diff --git a/Framework/DataHandling/inc/MantidDataHandling/ReadMaterial.h b/Framework/DataHandling/inc/MantidDataHandling/ReadMaterial.h
index 4da6479689a84ca3e4f31840d32b7aee7109b9ca..08827662b66706980c7070665fb3228042d9eee2 100644
--- a/Framework/DataHandling/inc/MantidDataHandling/ReadMaterial.h
+++ b/Framework/DataHandling/inc/MantidDataHandling/ReadMaterial.h
@@ -34,16 +34,17 @@ public:
};
static ValidationErrors validateInputs(MaterialParameters params);
- void setMaterial(const std::string chemicalSymbol, const int atomicNumber,
- const int massNumber);
- void setNumberDensity(const double rho_m, const double rho,
- const double zParameter, const double unitCellVolume);
+ void setMaterialParameters(MaterialParameters params);
+ std::unique_ptr<Kernel::Material> buildMaterial();
void setScatteringInfo(double coherentXSection, double incoherentXSection,
double attenuationXSection, double scatteringXSection);
- std::unique_ptr<Kernel::Material> buildMaterial();
-
private:
Kernel::MaterialBuilder builder;
+ void setMaterial(const std::string chemicalSymbol, const int atomicNumber,
+ const int massNumber);
+ void setNumberDensity(const double rho_m, const double rho,
+ const double zParameter, const double unitCellVolume);
+
static bool isEmpty(const double toCheck);
};
} // namespace DataHandling
diff --git a/Framework/DataHandling/inc/MantidDataHandling/SetSampleMaterial.h b/Framework/DataHandling/inc/MantidDataHandling/SetSampleMaterial.h
index 0e702cdbb4d8786791e134b7fbb304861ea499be..bbb6c60b08a25d3b45e793699ffca75f0c7c6941 100644
--- a/Framework/DataHandling/inc/MantidDataHandling/SetSampleMaterial.h
+++ b/Framework/DataHandling/inc/MantidDataHandling/SetSampleMaterial.h
@@ -9,7 +9,7 @@
#include "MantidAPI/DistributedAlgorithm.h"
#include "MantidKernel/NeutronAtom.h"
-
+#include "MantidDataHandling/ReadMaterial.h"
namespace Mantid {
namespace DataHandling {
@@ -48,6 +48,8 @@ private:
/// Print out the list of information for the material
void fixNeutron(PhysicalConstants::NeutronAtom &neutron, double coh_xs,
double inc_xs, double abs_xs, double tot_xs);
+
+ ReadMaterial::MaterialParameters params;
};
} // namespace DataHandling
} // namespace Mantid
diff --git a/Framework/DataHandling/src/ReadMaterial.cpp b/Framework/DataHandling/src/ReadMaterial.cpp
index a7dd7d8bb4f6d6bb82b2e306c033a72d8d30062d..2b8e0652c7739af1d628497369fd337044502899 100644
--- a/Framework/DataHandling/src/ReadMaterial.cpp
+++ b/Framework/DataHandling/src/ReadMaterial.cpp
@@ -50,6 +50,11 @@ ValidationErrors ReadMaterial::validateInputs(const MaterialParameters params) {
return result;
}
+void ReadMaterial::setMaterialParameters(MaterialParameters params){
+ setMaterial(params.chemicalSymbol, params.atomicNumber, params.massNumber);
+ setNumberDensity(params.sampleMassDensity, params.sampleNumberDensity,params.zParameter,params.unitCellVolume);
+}
+
std::unique_ptr<Kernel::Material> ReadMaterial::buildMaterial() {
return std::make_unique<Kernel::Material>(builder.build());
}
diff --git a/Framework/DataHandling/src/SetSampleMaterial.cpp b/Framework/DataHandling/src/SetSampleMaterial.cpp
index b544cf7c3161253941fc37b2e1e1bf7aa80f7341..6633697e4ca93de6683afcd928b6d7781e563b08 100644
--- a/Framework/DataHandling/src/SetSampleMaterial.cpp
+++ b/Framework/DataHandling/src/SetSampleMaterial.cpp
@@ -8,7 +8,6 @@
#include "MantidAPI/ExperimentInfo.h"
#include "MantidAPI/Sample.h"
#include "MantidAPI/Workspace.h"
-#include "MantidDataHandling/ReadMaterial.h"
#include "MantidGeometry/Crystal/OrientedLattice.h"
