chemical bond More...
#include <bond_handle.hh>
Inherits GenericPropContainer< BondHandle >.
Public Member Functions | |
BondHandle () | |
BondHandle (const impl::ConnectorImplP &im) | |
void | Apply (EntityVisitor &v) |
void | Apply (EntityViewVisitor &v) |
geom::Vec3 | GetPos () const |
geom::Vec3 | GetOriginalPos () const |
Real | GetLength () const |
unsigned char | GetBondOrder () const |
void | SetBondOrder (unsigned char bo) |
unsigned long | GetHashCode () const |
bool | operator== (const BondHandle &rhs) const |
bool | operator!= (const BondHandle &rhs) const |
const impl::ConnectorImplP & | Impl () const |
impl::ConnectorImplP & | Impl () |
Handle validity | |
operator bool () const | |
bool | IsValid () const |
Atoms involved in bond | |
AtomHandle | GetFirst () const |
AtomHandle | GetSecond () const |
AtomHandle | GetOther (const AtomHandle &a) const |
Protected Member Functions | |
GenericPropContainerImpl * | GpImpl () |
const GenericPropContainerImpl * | GpImpl () const |
void | CheckValidity () const |
Friends | |
class | ConstGenericPropContainer< BondHandle > |
Related Functions | |
(Note that these are not member functions.) | |
bool DLLEXPORT_OST_MOL | BondExists (const AtomHandle &a, const AtomHandle &b) |
chemical bond
Represents a chemical bond between two atoms (GetFirst(), GetSecond()). New bonds are created with EditorBase::Connect().
Definition at line 34 of file bond_handle.hh.
BondHandle | ( | ) |
necessary dummy ctor, creates invalid handle
BondHandle | ( | const impl::ConnectorImplP & | im | ) |
ctor for internal use, in public interface for convenience purposes
void Apply | ( | EntityViewVisitor & | v | ) |
void Apply | ( | EntityVisitor & | v | ) |
entry point for entity visitor
void CheckValidity | ( | ) | const [protected] |
unsigned char GetBondOrder | ( | ) | const |
get the bond order ((1) single, (2) double, (3) triple, (4) aromatic)
AtomHandle GetFirst | ( | ) | const |
Get first atom In python also available as the property first.
These methods return the atoms involved in the bond. No assumptions about the order should be made. With the internal coordinate system enabled, first and second may even be swapped when rebuilding the internal connectivity tree.
unsigned long GetHashCode | ( | ) | const |
unique bond id
Real GetLength | ( | ) | const |
return the length of the bond
geom::Vec3 GetOriginalPos | ( | ) | const |
return midpoint between the two atoms (original coordinates)
AtomHandle GetOther | ( | const AtomHandle & | a | ) | const |
get other atom Returns one of the two atoms that does not match the given one. In python also available as the property other
geom::Vec3 GetPos | ( | ) | const |
return midpoint between the two atoms (transformed coordinates)
AtomHandle GetSecond | ( | ) | const |
get second atom In python also available as the property second
const GenericPropContainerImpl* GpImpl | ( | ) | const [protected] |
GenericPropContainerImpl* GpImpl | ( | ) | [protected] |
impl::ConnectorImplP& Impl | ( | ) | [inline] |
Definition at line 110 of file bond_handle.hh.
const impl::ConnectorImplP& Impl | ( | ) | const [inline] |
Definition at line 106 of file bond_handle.hh.
bool IsValid | ( | ) | const |
check validity of handle
operator bool | ( | ) | const |
check validity of handle
check, whether the bond handle points to a valid bond.
bool operator!= | ( | const BondHandle & | rhs | ) | const |
bool operator== | ( | const BondHandle & | rhs | ) | const |
void SetBondOrder | ( | unsigned char | bo | ) |
set the bond order ((1) single, (2) double, (3) triple, (4) aromatic)
bool DLLEXPORT_OST_MOL BondExists | ( | const AtomHandle & | a, | |
const AtomHandle & | b | |||
) | [related] |
check whether a bond exists, that connects the two atom handles.
This function checks, if a bond between a
and b
exists and returns true if this is the case. In any other case, including when one of a
and b
is an invalid AtomHandle, the method returns false. The function does not check whether there may be a connection involving more than one bond connecting a
and b
friend class ConstGenericPropContainer< BondHandle > [friend] |
Definition at line 37 of file bond_handle.hh.