Changeset e70818 for src/Python/PythonScripting_impl.hpp

Timestamp:

Apr 23, 2021, 8:51:43 PM (5 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.7.0, stable

Children:

c30959

Parents:

5fa1e86

git-author:

Frederik Heber <frederik.heber@…> (11/17/20 21:01:07)

git-committer:

Frederik Heber <frederik.heber@…> (04/23/21 20:51:43)

Message:

Added getSelectedAtomPositions() python function.

File:

• src/Python/PythonScripting_impl.hpp (modified) (2 diffs)

src/Python/PythonScripting_impl.hpp

@@ -105 +105 @@
       "returns the element numbers of all currently selected atoms."
   );
+  boost::python::def< MoleCuilder::detail::atomPositionsVec() >(
+      "getSelectedAtomPositions",
+      MoleCuilder::detail::module_getSelectedAtomPositions,
+      "returns the positions of all currently selected atoms."
+  );
   boost::python::def< MoleCuilder::detail::atomIdVec() >(
       "getSelectedAtomIds",
@@ -143 +148 @@
       .def("__iter__", boost::python::iterator< std::vector< double > >())
   ;
+  // positions
+  boost::python::class_< std::vector< std::vector< double > > >("PythonType_positions")
+      .def("__len__", &std::vector< std::vector< double > >::size)
+      .def("clear", &std::vector< std::vector< double > >::clear)
+      .def("append", &MoleCuilder::PythonTypes::vec_item< std::vector< std::vector< double > > >::add,
+            boost::python::with_custodian_and_ward<1, 2>()) // let container keep value
+      .def("__getitem__", &MoleCuilder::PythonTypes::vec_item< std::vector< std::vector< double > > >::get,
+           boost::python::return_value_policy<boost::python::copy_non_const_reference>())
+      .def("__setitem__", &MoleCuilder::PythonTypes::vec_item< std::vector< std::vector< double > > >::set,
+           boost::python::with_custodian_and_ward<1,2>()) // to let container keep value
+      .def("__delitem__", &MoleCuilder::PythonTypes::vec_item< std::vector< std::vector< double > > >::del)
+      .def("__iter__", boost::python::iterator< std::vector< std::vector< double > > >())
+  ;
 
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