#include "MantidKernel/Atom.h"
#include "MantidKernel/BoundedValidator.h"
@@ -109,18 +108,13 @@ void SetSampleMaterial::init() {
}
std::map<std::string, std::string> SetSampleMaterial::validateInputs() {
- ReadMaterial::MaterialParameters params = [this]() -> auto {
- ReadMaterial::MaterialParameters setMaterial;
- setMaterial.chemicalSymbol = getPropertyValue("ChemicalFormula");
- setMaterial.atomicNumber = getProperty("AtomicNumber");
- setMaterial.massNumber = getProperty("MassNumber");
- setMaterial.sampleNumberDensity = getProperty("SampleNumberDensity");
- setMaterial.zParameter = getProperty("ZParameter");
- setMaterial.unitCellVolume = getProperty("UnitCellVolume");
- setMaterial.sampleMassDensity = getProperty("SampleMassDensity");
- return setMaterial;
- }
- ();
+ params.chemicalSymbol = getPropertyValue("ChemicalFormula");
+ params.atomicNumber = getProperty("AtomicNumber");
+ params.massNumber = getProperty("MassNumber");
+ params.sampleNumberDensity = getProperty("SampleNumberDensity");
+ params.zParameter = getProperty("ZParameter");
+ params.unitCellVolume = getProperty("UnitCellVolume");
+ params.sampleMassDensity = getProperty("SampleMassDensity");
auto result = ReadMaterial::validateInputs(params);
return result;
@@ -164,13 +158,9 @@ void SetSampleMaterial::exec() {
ReadMaterial reader;
const std::string chemicalSymbol = getProperty("ChemicalFormula");
- reader.setMaterial(chemicalSymbol, getProperty("AtomicNumber"),
- getProperty("MassNumber"));
+ reader.setMaterialParameters(params);
double rho = getProperty("SampleNumberDensity"); // in atoms / Angstroms^3
- reader.setNumberDensity(getProperty("SampleMassDensity"), rho,
- getProperty("ZParameter"),
- getProperty("UnitCellVolume"));
// get the scattering information - this will override table values
reader.setScatteringInfo(
diff --git a/Framework/DataHandling/test/ReadMaterialTest.h b/Framework/DataHandling/test/ReadMaterialTest.h
index f48ea57b2d339cdb6c234e5b4e3b46c9dac72029..c4a6bdd12bb18e78fe634ff43c9fdb91d3177f35 100644
--- a/Framework/DataHandling/test/ReadMaterialTest.h
+++ b/Framework/DataHandling/test/ReadMaterialTest.h
@@ -19,7 +19,7 @@ public:
static void destroySuite(ReadMaterialTest *suite) { delete suite; }
void testSuccessfullValidateInputsFormula() {
- ReadMaterial::MaterialParameters params = [this]() -> auto {
+ const ReadMaterial::MaterialParameters params = [this]() -> auto {
ReadMaterial::MaterialParameters setMaterial;
setMaterial.chemicalSymbol = FORMULA;
setMaterial.atomicNumber = 0;
@@ -36,7 +36,7 @@ public:
}
void testSuccessfullValidateInputsAtomicNumber() {
- ReadMaterial::MaterialParameters params = [this]() -> auto {
+ const ReadMaterial::MaterialParameters params = [this]() -> auto {
ReadMaterial::MaterialParameters setMaterial;
setMaterial.chemicalSymbol = EMPTY;
setMaterial.atomicNumber = 1;
@@ -53,7 +53,7 @@ public:
}
void testFailureValidateInputsFormulaPlusAtomicNumber() {
- ReadMaterial::MaterialParameters params = [this]() -> auto {
+ const ReadMaterial::MaterialParameters params = [this]() -> auto {
ReadMaterial::MaterialParameters setMaterial;
setMaterial.chemicalSymbol = FORMULA;
setMaterial.atomicNumber = 1;
@@ -71,7 +71,7 @@ public:
}
void testFailureValidateInputsNoMaterial() {
- ReadMaterial::MaterialParameters params = [this]() -> auto {
+ const ReadMaterial::MaterialParameters params = [this]() -> auto {
ReadMaterial::MaterialParameters setMaterial;
setMaterial.chemicalSymbol = EMPTY;
setMaterial.atomicNumber = 0;
