diff --git a/modules/mol/base/src/editor_base.hh b/modules/mol/base/src/editor_base.hh index 524849941a691f5b54060ced818e4c45821241aa..7d6f6d65a2e9761e1cebdd4b014589e5a0174cd0 100644 --- a/modules/mol/base/src/editor_base.hh +++ b/modules/mol/base/src/editor_base.hh @@ -57,7 +57,23 @@ public: /// \return The newly created chain handle ChainHandle InsertChain(const String& chain_name); - //ChainHandle InsertChain(ChainHandle chain, bool deep=false); + /// \brief create new chain + /// + /// create new chain with properties of a provided chain handle and attach it to entity. + /// + /// \param chain_name + /// The chain name. Can be an arbitrary String. However, if you + /// intend to use the PDB export funtionality, the \c chain_name + /// should be a single letter, preferably in the range A-Z. + /// \param chain + /// The newly created chain will take over all generic + /// attached to this handle. + /// \param deep + /// If set to true, all residues and atoms of chain will be + /// completely copied into the created chain. No bonds and angles + /// are added. + /// + /// \return The newly created chain handle ChainHandle InsertChain(const String& chain_name, ChainHandle chain, bool deep=false); /// \name Inserting, removing and modifying order of residues @@ -80,6 +96,21 @@ public: ResidueHandle AppendResidue(ChainHandle chain, const ResidueKey& k, const ResNum& num); + /// \brief Append residue to the ent of the chain + /// + /// Append residue with all properties of provided residue into chain. + /// + /// \param residue + /// All properties of this residue will be copied into the newly created + /// residue. The newly created residue will not contain any atoms, except + /// you set \var deep to true. + /// + /// \param deep + /// if set to true, all atoms from the source residue will be copied into + /// the newly created residue. No bonds and angles are added. + /// + /// \return The newly created residue handle + ResidueHandle AppendResidue(ChainHandle chain, ResidueHandle residue, bool deep=false); /// \brief Insert residue into chain @@ -127,6 +158,16 @@ public: Real occupancy=1.0, Real b_factor=0.0, bool is_hetatm=false); + /// \brief Insert new atom + /// + /// Inserts new atom with all properties from the provided atom handle. + /// + /// \param residue is the parent residue + /// \param atom from which all informations will be copied over to the + /// newly created atom + /// + /// \return the newly created AtomHandle + AtomHandle InsertAtom(ResidueHandle residue, AtomHandle atom); /// \brief Insert new atom with alternative position indicator @@ -136,6 +177,10 @@ public: const String& ele="", Real occ=1.0, Real b_factor=0.0); + /// \brief Insert new atom with alternative position indicator + /// + /// All informations will be copied over from atom, except bonds + AtomHandle InsertAltAtom(ResidueHandle residue, AtomHandle atom, const String& alt_group);