BALL::RSConstructor Class Reference
class, performing the prefabication of ringsystems (i.e. providing them with relative 2D-coordinates)
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#include <BALL/STRUCTURE/rsConstructor.h>
List of all members.
Public Types |
typedef RingAnalyser::RingInfo | RingInfo |
Public Member Functions |
| RSConstructor () |
| Default-Constructor.
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virtual | ~RSConstructor () |
| Destructor.
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void | constructRS (std::vector< RingInfo > &analysed_rings, Size &i) |
| constructs a ringsystem, providing the atoms with relative 2D-coordinates, starting in the point of origin
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Private Member Functions |
void | buildRegularPolygon (std::vector< Atom * > &ring, Size &z) |
| construct the core-ring as a regular polygon
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void | attachFused (RingInfo &ring_info, std::vector< RingInfo > &ringsystem) |
| attach a fused ring to a (partially) constructed ringsystem
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void | attachBridged (std::vector< Atom * > &ring, std::vector< RingInfo > &ringsystem) |
| attach a bridged ring to a (partially) constructed ringsystem
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void | attachSpiro (RingInfo &ring_info, std::vector< RingInfo > &ringsystem) |
| attach a spiro ring to a (partially) constructed ringsystem
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void | attachTemplate (std::vector< Atom * > &ring) |
| attach a ring template to a (partially) constructed ringsystem (no functionality yet)
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bool | inside (Atom *&test_a, vector< Atom * > &ring) |
| checks, whether an atom has been positioned inside the area of another ring
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Detailed Description
class, performing the prefabication of ringsystems (i.e. providing them with relative 2D-coordinates)
Member Typedef Documentation
Constructor & Destructor Documentation
BALL::RSConstructor::RSConstructor |
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virtual BALL::RSConstructor::~RSConstructor |
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[virtual] |
Member Function Documentation
void BALL::RSConstructor::attachBridged |
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std::vector< Atom * > & |
ring, |
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std::vector< RingInfo > & |
ringsystem | |
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) |
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attach a bridged ring to a (partially) constructed ringsystem
- Parameters:
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| ring_info | the bridged ring |
| ringsystem | the whole ringsystem |
void BALL::RSConstructor::attachFused |
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RingInfo & |
ring_info, |
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std::vector< RingInfo > & |
ringsystem | |
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) |
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attach a fused ring to a (partially) constructed ringsystem
- Parameters:
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| ring_info | the fused ring |
| ringsystem | the whole ringsystem |
void BALL::RSConstructor::attachSpiro |
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RingInfo & |
ring_info, |
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std::vector< RingInfo > & |
ringsystem | |
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) |
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attach a spiro ring to a (partially) constructed ringsystem
- Parameters:
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| ring_info | the spiro ring |
| ringsystem | the whole ringsystem |
void BALL::RSConstructor::attachTemplate |
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std::vector< Atom * > & |
ring |
) |
[private] |
attach a ring template to a (partially) constructed ringsystem (no functionality yet)
- Parameters:
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| ring_info | the template ring |
| ringsystem | the whole ringsystem |
void BALL::RSConstructor::buildRegularPolygon |
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std::vector< Atom * > & |
ring, |
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Size & |
z | |
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) |
| | [private] |
construct the core-ring as a regular polygon
- Parameters:
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| ring | the core ring |
| z | consecutive numbering of the molecule's ringsystems |
void BALL::RSConstructor::constructRS |
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std::vector< RingInfo > & |
analysed_rings, |
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Size & |
i | |
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constructs a ringsystem, providing the atoms with relative 2D-coordinates, starting in the point of origin
- Parameters:
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| analysed_rings | the ringsystem to be constructed |
| i | consecutive numbering of the molecule's ringsystems |
bool BALL::RSConstructor::inside |
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Atom *& |
test_a, |
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vector< Atom * > & |
ring | |
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) |
| | [private] |
checks, whether an atom has been positioned inside the area of another ring
- Parameters:
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| test_a | the atom to be checked |
| ring | the ring to be checked |
- Returns:
- true, if the atom lies inside the ring area, false, if it doesn't