class, providing methods for the assembly of a structure diagram
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#include <BALL/STRUCTURE/moleculeAssembler.h>
List of all members.
Public Member Functions |
| MoleculeAssembler () |
| Default-Constructor.
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| ~MoleculeAssembler () |
| Destructor.
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void | assembleMolecule (System &molecule_sys, vector< vector< vector< Atom * > > > &ringsystems, vector< vector< Atom * > > &chains) |
| assembles the structure diagram from previously prepared fragments
|
Static Public Member Functions |
static bool | compareRingsystems (const vector< vector< Atom * > > &x, const vector< vector< Atom * > > &y) |
| comparator for sorting the ringsystems by their size
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Private Member Functions |
void | assembleRS (Atom *&start_atom, Atom *&assemble_atom, vector< vector< vector< Atom * > > > &ringsystems) |
| adds a prefabricated ringsystem to the structure diagram
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void | assembleChain (Atom *&start_atom, Atom *&assemble_atom, vector< vector< Atom * > > &chains) |
| adds a chain to the structure diagram
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void | assembleSubstituents (Atom *&start_atom, System &molecule_sys) |
| adds single atoms to the structure diagram
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void | updateCFS (Atom *&atom) |
| determines the free space, which is left around an atom to assemble further substituents
|
Private Attributes |
list< Atom * > | aq_ |
Detailed Description
class, providing methods for the assembly of a structure diagram
Constructor & Destructor Documentation
BALL::MoleculeAssembler::MoleculeAssembler |
( |
| ) |
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BALL::MoleculeAssembler::~MoleculeAssembler |
( |
| ) |
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Member Function Documentation
void BALL::MoleculeAssembler::assembleChain |
( |
Atom *& |
start_atom, |
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Atom *& |
assemble_atom, |
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vector< vector< Atom * > > & |
chains |
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) |
| [private] |
adds a chain to the structure diagram
- Parameters:
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start_atom | the already positioned neighbour-atom of the chain |
assemble_atom | the atom, that belongs to the chain and is a neighbour of start_atom |
chains | all chains of the molecule |
void BALL::MoleculeAssembler::assembleMolecule |
( |
System & |
molecule_sys, |
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vector< vector< vector< Atom * > > > & |
ringsystems, |
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vector< vector< Atom * > > & |
chains |
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) |
| |
assembles the structure diagram from previously prepared fragments
- Parameters:
-
molecule_sys | System of the input molecule |
ringsystems | the prefabricated ringsystems |
chains | the chains of the molecule |
void BALL::MoleculeAssembler::assembleRS |
( |
Atom *& |
start_atom, |
|
|
Atom *& |
assemble_atom, |
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vector< vector< vector< Atom * > > > & |
ringsystems |
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) |
| [private] |
adds a prefabricated ringsystem to the structure diagram
- Parameters:
-
start_atom | the already positioned neighbour-atom of the ringsystem |
assemble_atom | the atom, that belongs to the ringsystem and is a neighbour of start_atom |
ringsystems | all prefabricated ringsystems of the molecule |
void BALL::MoleculeAssembler::assembleSubstituents |
( |
Atom *& |
start_atom, |
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System & |
molecule_sys |
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) |
| [private] |
adds single atoms to the structure diagram
- Parameters:
-
start_atom | the already positioned neighbour-atom of the single atoms |
molecule_sys | System of the input molecule |
static bool BALL::MoleculeAssembler::compareRingsystems |
( |
const vector< vector< Atom * > > & |
x, |
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const vector< vector< Atom * > > & |
y |
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) |
| [static] |
comparator for sorting the ringsystems by their size
- Parameters:
-
void BALL::MoleculeAssembler::updateCFS |
( |
Atom *& |
atom | ) |
[private] |
determines the free space, which is left around an atom to assemble further substituents
- Parameters:
-
Member Data Documentation