EntityImpl Class Reference

#include <entity_impl.hh>

Inherits ost::GenericPropContainerImpl.

Public Member Functions
	EntityImpl ()
	~EntityImpl ()
EntityImplPtr	Copy ()
Real	GetMass () const
geom::Vec3	GetCenterOfMass () const
geom::Vec3	GetCenterOfAtoms () const
geom::Vec3	GetGeometricCenter () const
geom::Vec3	GetGeometricStart () const
geom::Vec3	GetGeometricEnd () const
geom::Vec3	GetBoundarySize () const
AtomImplPtr	CreateAtom (const ResidueImplPtr &rp, const String &name, const geom::Vec3 &pos, const AtomProp &prop)
ResidueImplPtr	CreateResidue (const ChainImplPtr &cp, const ResNum &n, const ResidueKey &k)
ChainImplPtr	InsertChain (const String &cname)
ChainImplPtr	InsertChain (const ChainImplPtr &chain)
ConnectorImplP	Connect (const AtomImplPtr &first, const AtomImplPtr &second, Real len, Real theta, Real phi, unsigned char bond_order)
TorsionImplP	AddTorsion (const String &name, const AtomImplPtr &a1, const AtomImplPtr &a2, const AtomImplPtr &a3, const AtomImplPtr &a4)
void	TraceDirectionality ()
TorsionImplP	FindTorsion (const AtomImplPtr &a1, const AtomImplPtr &a2, const AtomImplPtr &a3, const AtomImplPtr &a4) const
void	RenameChain (ChainImplPtr chain, const String &new_name)
bool	SetAngle (const AtomImplPtr &a1, const AtomImplPtr &a2, const AtomImplPtr &a3, Real angle)
Real	GetAngle (const AtomImplPtr &a1, const AtomImplPtr &a2, const AtomImplPtr &a3) const
Real	GetAngleXCS (const AtomImplPtr &a1, const AtomImplPtr &a2, const AtomImplPtr &a3) const
Real	GetAngleICS (const AtomImplPtr &a1, const AtomImplPtr &a2, const AtomImplPtr &a3) const
void	UpdateFromICS ()
void	UpdateFromXCS ()
void	Apply (EntityVisitor &v)
void	ApplyTransform (const geom::Mat4 transfmat)
void	SetTransform (const geom::Mat4 transfmat)
void	AttachObserver (const EntityObserverPtr &o)
void	DetachObserver (const EntityObserverPtr &o)
void	NotifyObserver ()
void	UpdateOrganizer ()
AtomImplList	FindWithin (const geom::Vec3 &pos, Real radius) const
EntityView	Select (const EntityHandle &h, const Query &q, QueryFlags flags) const
EntityView	CreateFullView (const EntityHandle &h) const
ChainImplPtr	FindChain (const String &name) const
ResidueImplPtr	FindResidue (const String &chain_name, const ResNum &residue) const
AtomImplPtr	FindAtom (const String &chain_name, const ResNum &residue, const String &atom_name) const
void	Swap (EntityImpl &impl)
int	GetAtomCount () const
int	GetBondCount () const
mol::BondHandleList	GetBondList () const
int	GetResidueCount () const
int	GetChainCount () const
const geom::Mat4 &	GetTransfMatrix () const
const geom::Mat4 &	GetInvTransfMatrix () const
bool	IsTransfIdentity () const
const ChainImplList &	GetChainList () const
ChainImplList &	GetChainList ()
void	DeleteFromConnMap (const ConnectorImplP &conn)
void	DeleteChain (const ChainImplPtr &chain)
void	DeleteAtom (const AtomImplPtr &atom)
void	IncXCSEditorCount ()
void	DecXCSEditorCount ()
void	IncICSEditorCount ()
void	DecICSEditorCount ()
TorsionImplMap &	GetTorsionMap ()
void	UpdateXCSIfNeeded ()
void	UpdateICSIfNeeded ()
void	UpdateOrganizerIfNeeded ()
void	EnableICS ()
bool	HasICS () const
bool	IsXCSDirty () const
void	MarkXCSDirty ()
void	MarkICSDirty ()
void	MarkTraceDirty ()
void	MarkOrganizerDirty ()
void	UpdateTransformedPos ()
const String &	GetName () const
impl::ChainImplList::iterator	GetChain (const String &name)
pointer_it< ChainImplPtr >	GetChainIter (const String &name)
void	SetName (const String &ent_name)

---

Detailed Description

Definition at line 83 of file entity_impl.hh.