@@ -88,7 +88,7 @@ public:
}
void testSuccessfullValidateInputsSampleNumber() {
- ReadMaterial::MaterialParameters params = [this]() -> auto {
+ const ReadMaterial::MaterialParameters params = [this]() -> auto {
ReadMaterial::MaterialParameters setMaterial;
setMaterial.chemicalSymbol = EMPTY;
setMaterial.atomicNumber = 1;
@@ -105,7 +105,7 @@ public:
}
void testSuccessfullValidateInputsZParam() {
- ReadMaterial::MaterialParameters params = [this]() -> auto {
+ const ReadMaterial::MaterialParameters params = [this]() -> auto {
ReadMaterial::MaterialParameters setMaterial;
setMaterial.chemicalSymbol = EMPTY;
setMaterial.atomicNumber = 1;
@@ -122,7 +122,7 @@ public:
}
void testSuccessfullValidateInputsSampleMass() {
- ReadMaterial::MaterialParameters params = [this]() -> auto {
+ const ReadMaterial::MaterialParameters params = [this]() -> auto {
ReadMaterial::MaterialParameters setMaterial;
setMaterial.chemicalSymbol = EMPTY;
setMaterial.atomicNumber = 1;
@@ -139,7 +139,7 @@ public:
}
void testFailureValidateInputsSampleNumberAndZParam() {
- ReadMaterial::MaterialParameters params = [this]() -> auto {
+ const ReadMaterial::MaterialParameters params = [this]() -> auto {
ReadMaterial::MaterialParameters setMaterial;
setMaterial.chemicalSymbol = EMPTY;
setMaterial.atomicNumber = 1;
@@ -157,7 +157,7 @@ public:
}
void testFailureValidateInputsZParamWithSampleMass() {
- ReadMaterial::MaterialParameters params = [this]() -> auto {
+ const ReadMaterial::MaterialParameters params = [this]() -> auto {
ReadMaterial::MaterialParameters setMaterial;
setMaterial.chemicalSymbol = EMPTY;
setMaterial.atomicNumber = 1;
@@ -175,7 +175,7 @@ public:
}
void testFailureValidateInputsZParamWithoutUnitCell() {
- ReadMaterial::MaterialParameters params = [this]() -> auto {
+ const ReadMaterial::MaterialParameters params = [this]() -> auto {
ReadMaterial::MaterialParameters setMaterial;
setMaterial.chemicalSymbol = EMPTY;
setMaterial.atomicNumber = 1;
@@ -193,7 +193,7 @@ public:
}
void testFailureValidateInputsSampleNumWithSampleMass() {
- ReadMaterial::MaterialParameters params = [this]() -> auto {
+ const ReadMaterial::MaterialParameters params = [this]() -> auto {
ReadMaterial::MaterialParameters setMaterial;
setMaterial.chemicalSymbol = EMPTY;
setMaterial.atomicNumber = 1;
@@ -212,30 +212,75 @@ public:
}
void testMaterialIsCorrect() {
+ const ReadMaterial::MaterialParameters params = [this]() -> auto {
+ ReadMaterial::MaterialParameters setMaterial;
+ setMaterial.chemicalSymbol = FORMULA;
+ setMaterial.atomicNumber = 0;
+ setMaterial.massNumber = 0;
+ setMaterial.sampleNumberDensity = 1;
+ setMaterial.zParameter = EMPTY_DOUBLE_VAL;
+ setMaterial.unitCellVolume = EMPTY_DOUBLE_VAL;
+ setMaterial.sampleMassDensity = EMPTY_DOUBLE_VAL;
+ return setMaterial;
+ }
+ ();
ReadMaterial reader;
- reader.setMaterial(FORMULA, 0, 0);
- reader.setNumberDensity(EMPTY_DOUBLE_VAL, 1, EMPTY_DOUBLE_VAL,
- EMPTY_DOUBLE_VAL);
+ reader.setMaterialParameters(params);
reader.setScatteringInfo(1, 2, 3, 4);
auto material = reader.buildMaterial();
- compareMaterial(material, 1, 1, 2, 3, 4, FORMULA);
+ Kernel::MaterialBuilder builder;
+ builder.setFormula(FORMULA);
+ builder.setNumberDensity(1);
+ builder.setCoherentXSection(1);
+ builder.setIncoherentXSection(2);
+ builder.setAbsorptionXSection(3);
+ builder.setTotalScatterXSection(4);
+ auto check = builder.build();
+ compareMaterial(material, check);
}
void testGenerateScatteringInfo() {
+ const ReadMaterial::MaterialParameters params = [this]() -> auto {
