Changeset e70818

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.

Location:

src/Python

Files:

• Makefile.am (modified) (1 diff)
• PythonScripting_impl.hpp (modified) (2 diffs)
• getSelectedAtomElements.cpp (modified) (1 diff)
• getSelectedAtomIds.cpp (modified) (1 diff)
• getSelectedAtomPositions.cpp (added)
• modules.hpp (modified) (1 diff)

src/Python/Makefile.am

@@ -8 +8 @@
         Python/getSelectedAtomElements.cpp \
         Python/getSelectedAtomIds.cpp \
+        Python/getSelectedAtomPositions.cpp \
         Python/getSelectedMolarMass.cpp \
         Python/PythonScripting.cpp \

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 > > >())
+  ;
 
   // access to all Actions

src/Python/getSelectedAtomElements.cpp

@@ -22 +22 @@
 
 /*
- * getSelectedMolarMass.cpp
+ * getSelectedAtomElements.cpp
  *
  *  Created on: Oct 07, 2020

src/Python/getSelectedAtomIds.cpp

@@ -22 +22 @@
 
 /*
- * getSelectedMolarMass.cpp
+ * getSelectedAtomIds.cpp
  *
  *  Created on: Oct 07, 2020

src/Python/modules.hpp

@@ -29 +29 @@
 typedef std::vector<atomicNumber_t> elementVec;
 typedef std::vector<double> doubleVec;
+typedef std::vector< std::vector<double> > atomPositionsVec;
 
 doubleVec module_getBoundingBox();
 double module_getDomainVolume();
 atomIdVec module_getSelectedAtomIds();
+atomPositionsVec module_getSelectedAtomPositions();
 elementVec module_getSelectedAtomElements();
 double module_getSelectedMolarMass();