From ab1c98f58b4d0c32928963274efebcf20f247f8c Mon Sep 17 00:00:00 2001
From: Samuel Jackson <samueljackson@outlook.com>
Date: Wed, 12 Apr 2017 10:18:44 +0100
Subject: [PATCH] Refs #19349 Expose methods on CrystalStructure
---
.../geometry/src/Exports/CrystalStructure.cpp | 54 ++++++++++++++++++-
.../mantid/geometry/CrystalStructureTest.py | 21 ++++++++
2 files changed, 73 insertions(+), 2 deletions(-)
diff --git a/Framework/PythonInterface/mantid/geometry/src/Exports/CrystalStructure.cpp b/Framework/PythonInterface/mantid/geometry/src/Exports/CrystalStructure.cpp
index 58cb8d7e661..0231845401b 100644
--- a/Framework/PythonInterface/mantid/geometry/src/Exports/CrystalStructure.cpp
+++ b/Framework/PythonInterface/mantid/geometry/src/Exports/CrystalStructure.cpp
@@ -1,5 +1,6 @@
#include "MantidGeometry/Crystal/CrystalStructure.h"
#include "MantidGeometry/Crystal/IsotropicAtomBraggScatterer.h"
+#include <boost/algorithm/string/join.hpp>
#include <boost/python/class.hpp>
#include <boost/python/make_constructor.hpp>
#include <boost/python/register_ptr_to_python.hpp>
@@ -13,7 +14,7 @@ SpaceGroup_sptr getSpaceGroup(CrystalStructure &self) {
return boost::const_pointer_cast<SpaceGroup>(self.spaceGroup());
}
-std::vector<std::string> getScatterers(CrystalStructure &self) {
+std::vector<std::string> getScatterers(const CrystalStructure &self) {
CompositeBraggScatterer_sptr scatterers = self.getScatterers();
std::vector<std::string> scattererStrings;
@@ -26,6 +27,53 @@ std::vector<std::string> getScatterers(CrystalStructure &self) {
return scattererStrings;
}
+
+std::string __str__implementation(const CrystalStructure& self) {
+ std::stringstream ss;
+ ss << "Crystal structure with:\n";
+ ss << "Unit cell:";
+
+ const auto cell = self.cell();
+ ss << " a = " << cell.a();
+ ss << " b = " << cell.b();
+ ss << " c = " << cell.c();
+
+ ss << " alpha = " << cell.alpha();
+ ss << " beta = " << cell.beta();
+ ss << " gamma = " << cell.gamma();
+
+ ss << "\n";
+
+ ss << "Centering: " << self.centering()->getName() << "\n";
+ ss << "Space Group: " << self.spaceGroup()->hmSymbol() << "\n";
+ ss << "Scatters: " << boost::algorithm::join(getScatterers(self), ", ");
+
+ return ss.str();
+}
+
+std::string __repr__implementation(const CrystalStructure& self) {
+ std::stringstream ss;
+ ss << "CrystalStructure(\"";
+
+ const auto cell = self.cell();
+
+ ss << cell.a() << " ";
+ ss << cell.b() << " ";
+ ss << cell.c() << " ";
+
+ ss << cell.alpha() << " ";
+ ss << cell.beta() << " ";
+ ss << cell.gamma();
+ ss << "\", ";
+
+ ss << "\"" << self.spaceGroup()->hmSymbol() << "\", ";
+ ss << "\"" << boost::algorithm::join(getScatterers(self), "; ") << "\"";
+
+ ss << ")";
+
+ return ss.str();
+}
+
}
void export_CrystalStructure() {
@@ -34,5 +82,7 @@ void export_CrystalStructure() {
(arg("unitCell"), arg("spaceGroup"), arg("scatterers"))))
.def("getUnitCell", &CrystalStructure::cell, arg("self"))
.def("getSpaceGroup", &getSpaceGroup, arg("self"))
- .def("getScatterers", &getScatterers, arg("self"));
+ .def("getScatterers", &getScatterers, arg("self"))
+ .def("__str__", &__str__implementation)
+ .def("__repr__", &__repr__implementation);
}
diff --git a/Framework/PythonInterface/test/python/mantid/geometry/CrystalStructureTest.py b/Framework/PythonInterface/test/python/mantid/geometry/CrystalStructureTest.py
index b756e2961aa..c52f6da116a 100644
--- a/Framework/PythonInterface/test/python/mantid/geometry/CrystalStructureTest.py
+++ b/Framework/PythonInterface/test/python/mantid/geometry/CrystalStructureTest.py
@@ -56,6 +56,27 @@ class CrystalStructureTest(unittest.TestCase):
self.assertEqual(';'.join(scatterers), initialString)
+ def test_to_string(self):
+ initialString = "Al 1/3 0.454 1/12 1 0.01;Si 0.1 0.2 0.3 0.99 0.1"
+ structure = CrystalStructure("5.43 5.42 5.41", "F d -3 m", initialString)
+
+ expected_str = "Crystal structure with:\nUnit cell: a = 5.43 b = 5.42 "\
+ "c = 5.41 alpha = 90 beta = 90 gamma = 90\n"\
+ "Centering: All-face centred\nSpace Group: F d -3 m\n"\
+ "Scatters: Al 1/3 0.454 1/12 1 0.01, "\
+ "Si 0.1 0.2 0.3 0.99 0.1"
+
+ expected_repr = "CrystalStructure(\"5.43 5.42 5.41 90 90 90\", "\
+ "\"F d -3 m\", \"Al 1/3 0.454 1/12 1 0.01; "\
+ "Si 0.1 0.2 0.3 0.99 0.1\")"
+
+ self.assertEqual(expected_str, str(structure))
+ self.assertEqual(expected_repr, structure.__repr__())
+
+ newStructure = eval(structure.__repr__())
+ self.assertEqual(structure.getUnitCell().a(), newStructure.getUnitCell().a())
+
+
if __name__ == '__main__':
unittest.main()
--
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