BALL::MoleculeAssembler Class Reference
class,
providing methods for the assembly of a structure diagram
More...
#include <moleculeAssembler.h>
List
of all members.
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Public Member Functions
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MoleculeAssembler () |
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Default-Constructor.
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~MoleculeAssembler () |
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Destructor.
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| void |
assembleMolecule (System &molecule_sys,
vector< vector< vector< Atom * > > >
&ringsystems, vector< vector< Atom * > >
&chains) |
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assembles the structure diagram from
previously prepared fragments
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Static Public Member Functions
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| static bool |
compareRingsystems (const vector< vector<
Atom * >
> &x, const vector< vector< Atom * > >
&y) |
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comparator for sorting the
ringsystems by their size
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Detailed Description
class, providing methods for the
assembly of a structure diagram
Member Function Documentation
| void
BALL::MoleculeAssembler::assembleMolecule |
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System & |
molecule_sys, |
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vector< vector< vector<
Atom *
> > > & |
ringsystems, |
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vector< vector< Atom * > >
& |
chains |
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) |
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assembles the structure diagram from previously prepared
fragments
- Parameters:
-
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molecule_sys |
System of the input
molecule |
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ringsystems |
the prefabricated ringsystems |
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chains |
the chains of the molecule |
| static bool
BALL::MoleculeAssembler::compareRingsystems |
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const vector< vector<
Atom *
> > & |
x, |
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const vector< vector<
Atom *
> > & |
y |
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) |
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[static] |
comparator for sorting the ringsystems by their size
- Parameters:
-
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x |
ringsystem |
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y |
ringsystem |
