Changeset e4b9d5

Timestamp:

Dec 21, 2025, 9:50:22 PM (8 days ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.7.1, stable

Children:

802a9d

Parents:

bc58f2

git-author:

Frederik Heber <frederik.heber@…> (11/20/25 17:20:49)

git-committer:

Frederik Heber <frederik.heber@…> (12/21/25 21:50:22)

Message:

Adds python command getSelectedAtomCount().

• this avoids needing to copy all ids first to python and counting them in python instead.

Location:

src/Python

Files:

• Makefile.am (modified) (1 diff)
• PythonScripting_impl.hpp (modified) (1 diff)
• export_numpy.cpp (modified) (1 diff)
• getSelectedAtomCount.cpp (added)
• modules.hpp (modified) (1 diff)

src/Python/Makefile.am

@@ -8 +8 @@
         Python/getDomainVolume.cpp \
         Python/getGraph6String.cpp \
+        Python/getSelectedAtomCount.cpp \
         Python/getSelectedAtomElements.cpp \
         Python/getSelectedAtomIds.cpp \

src/Python/PythonScripting_impl.hpp

@@ -140 +140 @@
       "returns the positions of all currently selected atoms."
   );
+  boost::python::def< int() >(
+      "getSelectedAtomCount",
+      MoleCuilder::detail::module_getSelectedAtomCount,
+      "returns the number of all currently selected atoms."
+  );
   boost::python::def< MoleCuilder::detail::atomIdVec() >(
       "getSelectedAtomIds",

src/Python/export_numpy.cpp

@@ -126 +126 @@
     boost::function<void (atom &, const Vector &)> &_set_function)
 {
+#ifndef NDEBUG
   unsigned int num_atoms = get_num_atoms();
-  
+#endif
   // check whether shape of array is correct 
   ASSERT( _positions.shape(0) == num_atoms,

src/Python/modules.hpp

@@ -35 +35 @@
 doubleVec module_getBoundingBox();
 double module_getDomainVolume();
+int module_getSelectedAtomCount();
 atomIdVec module_getSelectedAtomIds();
 atomPositionsVec module_getSelectedAtomPositions();