mmcif writer: Getter for extracted entities in MMCifWriter

modules/io/doc/mmcif.rst

@@ -1974,9 +1974,19 @@ To see it all in action:
     :type ent: :class:`ost.mol.EntityHandle`/:class:`ost.mol.EntityView`
     :param mmcif_conform: Determines data extraction strategy as described above
     :type mmcif_conform: :class:`bool`
-    :param entity_info: Predefine mmCIF entities - guarantees complete SEQRES
-                        info. Starts from empty list if not given.
+    :param entity_info: Predefine mmCIF entities - useful to define complete
+                        SEQRES. If given, the provided list serves as a
+                        starting point, i.e. chains in *ent* are matched to
+                        entities in *entity_info*. In case of no match, this
+                        list gets extended. Starts from empty list if not given.
     :type entity_info: :class:`list` of :class:`MMCifWriterEntity`
+  
+  .. method:: GetEntities()
+
+    Returns :class:`list` of :class:`MMCifWriterEntity`. Useful to check after
+    :func:`SetStructure` has been called. Order in this list defines entity
+    ids in written mmCIF file with zero based indexing.
+
 
 Biounits
 --------------------------------------------------------------------------------

modules/io/pymod/export_mmcif_io.cc

@@ -170,6 +170,7 @@ void export_mmcif_io()
                                                    arg("entity_info")=std::vector<MMCifWriterEntity>()))
     .def("SetStructure", &WrapSetStructureView, (arg("ent"), arg("mmcif_conform")=true,
                                                  arg("entity_info")=std::vector<MMCifWriterEntity>()))
+    .def("GetEntities", &MMCifWriter::GetEntities, return_value_policy<copy_const_reference>())
   ;
 
   enum_<MMCifInfoCitation::MMCifInfoCType>("MMCifInfoCType")

modules/io/src/mol/mmcif_writer.hh

@@ -109,6 +109,8 @@ public:
 
   void SetStructure(const ost::mol::EntityView& ent, bool mmcif_conform=true,
                     const std::vector<MMCifWriterEntity>& entity_info=std::vector<MMCifWriterEntity>());
+
+  const std::vector<MMCifWriterEntity>& GetEntities() const { return entity_info_; }
   
 private: