#include <atom_base.hh>

Inherits GenericPropContainer< AtomBase >.

Public Member Functions
	AtomBase ()

	AtomBase (const impl::AtomImplPtr &impl)

const String &	GetName () const

void	SetName (const String &atom_name)

const geom::Vec3 &	GetPos () const

const geom::Vec3 &	GetOriginalPos () const

geom::Vec3	GetAltPos (const String &alt_group) const

Real	GetAltBFactor (const String &alt_group) const

Real	GetAltOcc (const String &alt_group) const

std::vector< String >	GetAltGroupNames () const

String	GetQualifiedName () const

String	GetStringProperty (Prop::ID prop_id) const

Real	GetFloatProperty (Prop::ID prop_id) const

int	GetIntProperty (Prop::ID prop_id) const

unsigned long	GetIndex () const

Real	GetRadius () const

const String &	GetElement () const

bool	IsHetAtom () const

Real	GetBFactor () const

void	SetBFactor (Real factor)

void	SetOccupancy (Real occ)

void	SetCharge (Real charge)

void	SetMass (Real mass)

void	SetHetAtom (bool het)

void	SetRadius (Real radius)

void	SetIndex (const unsigned long index)

const geom::Mat3 &	GetAnisou () const

void	SetAnisou (const geom::Mat3 &anisou)

Real	GetMass () const

Real	GetCharge () const

Real	GetOccupancy () const

const impl::AtomImplPtr &	Impl () const

impl::AtomImplPtr &	Impl ()

void	SetElement (const String &element)

Handle validity
	operator bool () const

bool	IsValid () const

Public Member Functions inherited from GenericPropContainer< AtomBase >
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< AtomBase >
bool	HasProp (const String &key) const

String	GetPropAsString (const String &key) const

String	GetStringProp (const String &key) const

String	GetStringProp (const String &key, const String &def) const

Real	GetFloatProp (const String &key) const

Real	GetFloatProp (const String &key, Real def) const

int	GetIntProp (const String &key) const

int	GetIntProp (const String &key, int def) const

bool	GetBoolProp (const String &key) const

bool	GetBoolProp (const String &key, bool def) const

geom::Vec3	GetVec3Prop (const String &key) const

std::map< String, GenericPropValue >	GetPropMap () const

std::vector< String >	GetPropList () const

Protected Member Functions
GenericPropContainerImpl *	GpImpl ()

const GenericPropContainerImpl *	GpImpl () const

void	CheckValidity () const

Protected Member Functions inherited from ConstGenericPropContainer< AtomBase >
T	gp_get (const String &key) const

T	gp_get (const String &key, const T &def) const

GenericPropContainerImpl *	GetImpl ()

const GenericPropContainerImpl *	GetImpl () const

Protected Attributes
impl::AtomImplPtr	impl_

Friends
class	ConstGenericPropContainer< AtomBase >

Detailed Description

base class for AtomHandle and AtomView

Groups common functionality for AtomView and AtomHandle.

Like ResidueBase residues, chains and entities atoms are generic property containers and may as such store custom properties.

The position of the atoms can be accessed via GetPos(). Note, however that the position of an atom is undefined when there are pending changes of an ICSEditor in buffered edit mode. Before calling GetPos(), ICSEditor::UpdateXCS() should be called explicitly.

Definition at line 44 of file atom_base.hh.

Constructor & Destructor Documentation

AtomBase ( )

AtomBase ( const impl::AtomImplPtr & impl )

Member Function Documentation

void CheckValidity ( ) const

protected

Real GetAltBFactor ( const String & alt_group ) const

std::vector<String> GetAltGroupNames ( ) const

Real GetAltOcc ( const String & alt_group ) const

geom::Vec3 GetAltPos ( const String & alt_group ) const

get alternative atom position

const geom::Mat3& GetAnisou ( ) const

Real GetBFactor ( ) const

Get isotropic temperature factor of atom.

The returned value may be zero for some structures

Real GetCharge ( ) const

get charge

const String& GetElement ( ) const

returns the element name of the atom

Real GetFloatProperty ( Prop::ID prop_id ) const

Get float property by id.

unsigned long GetIndex ( ) const

Get the internal index.

int GetIntProperty ( Prop::ID prop_id ) const

Get int property by id.

Real GetMass ( ) const

get mass of atom

The returned value may be zero

const String& GetName ( ) const

Get atom name.

In Python the atom name may also be accesssed over the property Name

Real GetOccupancy ( ) const

get atom occupancy

const geom::Vec3& GetOriginalPos ( ) const

Get original global position in cartesian coordinates (no entity transformation is applied)

const geom::Vec3& GetPos ( ) const

Get global position in cartesian coordinates with entity transformations applied.

String GetQualifiedName ( ) const

Get qualified name for atom.

The qualified name consists of the atom name as well as a unique residue identifier and chain name. For CA of a glycine with residue number 2 of chain A, the qualified name is "A.GLY2.CA".

Real GetRadius ( ) const

returns the van-der-Waals radius of the atom

String GetStringProperty ( Prop::ID prop_id ) const

Get String property by id.

GenericPropContainerImpl* GpImpl ( )

protected

const GenericPropContainerImpl* GpImpl ( ) const

protected

const impl::AtomImplPtr& Impl ( ) const

get atom implementation.

Intended for internal use.

impl::AtomImplPtr& Impl ( )

get atom implementation

bool IsHetAtom ( ) const

whether the atom is a hetatm

bool IsValid ( ) const

inline

check validity of handle

See Also: operator bool()

Definition at line 60 of file atom_base.hh.

operator bool ( ) const

inline

check validity of handle

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

Note: 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.

Definition at line 57 of file atom_base.hh.

void SetAnisou ( const geom::Mat3 & anisou )

void SetBFactor ( Real factor )

void SetCharge ( Real charge )

void SetElement ( const String & element )

void SetHetAtom ( bool het )

void SetIndex ( const unsigned long index )

void SetMass ( Real mass )

void SetName ( const String & atom_name )

Set atom name.

You are free to set the atom name to whatever you want. You must be aware that certain algorithms and routines rely on proper naming of the atoms. It is thus advised to use IUPAC naming rules.

Parameters

atom_name is the new atom name.