Public Member Functions | Friends | Related Functions
BondHandle Class Reference

#include <bond_handle.hh>

Inherits GenericPropContainer< BondHandle >.

Public Member Functions

 BondHandle ()
 BondHandle (const impl::ConnectorImplP &im)
Handle validity
 operator bool () const
bool IsValid () const
void Apply (EntityVisitor &v)
void Apply (EntityViewVisitor &v)
- Public Member Functions inherited from GenericPropContainer< BondHandle >
void ClearProps ()
void SetStringProp (const String &key, const String &value)
void SetFloatProp (const String &key, Real value)
void SetIntProp (const String &key, int value)
void SetBoolProp (const String &key, bool value)
void SetVec3Prop (const String &key, geom::Vec3 value)
void RemoveProp (const String &key)
- Public Member Functions inherited from ConstGenericPropContainer< H >
bool HasProp (const String &key) const
String GetPropAsString (const String &key) const
String GetStringProp (const String &key) const
Real GetFloatProp (const String &key) const
int GetIntProp (const String &key) const
bool GetBoolProp (const String &key) const
geom::Vec3 GetVec3Prop (const String &key) const
String GetStringProp (const String &key, const String &def) const
Real GetFloatProp (const String &key, Real def) const
int GetIntProp (const String &key, int def) const
bool GetBoolProp (const String &key, bool def) const
std::map< String, GenericPropValueGetPropMap () const
std::vector< StringGetPropList () const


class ConstGenericPropContainer< BondHandle >

Related Functions

(Note that these are not member functions.)

bool DLLEXPORT_OST_MOL BondExists (const AtomHandle &a, const AtomHandle &b)

Atoms involved in bond

AtomHandle GetFirst () const
AtomHandle GetSecond () const
AtomHandle GetOther (const AtomHandle &a) const
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::ConnectorImplPImpl () const
impl::ConnectorImplPImpl ()
GenericPropContainerImplGpImpl ()
const GenericPropContainerImplGpImpl () const
void CheckValidity () const

Additional Inherited Members

- Protected Member Functions inherited from ConstGenericPropContainer< H >
template<typename T >
gp_get (const String &key) const
template<typename T >
gp_get (const String &key, const T &def) const
GenericPropContainerImplGetImpl ()
const GenericPropContainerImplGetImpl () const

Detailed Description

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.

Constructor & Destructor Documentation

◆ BondHandle() [1/2]

necessary dummy ctor, creates invalid handle

◆ BondHandle() [2/2]

ctor for internal use, in public interface for convenience purposes

Member Function Documentation

◆ Apply() [1/2]

void Apply ( EntityViewVisitor v)

◆ Apply() [2/2]

void Apply ( EntityVisitor v)

entry point for entity visitor

◆ CheckValidity()

void CheckValidity ( ) const

◆ GetBondOrder()

unsigned char GetBondOrder ( ) const

get the bond order ((1) single, (2) double, (3) triple, (4) aromatic)

◆ GetFirst()

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.

◆ GetHashCode()

unsigned long GetHashCode ( ) const

unique bond id

◆ GetLength()

Real GetLength ( ) const

return the length of the bond

◆ GetOriginalPos()

geom::Vec3 GetOriginalPos ( ) const

return midpoint between the two atoms (original coordinates)

◆ GetOther()

AtomHandle GetOther ( const AtomHandle a) const

get other atom Returns one of the two atoms that does not match the given one.

◆ GetPos()

geom::Vec3 GetPos ( ) const

return midpoint between the two atoms (transformed coordinates)

◆ GetSecond()

AtomHandle GetSecond ( ) const

get second atom In python also available as the property second

◆ GpImpl() [1/2]

GenericPropContainerImpl* GpImpl ( )

◆ GpImpl() [2/2]

const GenericPropContainerImpl* GpImpl ( ) const

◆ Impl() [1/2]

impl::ConnectorImplP& Impl ( )

Definition at line 109 of file bond_handle.hh.

◆ Impl() [2/2]

const impl::ConnectorImplP& Impl ( ) const

Definition at line 105 of file bond_handle.hh.

◆ IsValid()

bool IsValid ( ) const

check validity of handle

See also
operator bool()

◆ operator bool()

operator bool ( ) const

check validity of handle

check, whether the bond handle points to a valid bond.

It is an error to use any method other than IsValid, Impl and operator bool() when the handle is invalid. An InvalidHandle exception will be thrown.

◆ operator!=()

bool operator!= ( const BondHandle rhs) const

◆ operator==()

bool operator== ( const BondHandle rhs) const

◆ SetBondOrder()

void SetBondOrder ( unsigned char  bo)

set the bond order ((1) single, (2) double, (3) triple, (4) aromatic)

Friends And Related Function Documentation

◆ BondExists()

bool DLLEXPORT_OST_MOL BondExists ( const AtomHandle a,
const AtomHandle b 

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

◆ ConstGenericPropContainer< BondHandle >

friend class ConstGenericPropContainer< BondHandle >

Definition at line 136 of file bond_handle.hh.

The documentation for this class was generated from the following file: