start remove residue

CMakeLists.txt

@@ -25,7 +25,7 @@
 cmake_minimum_required(VERSION 3.16)
 cmake_minimum_required(VERSION 3.16)
 
 
 # set the project name
 # set the project name
-project(cifpp VERSION 3.0.4 LANGUAGES CXX)
+project(cifpp VERSION 3.0.5 LANGUAGES CXX)
 
 
 list(PREPEND CMAKE_MODULE_PATH "${CMAKE_CURRENT_SOURCE_DIR}/cmake")
 list(PREPEND CMAKE_MODULE_PATH "${CMAKE_CURRENT_SOURCE_DIR}/cmake")
 
 

include/cif++/Structure.hpp

@@ -627,6 +627,12 @@ class Structure
 	/// \return				The newly create asym ID
 	/// \return				The newly create asym ID
 	std::string createNonpoly(const std::string &entity_id, std::vector<std::vector<cif::Item>> &atom_info);
 	std::string createNonpoly(const std::string &entity_id, std::vector<std::vector<cif::Item>> &atom_info);
 
 
+	/// \brief Remove a residue, can be monomer or nonpoly
+	///
+	/// \param asym_id     The asym ID
+	/// \param seq_id      The sequence ID
+	void removeResidue(const std::string &sym_id, int seq_id);
+
 	/// \brief To sort the atoms in order of model > asym-id > res-id > atom-id
 	/// \brief To sort the atoms in order of model > asym-id > res-id > atom-id
 	/// Will asssign new atom_id's to all atoms. Be carefull
 	/// Will asssign new atom_id's to all atoms. Be carefull
 	void sortAtoms();
 	void sortAtoms();

src/Structure.cpp

@@ -1920,6 +1920,11 @@ void Structure::removeAtom(Atom &a)
 	updateAtomIndex();
 	updateAtomIndex();
 }
 }
 
 
+void Structure::removeResidue(const std::string &asym_id, int seq_id)
+{
+	
+}
+
 void Structure::swapAtoms(Atom &a1, Atom &a2)
 void Structure::swapAtoms(Atom &a1, Atom &a2)
 {
 {
 	cif::Datablock &db = *mFile.impl().mDb;
 	cif::Datablock &db = *mFile.impl().mDb;