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Commit e285fe22 authored by Gabriel Studer's avatar Gabriel Studer
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adding documentation

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...@@ -57,7 +57,23 @@ public: ...@@ -57,7 +57,23 @@ public:
/// \return The newly created chain handle /// \return The newly created chain handle
ChainHandle InsertChain(const String& chain_name); 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); ChainHandle InsertChain(const String& chain_name, ChainHandle chain, bool deep=false);
/// \name Inserting, removing and modifying order of residues /// \name Inserting, removing and modifying order of residues
...@@ -80,6 +96,21 @@ public: ...@@ -80,6 +96,21 @@ public:
ResidueHandle AppendResidue(ChainHandle chain, const ResidueKey& k, ResidueHandle AppendResidue(ChainHandle chain, const ResidueKey& k,
const ResNum& num); 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); ResidueHandle AppendResidue(ChainHandle chain, ResidueHandle residue, bool deep=false);
/// \brief Insert residue into chain /// \brief Insert residue into chain
...@@ -127,6 +158,16 @@ public: ...@@ -127,6 +158,16 @@ public:
Real occupancy=1.0, Real b_factor=0.0, Real occupancy=1.0, Real b_factor=0.0,
bool is_hetatm=false); 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); AtomHandle InsertAtom(ResidueHandle residue, AtomHandle atom);
/// \brief Insert new atom with alternative position indicator /// \brief Insert new atom with alternative position indicator
...@@ -136,6 +177,10 @@ public: ...@@ -136,6 +177,10 @@ public:
const String& ele="", Real occ=1.0, const String& ele="", Real occ=1.0,
Real b_factor=0.0); 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, AtomHandle InsertAltAtom(ResidueHandle residue, AtomHandle atom,
const String& alt_group); const String& alt_group);
......
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