Changeset 5061d9 for src

Timestamp:

Apr 23, 2021, 9:01:20 PM (5 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.7.0, stable

Children:

0ec9f5

Parents:

cd79d0

git-author:

Frederik Heber <frederik.heber@…> (04/02/21 09:09:37)

git-committer:

Frederik Heber <frederik.heber@…> (04/23/21 21:01:20)

Message:

Added action to print selected atoms as graph6 string.

• added Graph6Writer heavily inspired from ​https://github.com/adrianN/graph6/blob/master/graph6.hpp
• DOCU: Added to userguide.
• TEST: Added regression test case.
• TEST: Prefixed chemical space evaluator test with "graph-"

Location:

src

Files:

• Actions/GlobalListOfActions.hpp (modified) (1 diff)
• Actions/GraphAction/PrintSelectedAtomsAsGraphStringAction.cpp (added)
• Actions/GraphAction/PrintSelectedAtomsAsGraphStringAction.def (added)
• Actions/GraphAction/PrintSelectedAtomsAsGraphStringAction.hpp (added)
• Actions/Makefile.am (modified) (3 diffs)
• Graph/Graph6Writer.cpp (added)
• Graph/Graph6Writer.hpp (added)
• Graph/Makefile.am (modified) (2 diffs)
• Python/Makefile.am (modified) (1 diff)
• Python/PythonScripting_impl.hpp (modified) (1 diff)
• Python/getGraph6String.cpp (added)
• Python/modules.hpp (modified) (2 diffs)

src/Actions/GlobalListOfActions.hpp

@@ -83 +83 @@
   (GraphDepthFirstSearch) \
   (GraphDestroyAdjacency) \
+  (GraphPrintSelectedAtomsAsGraphString) \
   (GraphSubgraphDissection) \
   (MoleculeBondFile) \

src/Actions/Makefile.am

@@ -323 +323 @@
   Actions/GraphAction/DepthFirstSearchAction.cpp \
   Actions/GraphAction/DestroyAdjacencyAction.cpp \
+  Actions/GraphAction/PrintSelectedAtomsAsGraphStringAction.cpp \
   Actions/GraphAction/SubgraphDissectionAction.cpp \
   Actions/GraphAction/UpdateMoleculesAction.cpp
@@ -331 +332 @@
   Actions/GraphAction/DepthFirstSearchAction.hpp \
   Actions/GraphAction/DestroyAdjacencyAction.hpp \
+  Actions/GraphAction/PrintSelectedAtomsAsGraphStringAction.hpp \
   Actions/GraphAction/SubgraphDissectionAction.hpp \
   Actions/GraphAction/UpdateMoleculesAction.hpp
@@ -339 +341 @@
   Actions/GraphAction/DepthFirstSearchAction.def \
   Actions/GraphAction/DestroyAdjacencyAction.def \
+  Actions/GraphAction/PrintSelectedAtomsAsGraphStringAction.def \
   Actions/GraphAction/SubgraphDissectionAction.def \
   Actions/GraphAction/UpdateMoleculesAction.def

src/Graph/Makefile.am

@@ -11 +11 @@
         Graph/CyclicStructureAnalysis.cpp \
         Graph/DepthFirstSearchAnalysis.cpp \
-        Graph/Graph6Reader.cpp
+        Graph/Graph6Reader.cpp \
+        Graph/Graph6Writer.cpp
 
 GRAPHHEADER = \
@@ -25 +26 @@
         Graph/DepthFirstSearchAnalysis.hpp \
         Graph/Graph6Reader.hpp \
+        Graph/Graph6Writer.hpp \
         Graph/ListOfLocalAtoms.hpp
 

src/Python/Makefile.am

@@ -6 +6 @@
         Python/getBoundingBox.cpp \
         Python/getDomainVolume.cpp \
+        Python/getGraph6String.cpp \
         Python/getSelectedAtomElements.cpp \
         Python/getSelectedAtomIds.cpp \

src/Python/PythonScripting_impl.hpp

@@ -90 +90 @@
       "Waits until all currently queued actions have been processed."
   );
+  boost::python::def< std::string() >(
+      "getGraph6String",
+      MoleCuilder::detail::module_getGraph6String,
+      "returns chemical graph of the current selected set of atoms as graph6 representation."
+  );
+  boost::python::def< std::string() >(
+      "getElementListAsString",
+      MoleCuilder::detail::module_getElementListAsString,
+      "returns list of elements over the nodes of the graph of the current selected set of atoms."
+  );
   boost::python::def< MoleCuilder::detail::doubleVec() >(
       "getBoundingBox",

src/Python/modules.hpp

@@ -14 +14 @@
 #endif
 
+#include <string>
 #include <vector>
 
@@ -38 +39 @@
 double module_getSelectedMolarMass();
 
+std::string module_getGraph6String();
+std::string module_getElementListAsString();
+
 } /* namespace detail */