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schwede
openstructure
Commits
e285fe22
Commit
e285fe22
authored
12 years ago
by
Gabriel Studer
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adding documentation
parent
7d435cd1
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modules/mol/base/src/editor_base.hh
+46
-1
46 additions, 1 deletion
modules/mol/base/src/editor_base.hh
with
46 additions
and
1 deletion
modules/mol/base/src/editor_base.hh
+
46
−
1
View file @
e285fe22
...
@@ -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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