Changeset 73faf4 for src/Actions

Timestamp:

May 8, 2017, 2:00:47 PM (8 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

ForceAnnealing_goodresults, ForceAnnealing_tocheck

Children:

c8165c

Parents:

ce254c (diff), cb6357 (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the (diff) links above to see all the changes relative to each parent.

Message:

Merge branch 'GeometryObjects' into Candidate_v1.6.1

Location:

src/Actions

Files:

• Action_impl_pre.hpp (modified) (1 diff)
• CommandAction/HelpAction.cpp (modified) (1 diff)
• GeometryAction/GeometryDistanceToVectorAction.cpp (added)
• GeometryAction/GeometryDistanceToVectorAction.def (added)
• GeometryAction/GeometryDistanceToVectorAction.hpp (added)
• GeometryAction/GeometryInputToVectorAction.cpp (added)
• GeometryAction/GeometryInputToVectorAction.def (added)
• GeometryAction/GeometryInputToVectorAction.hpp (added)
• GeometryAction/GeometryPlaneToVectorAction.cpp (added)
• GeometryAction/GeometryPlaneToVectorAction.def (added)
• GeometryAction/GeometryPlaneToVectorAction.hpp (added)
• GeometryAction/GeometryPositionToVectorAction.cpp (added)
• GeometryAction/GeometryPositionToVectorAction.def (added)
• GeometryAction/GeometryPositionToVectorAction.hpp (added)
• GeometryAction/GeometryRemoveAction.cpp (added)
• GeometryAction/GeometryRemoveAction.def (added)
• GeometryAction/GeometryRemoveAction.hpp (added)
• GlobalListOfActions.hpp (modified) (1 diff)
• Makefile.am (modified) (4 diffs)
• MakroAction_impl_pre.hpp (modified) (1 diff)
• Values.cpp (modified) (3 diffs)
• Values.hpp (modified) (1 diff)

src/Actions/Action_impl_pre.hpp

@@ -173 +173 @@
     output << \
     BOOST_PP_IF(n, ", ", "") \
-    << "\"" << toPythonString(params. \
+    << "\"" << params. \
         BOOST_PP_SEQ_ELEM(n, paramreferences) \
-        .getUnvalidated()) \
+        .getAsStringUnvalidated() \
     << "\"";
 

src/Actions/CommandAction/HelpAction.cpp

@@ -73 +73 @@
   std::cout << "\t - List/vector of strings: gives as \"first\" \"second\" \"third\"." << std::endl;
   std::cout << "\t - Vector: give as \"x,y,z\", i.e. its 3 components." << std::endl;
+  std::cout << "\t -         or give as \"<name>\", where <name> is a stored geometry name." << std::endl;
   std::cout << "\t - Domain: give as \"xx,yx,yy,zx,zy,zz\", i.e. symmetric 3x3 matrix." << std::endl;
   std::cout << "\t - Path/filename: give as \"<path/filename>\"." << std::endl;

src/Actions/GlobalListOfActions.hpp

@@ -69 +69 @@
   (FragmentationStoreSaturatedFragment) \
   (FragmentationStructuralOptimization) \
+  (GeometryDistanceToVector) \
+  (GeometryInputToVector) \
+  (GeometryPlaneToVector) \
+  (GeometryPositionToVector) \
+  (GeometryRemove) \
   (GraphUpdateMolecules) \
   (GraphCorrectBondDegree) \

src/Actions/Makefile.am

@@ -64 +64 @@
   ${FILLACTIONSOURCE} \
   ${FRAGMENTATIONACTIONSOURCE} \
+  ${GEOMETRYACTIONSOURCE} \
   ${GRAPHACTIONSOURCE} \
   ${MOLECULEACTIONSOURCE} \
@@ -84 +85 @@
   ${FILLACTIONHEADER} \
   ${FRAGMENTATIONACTIONHEADER} \
+  ${GEOMETRYACTIONHEADER} \
   ${GRAPHACTIONHEADER} \
   ${MOLECULEACTIONHEADER} \
@@ -104 +106 @@
   ${FILLACTIONDEFS} \
   ${FRAGMENTATIONACTIONDEFS} \
+  ${GEOMETRYACTIONDEFS} \
   ${GRAPHACTIONDEFS} \
   ${MOLECULEACTIONDEFS} \
@@ -285 +288 @@
   Actions/FragmentationAction/StoreSaturatedFragmentAction.def \
   Actions/FragmentationAction/StructuralOptimizationAction.def
+
+GEOMETRYACTIONSOURCE = \
+        Actions/GeometryAction/GeometryDistanceToVectorAction.cpp \
+        Actions/GeometryAction/GeometryInputToVectorAction.cpp \
+        Actions/GeometryAction/GeometryPlaneToVectorAction.cpp \
+        Actions/GeometryAction/GeometryPositionToVectorAction.cpp \
+        Actions/GeometryAction/GeometryRemoveAction.cpp
+GEOMETRYACTIONHEADER = \
+        Actions/GeometryAction/GeometryDistanceToVectorAction.hpp \
+        Actions/GeometryAction/GeometryInputToVectorAction.hpp \
+        Actions/GeometryAction/GeometryPlaneToVectorAction.hpp \
+        Actions/GeometryAction/GeometryPositionToVectorAction.hpp \
+        Actions/GeometryAction/GeometryRemoveAction.hpp
+GEOMETRYACTIONDEFS = \
+        Actions/GeometryAction/GeometryDistanceToVectorAction.def \
+        Actions/GeometryAction/GeometryInputToVectorAction.def \
+        Actions/GeometryAction/GeometryPlaneToVectorAction.def \
+        Actions/GeometryAction/GeometryPositionToVectorAction.def \
+        Actions/GeometryAction/GeometryRemoveAction.def
 
 GRAPHACTIONSOURCE = \

src/Actions/MakroAction_impl_pre.hpp

@@ -165 +165 @@
     output << \
     BOOST_PP_IF(n, ", ", "") \
-    << "\"" << toPythonString(params. \
+    << "\"" << params. \
         BOOST_PP_SEQ_ELEM(n, paramreferences) \
-        .get()) \
+        .getAsStringUnvalidated() \
     << "\"";
 

src/Actions/Values.cpp

@@ -37 +37 @@
 #include "CodePatterns/Assert.hpp"
 
+#include <boost/lexical_cast.hpp>
+#include <boost/tokenizer.hpp>
+
 #include "Box.hpp"
 #include "LinearAlgebra/BoxVector.hpp"
@@ -44 +47 @@
 #include "Values.hpp"
 
+static const Vector parseAsVector(const std::string &_string)
+{
+  Vector temp;
+  // dissect by ","
+  typedef boost::tokenizer<boost::char_separator<char> > tokenizer;
+  boost::char_separator<char> value_separator(",)(");
+
+  bool status = true;
+  tokenizer tokens(_string, value_separator);
+  if (!_string.empty()) {
+    tokenizer::iterator tok_iter = tokens.begin();
+    for (size_t i=0;i<NDIM;++i) {
+      if (tok_iter == tokens.end()) {
+        status = false;
+        break;
+      }
+      temp[i] = boost::lexical_cast<double>(*(tok_iter++));
+    }
+  }
+  if (!status)
+    temp.Zero();
+
+  return temp;
+}
+
 Vector VectorValue::toVector() const
 {
-  Vector returnVector(vector);
+  Vector returnVector = parseAsVector(vectorstring);
 
   return returnVector;
@@ -54 +82 @@
 {
   BoxVector returnVector;
-  static_cast<Vector>(returnVector) = Vector(vector); // under its hood it's still a Vector
+  static_cast<Vector>(returnVector) = parseAsVector(vectorstring); // under its hood it's still a Vector
 
   ASSERT(_box.isValid(returnVector),

src/Actions/Values.hpp

@@ -27 +27 @@
  * are registered as VectorValue and lateron inside the CommandLineQuery placed
  * into the real vector.
+ *
+ * We use this abstraction also for Geometry Objects, i.e. string names
+ * referencing vectors in the GeomtryRegistry.
  */
 struct VectorValue
 {
-  double vector[NDIM];
+  std::string vectorstring;
 
   Vector toVector() const;