+ ReadMaterial::MaterialParameters setMaterial;
+ setMaterial.chemicalSymbol = FORMULA;
+ setMaterial.atomicNumber = 0;
+ setMaterial.massNumber = 0;
+ setMaterial.sampleNumberDensity = 1;
+ setMaterial.zParameter = EMPTY_DOUBLE_VAL;
+ setMaterial.unitCellVolume = EMPTY_DOUBLE_VAL;
+ setMaterial.sampleMassDensity = EMPTY_DOUBLE_VAL;
+ return setMaterial;
+ }
+ ();
ReadMaterial reader;
- reader.setMaterial(FORMULA, 0, 0);
- reader.setNumberDensity(EMPTY_DOUBLE_VAL, 1, EMPTY_DOUBLE_VAL,
- EMPTY_DOUBLE_VAL);
+ reader.setMaterialParameters(params);
auto material = reader.buildMaterial();
- compareMaterial(material, 1, 0.0184000000, 5.0800000022, 5.0800000022,
- 5.1000000044, FORMULA);
+ Kernel::MaterialBuilder builder;
+ builder.setFormula(FORMULA);
+ builder.setNumberDensity(1);
+ builder.setCoherentXSection(0.0184000000);
+ builder.setIncoherentXSection(5.0800000022);
+ builder.setAbsorptionXSection(5.0800000022);
+ builder.setTotalScatterXSection(5.1000000044);
+ auto check = builder.build();
+ compareMaterial(material, check);
}
void testNoMaterialFailure() {
+ const ReadMaterial::MaterialParameters params = [this]() -> auto {
+ ReadMaterial::MaterialParameters setMaterial;
+ setMaterial.chemicalSymbol = EMPTY;
+ setMaterial.atomicNumber = 0;
+ setMaterial.massNumber = 0;
+ setMaterial.sampleNumberDensity = 1;
+ setMaterial.zParameter = EMPTY_DOUBLE_VAL;
+ setMaterial.unitCellVolume = EMPTY_DOUBLE_VAL;
+ setMaterial.sampleMassDensity = EMPTY_DOUBLE_VAL;
+ return setMaterial;
+ }
+ ();
ReadMaterial reader;
- reader.setMaterial(EMPTY, 0, 0);
- reader.setNumberDensity(EMPTY_DOUBLE_VAL, 1, EMPTY_DOUBLE_VAL,
- EMPTY_DOUBLE_VAL);
+ reader.setMaterialParameters(params);
reader.setScatteringInfo(EMPTY_DOUBLE_VAL, EMPTY_DOUBLE_VAL,
EMPTY_DOUBLE_VAL, EMPTY_DOUBLE_VAL);
TS_ASSERT_THROWS(reader.buildMaterial(), std::runtime_error);
@@ -245,25 +290,20 @@ private:
const double EMPTY_DOUBLE_VAL = 8.9884656743115785e+307;
const std::string EMPTY = "";
const std::string FORMULA = "V";
-
- void compareMaterial(std::unique_ptr<Material> &material,
- const double numberDensity,
- const double coherentXSection,
- const double incoherentXSection,
- const double absorbXSection, const double totalXSection,
- const std::string &formula) {
- std::vector<Material::FormulaUnit> checkFormula =
- Material::parseChemicalFormula(formula);
+ void compareMaterial(const std::unique_ptr<Material> &material,
+ const Material &check) {
+ std::vector<Material::FormulaUnit> checkFormula = check.chemicalFormula();
std::vector<Material::FormulaUnit> materialFormula =
material->chemicalFormula();
- TS_ASSERT_EQUALS(material->numberDensity(), numberDensity);
- TS_ASSERT_DELTA(material->cohScatterXSection(), coherentXSection,
- 0.00000001);
- TS_ASSERT_DELTA(material->incohScatterXSection(), incoherentXSection,
+ TS_ASSERT_EQUALS(material->numberDensity(), check.numberDensity());
+ TS_ASSERT_DELTA(material->cohScatterXSection(), check.cohScatterXSection(),
0.00000001);
- TS_ASSERT_DELTA(material->absorbXSection(), absorbXSection, 0.00000001);
- TS_ASSERT_DELTA(material->totalScatterXSection(), totalXSection,
+ TS_ASSERT_DELTA(material->incohScatterXSection(),
+ check.incohScatterXSection(), 0.00000001);
+ TS_ASSERT_DELTA(material->absorbXSection(), check.absorbXSection(),
0.00000001);
+ TS_ASSERT_DELTA(material->totalScatterXSection(),
+ check.totalScatterXSection(), 0.00000001);
TS_ASSERT_EQUALS(checkFormula[0].multiplicity,
materialFormula[0].multiplicity);
TS_ASSERT_EQUALS(checkFormula.size(), materialFormula.size())