class, providing methods for the analysis of the structure of ringsystems More...
#include <BALL/STRUCTURE/ringAnalyser.h>
Classes | |
struct | RingInfo |
Public Types | |
enum | RingType { NONE, TEMPLATE, FUSED, BRIDGED, SPIRO, CORE } |
Public Member Functions | |
RingAnalyser () | |
Default-Constructor. | |
virtual | ~RingAnalyser () |
Destructor. | |
std::vector< RingInfo > | analyseRings (std::vector< std::vector< Atom * > > &ringsystem) |
performs an anylsis of the structure of a ringsystem | |
bool | isInRing (const Atom *atom, std::vector< Atom * > &ring) |
helper-function; determines, whether an atom is part of a certain ring | |
Private Member Functions | |
bool | checkRTD (std::vector< Atom * > &ring) |
interface for a Ring Template Database (RTD), no functionality yet | |
RingType | checkFusedOrBridged (vector< Atom * > &ring, vector< RingInfo > &ringset, bool &first_bridged_to_fused) |
ckecks, if a ring is connected to the ringsystem in fused way, or bridged way | |
RingType | checkSpiro (vector< Atom * > &ring, vector< RingInfo > &ringset) |
ckecks, if a ring is connected to the ringsystem in spiro way |
class, providing methods for the analysis of the structure of ringsystems
BALL::RingAnalyser::RingAnalyser | ( | ) |
Default-Constructor.
virtual BALL::RingAnalyser::~RingAnalyser | ( | ) | [virtual] |
Destructor.
std::vector<RingInfo> BALL::RingAnalyser::analyseRings | ( | std::vector< std::vector< Atom * > > & | ringsystem | ) |
performs an anylsis of the structure of a ringsystem
ringsystem | the ringsystem |
RingType BALL::RingAnalyser::checkFusedOrBridged | ( | vector< Atom * > & | ring, | |
vector< RingInfo > & | ringset, | |||
bool & | first_bridged_to_fused | |||
) | [private] |
ckecks, if a ring is connected to the ringsystem in fused way, or bridged way
ring | the ring, which is to be checked | |
ringset | the ringsystem, which is to be checked | |
first_bridged_to_fused | flag, determines whether the first (if there is one) bridged-ring of a system has already been found |
interface for a Ring Template Database (RTD), no functionality yet
ring | the ring, which is to be checked |
RingType BALL::RingAnalyser::checkSpiro | ( | vector< Atom * > & | ring, | |
vector< RingInfo > & | ringset | |||
) | [private] |
ckecks, if a ring is connected to the ringsystem in spiro way
ring | the ring, which is to be checked | |
ringset | the ringsystem, which is to be checked |