Refs #11510. Use muParser to parse atom position strings.

mantidproject · Apr 10, 2015 · a7b9131 · a7b9131
1 parent 12516c7
commit a7b9131
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Showing 2 changed files with 40 additions and 6 deletions.
diff --git a/Code/Mantid/Framework/Geometry/inc/MantidGeometry/Crystal/BraggScattererInCrystalStructure.h b/Code/Mantid/Framework/Geometry/inc/MantidGeometry/Crystal/BraggScattererInCrystalStructure.h
@@ -72,6 +72,7 @@ class MANTID_GEOMETRY_DLL BraggScattererInCrystalStructure
 
   virtual void declareProperties();
 
+  Kernel::V3D getPositionFromString(const std::string &positionString) const;
   void recalculateEquivalentPositions();
 
   Kernel::V3D m_position;

diff --git a/Code/Mantid/Framework/Geometry/src/Crystal/BraggScattererInCrystalStructure.cpp b/Code/Mantid/Framework/Geometry/src/Crystal/BraggScattererInCrystalStructure.cpp
@@ -3,9 +3,13 @@
 
 #include <boost/regex.hpp>
 #include <boost/make_shared.hpp>
+#include <boost/algorithm/string.hpp>
+#include <boost/range/algorithm/remove_if.hpp>
 #include "MantidKernel/ListValidator.h"
 #include "MantidGeometry/Crystal/SpaceGroupFactory.h"
 
+#include <muParser.h>
+
 namespace Mantid {
 namespace Geometry {
 
@@ -69,7 +73,7 @@ void BraggScattererInCrystalStructure::declareProperties() {
   setSpaceGroup(SpaceGroupFactory::Instance().createSpaceGroup("P 1"));
 
   declareProperty(
-      new Kernel::PropertyWithValue<V3D>("Position", V3D(0.0, 0.0, 0.0)),
+      new Kernel::PropertyWithValue<std::string>("Position", "[0, 0, 0]"),
       "Position of the scatterer");
 
   IValidator_sptr unitCellStringValidator =
@@ -81,7 +85,7 @@ void BraggScattererInCrystalStructure::declareProperties() {
   exposePropertyToComposite("UnitCell");
 
   IValidator_sptr spaceGroupValidator =
-      boost::make_shared<ListValidator<std::string>>(
+      boost::make_shared<ListValidator<std::string> >(
           SpaceGroupFactory::Instance().subscribedSpaceGroupSymbols());
   declareProperty(new Kernel::PropertyWithValue<std::string>(
                       "SpaceGroup", "P 1", spaceGroupValidator),
@@ -91,6 +95,35 @@ void BraggScattererInCrystalStructure::declareProperties() {
   declareScattererProperties();
 }
 
+V3D BraggScattererInCrystalStructure::getPositionFromString(
+    const std::string &positionString) const {
+  std::string positionStringClean = positionString;
+  positionStringClean.erase(
+      boost::remove_if(positionStringClean, boost::is_any_of("[]")),
+      positionStringClean.end());
+
+
+  mu::Parser parser;
+  parser.SetArgSep(',');
+  parser.SetDecSep('.');
+  parser.SetExpr(positionStringClean);
+
+  int nComponents;
+  mu::value_type *components = parser.Eval(nComponents);
+
+  if (nComponents != 3) {
+    throw std::invalid_argument("Cannot parse '" + positionString +
+                                "' as a position.");
+  }
+
+  V3D position;
+  for (size_t i = 0; i < static_cast<size_t>(nComponents); ++i) {
+    position[i] = components[i];
+  }
+
+  return position;
+}
+
 /**
  * Additional property processing
  *
@@ -105,9 +138,9 @@ void BraggScattererInCrystalStructure::declareProperties() {
 void BraggScattererInCrystalStructure::afterPropertySet(
     const std::string &propertyName) {
   if (propertyName == "Position") {
-    PropertyWithValue<V3D> *position = dynamic_cast<PropertyWithValue<V3D> *>(
-        getPointerToProperty("Position"));
-    setPosition((*position)());
+    std::string position = getProperty("Position");
+
+    setPosition(getPositionFromString(position));
   } else if (propertyName == "SpaceGroup") {
     setSpaceGroup(SpaceGroupFactory::Instance().createSpaceGroup(
         getProperty("SpaceGroup")));
@@ -124,7 +157,7 @@ void BraggScattererInCrystalStructure::recalculateEquivalentPositions() {
   m_equivalentPositions.clear();
 
   if (m_spaceGroup) {
-    m_equivalentPositions = m_spaceGroup * m_position;
+    m_equivalentPositions = m_spaceGroup->getEquivalentPositions(m_position);
   } else {
     m_equivalentPositions.push_back(m_position);
   }