Changeset ea30e6

Timestamp:

Apr 23, 2021, 8:43:45 PM (5 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.7.0, stable

Children:

51d384a

Parents:

38bcbe

git-author:

Frederik Heber <frederik.heber@…> (10/07/20 19:05:19)

git-committer:

Frederik Heber <frederik.heber@…> (04/23/21 20:43:45)

Message:

Added python getters for selected atom ids and elements.

Location:

src/Python

Files:

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

src/Python/Makefile.am

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

src/Python/PythonScripting_impl.hpp

@@ -100 +100 @@
       "returns the volume of the simulation domain."
   );
+  boost::python::def< MoleCuilder::detail::elementVec() >(
+      "getSelectedAtomElements",
+      MoleCuilder::detail::module_getSelectedAtomElements,
+      "returns the element numbers of all currently selected atoms."
+  );
+  boost::python::def< MoleCuilder::detail::atomIdVec() >(
+      "getSelectedAtomIds",
+      MoleCuilder::detail::module_getSelectedAtomIds,
+      "returns the ids of all currently selected atoms."
+  );
   boost::python::def< double() >(
       "getSelectedMolarMass",
@@ -107 +117 @@
 
   // STL Vectors:
+  // unsignedIntVec
+  boost::python::class_< std::vector< atomId_t > >("PythonType_unsignedIntVec")
+      .def("__len__", &std::vector< unsigned int >::size)
+      .def("clear", &std::vector< unsigned int >::clear)
+      .def("append", &MoleCuilder::PythonTypes::vec_item< std::vector< unsigned int > >::add,
+            boost::python::with_custodian_and_ward<1, 2>()) // let container keep value
+      .def("__getitem__", &MoleCuilder::PythonTypes::vec_item< std::vector< unsigned int > >::get,
+           boost::python::return_value_policy<boost::python::copy_non_const_reference>())
+      .def("__setitem__", &MoleCuilder::PythonTypes::vec_item< std::vector< unsigned int > >::set,
+           boost::python::with_custodian_and_ward<1,2>()) // to let container keep value
+      .def("__delitem__", &MoleCuilder::PythonTypes::vec_item< std::vector< unsigned int > >::del)
+      .def("__iter__", boost::python::iterator< std::vector< unsigned int > >())
+  ;
   // doubleVec
   boost::python::class_< std::vector< double > >("PythonType_doubleVec")

src/Python/modules.hpp

@@ -16 +16 @@
 #include <vector>
 
+#include "types.hpp"
+
 namespace MoleCuilder {
 
@@ -24 +26 @@
 void module_wait();
 
+typedef std::vector<atomId_t> atomIdVec;
+typedef std::vector<atomicNumber_t> elementVec;
 typedef std::vector<double> doubleVec;
 
 doubleVec module_getBoundingBox();
 double module_getDomainVolume();
+atomIdVec module_getSelectedAtomIds();
+elementVec module_getSelectedAtomElements();
 double module_getSelectedMolarMass();