
+ case PointGroup::CrystalSystem::Monoclinic:
return UnitCell(unitCell.a(), unitCell.b(), unitCell.c(), 90.0,
unitCell.beta(), 90.0);
- case PointGroup::Trigonal:
+ case PointGroup::CrystalSystem::Trigonal:
if (coordinateSystem == Group::Orthogonal) {
return UnitCell(unitCell.a(), unitCell.a(), unitCell.a(),
unitCell.alpha(), unitCell.alpha(), unitCell.alpha());
}
// fall through to hexagonal.
- case PointGroup::Hexagonal:
+ case PointGroup::CrystalSystem::Hexagonal:
return UnitCell(unitCell.a(), unitCell.a(), unitCell.c(), 90.0, 90.0,
120.0);
default:
diff --git a/Framework/SINQ/src/PoldiFitPeaks2D.cpp b/Framework/SINQ/src/PoldiFitPeaks2D.cpp
index dc9755d28fb..a2a1ed2ba2e 100644
--- a/Framework/SINQ/src/PoldiFitPeaks2D.cpp
+++ b/Framework/SINQ/src/PoldiFitPeaks2D.cpp
@@ -593,10 +593,10 @@ std::string PoldiFitPeaks2D::getCrystalSystemFromPointGroup(
PointGroup::CrystalSystem crystalSystem = pointGroup->crystalSystem();
- if (crystalSystem == PointGroup::Trigonal) {
+ if (crystalSystem == PointGroup::CrystalSystem::Trigonal) {
if (pointGroup->getCoordinateSystem() ==
Group::CoordinateSystem::Hexagonal) {
- return getCrystalSystemAsString(PointGroup::Hexagonal);
+ return getCrystalSystemAsString(PointGroup::CrystalSystem::Hexagonal);
}
}
diff --git a/Framework/SINQ/test/PoldiCreatePeaksFromCellTest.h b/Framework/SINQ/test/PoldiCreatePeaksFromCellTest.h
index 5bb7cd606b7..dff18bbb874 100644
--- a/Framework/SINQ/test/PoldiCreatePeaksFromCellTest.h
+++ b/Framework/SINQ/test/PoldiCreatePeaksFromCellTest.h
@@ -142,37 +142,38 @@ public:
UnitCell rawCell(2.0, 3.0, 4.0, 91.0, 92.0, 93.0);
checkUnitCellParameters(
- alg.getConstrainedUnitCell(rawCell, PointGroup::Cubic), 2.0, 2.0, 2.0,
- 90.0, 90.0, 90.0, "Cubic");
+ alg.getConstrainedUnitCell(rawCell, PointGroup::CrystalSystem::Cubic),
+ 2.0, 2.0, 2.0, 90.0, 90.0, 90.0, "Cubic");
- checkUnitCellParameters(
- alg.getConstrainedUnitCell(rawCell, PointGroup::Tetragonal), 2.0, 2.0,
- 4.0, 90.0, 90.0, 90.0, "Tetragonal");
+ checkUnitCellParameters(alg.getConstrainedUnitCell(
+ rawCell, PointGroup::CrystalSystem::Tetragonal),
+ 2.0, 2.0, 4.0, 90.0, 90.0, 90.0, "Tetragonal");
checkUnitCellParameters(
- alg.getConstrainedUnitCell(rawCell, PointGroup::Orthorhombic), 2.0, 3.0,
- 4.0, 90.0, 90.0, 90.0, "Orthorhombic");
+ alg.getConstrainedUnitCell(rawCell,
+ PointGroup::CrystalSystem::Orthorhombic),
+ 2.0, 3.0, 4.0, 90.0, 90.0, 90.0, "Orthorhombic");
- checkUnitCellParameters(
- alg.getConstrainedUnitCell(rawCell, PointGroup::Monoclinic), 2.0, 3.0,
- 4.0, 90.0, 92.0, 90.0, "Monoclinic");
+ checkUnitCellParameters(alg.getConstrainedUnitCell(
+ rawCell, PointGroup::CrystalSystem::Monoclinic),
+ 2.0, 3.0, 4.0, 90.0, 92.0, 90.0, "Monoclinic");
- checkUnitCellParameters(
- alg.getConstrainedUnitCell(rawCell, PointGroup::Triclinic), 2.0, 3.0,
- 4.0, 91.0, 92.0, 93.0, "Triclinic");
+ checkUnitCellParameters(alg.getConstrainedUnitCell(
+ rawCell, PointGroup::CrystalSystem::Triclinic),
+ 2.0, 3.0, 4.0, 91.0, 92.0, 93.0, "Triclinic");
- checkUnitCellParameters(
- alg.getConstrainedUnitCell(rawCell, PointGroup::Hexagonal), 2.0, 2.0,
- 4.0, 90.0, 90.0, 120.0, "Hexagonal");
+ checkUnitCellParameters(alg.getConstrainedUnitCell(
+ rawCell, PointGroup::CrystalSystem::Hexagonal),
+ 2.0, 2.0, 4.0, 90.0, 90.0, 120.0, "Hexagonal");
- checkUnitCellParameters(
- alg.getConstrainedUnitCell(rawCell, PointGroup::Trigonal), 2.0, 2.0,
- 2.0, 91.0, 91.0, 91.0, "Trigonal");
+ checkUnitCellParameters(alg.getConstrainedUnitCell(
+ rawCell, PointGroup::CrystalSystem::Trigonal),
+ 2.0, 2.0, 2.0, 91.0, 91.0, 91.0, "Trigonal");
- checkUnitCellParameters(alg.getConstrainedUnitCell(rawCell,
- PointGroup::Trigonal,
- Group::Hexagonal),
- 2.0, 2.0, 4.0, 90.0, 90.0, 120.0, "Trigonal");
+ checkUnitCellParameters(
+ alg.getConstrainedUnitCell(rawCell, PointGroup::CrystalSystem::Trigonal,
+ Group::Hexagonal),
+ 2.0, 2.0, 4.0, 90.0, 90.0, 120.0, "Trigonal");
}
private:
--
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