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Constructor & Destructor Documentation

EntityImpl

(

)

~EntityImpl

(

)

---

Member Function Documentation

TorsionImplP AddTorsion	(	const String &	name,
		const AtomImplPtr &	a1,
		const AtomImplPtr &	a2,
		const AtomImplPtr &	a3,
		const AtomImplPtr &	a4
	)

void Apply

(

EntityVisitor &

v

)

void ApplyTransform

(

const geom::Mat4

transfmat

)

void AttachObserver

(

const EntityObserverPtr &

o

)

ConnectorImplP Connect	(	const AtomImplPtr &	first,
		const AtomImplPtr &	second,
		Real	len,
		Real	theta,
		Real	phi,
		unsigned char	bond_order
	)

EntityImplPtr Copy

(

)

copy entity

AtomImplPtr CreateAtom	(	const ResidueImplPtr &	rp,
		const String &	name,
		const geom::Vec3 &	pos,
		const AtomProp &	prop
	)

EntityView CreateFullView

(

const EntityHandle &

h

)

const

ResidueImplPtr CreateResidue	(	const ChainImplPtr &	cp,
		const ResNum &	n,
		const ResidueKey &	k
	)

void DecICSEditorCount

(

)

void DecXCSEditorCount

(

)

void DeleteAtom

(

const AtomImplPtr &

atom

)

void DeleteChain

(

const ChainImplPtr &

chain

)

void DeleteFromConnMap

(

const ConnectorImplP &

conn

)

void DetachObserver

(

const EntityObserverPtr &

o

)

void EnableICS

(

)

AtomImplPtr FindAtom	(	const String &	chain_name,
		const ResNum &	residue,
		const String &	atom_name
	)			const

ChainImplPtr FindChain

(

const String &

name

)

const

Get chain by name. Returns an invalid ChainImplPtr if no chain with the given name exists.

ResidueImplPtr FindResidue	(	const String &	chain_name,
		const ResNum &	residue
	)			const

TorsionImplP FindTorsion	(	const AtomImplPtr &	a1,
		const AtomImplPtr &	a2,
		const AtomImplPtr &	a3,
		const AtomImplPtr &	a4
	)			const

Search for torsion.

AtomImplList FindWithin	(	const geom::Vec3 &	pos,
		Real	radius
	)			const

Real GetAngle	(	const AtomImplPtr &	a1,
		const AtomImplPtr &	a2,
		const AtomImplPtr &	a3
	)			const

Real GetAngleICS	(	const AtomImplPtr &	a1,
		const AtomImplPtr &	a2,
		const AtomImplPtr &	a3
	)			const

Real GetAngleXCS	(	const AtomImplPtr &	a1,
		const AtomImplPtr &	a2,
		const AtomImplPtr &	a3
	)			const

int GetAtomCount

(

)

const

Get total number of atoms of all chains belonging to this entity.

int GetBondCount

(

)

const

Get total number of bonds belonging to this entity.

mol::BondHandleList GetBondList

(

)

const

Get list of bonds.

geom::Vec3 GetBoundarySize

(

)

const

geom::Vec3 GetCenterOfAtoms

(

)

const

geom::Vec3 GetCenterOfMass

(

)

const

impl::ChainImplList::iterator GetChain

(

const String &

name

)

int GetChainCount

(

)

const

Get number of chains.

pointer_it<ChainImplPtr> GetChainIter

(

const String &

name

)

ChainImplList& GetChainList

(

)

[inline]

Definition at line 206 of file entity_impl.hh.

const ChainImplList& GetChainList

(

)

const [inline]

Definition at line 204 of file entity_impl.hh.

geom::Vec3 GetGeometricCenter

(

)

const

geom::Vec3 GetGeometricEnd

(

)

const

geom::Vec3 GetGeometricStart

(

)

const

const geom::Mat4& GetInvTransfMatrix

(

)

const

Get inverse transformation matrix.

Real GetMass

(

)

const

const String& GetName

(

)

const

int GetResidueCount

(

)

const

Get total number of residues of all chains belonging to this entity.

TorsionImplMap& GetTorsionMap

(

)

const geom::Mat4& GetTransfMatrix

(

)

const

Get transformation matrix.

bool HasICS

(

)

const

void IncICSEditorCount

(

)

void IncXCSEditorCount

(

)

ChainImplPtr InsertChain

(

const ChainImplPtr &

chain

)

insert a new chain based on parameters of the given chain

The chain will have no residues and atoms

ChainImplPtr InsertChain

(

const String &

cname

)

bool IsTransfIdentity

(

)

const

bool IsXCSDirty

(

)

const

void MarkICSDirty

(

)

void MarkOrganizerDirty

(

)

void MarkTraceDirty

(

)

void MarkXCSDirty

(

)

void NotifyObserver

(

)

void RenameChain	(	ChainImplPtr	chain,
		const String &	new_name
	)

EntityView Select	(	const EntityHandle &	h,
		const Query &	q,
		QueryFlags	flags
	)			const

bool SetAngle	(	const AtomImplPtr &	a1,
		const AtomImplPtr &	a2,
		const AtomImplPtr &	a3,
		Real	angle
	)

void SetName

(

const String &

ent_name

)

void SetTransform

(

const geom::Mat4

transfmat

)

void Swap

(

EntityImpl &

impl

)

void TraceDirectionality

(

)

void UpdateFromICS

(

)

void UpdateFromXCS

(

)

void UpdateICSIfNeeded

(

)

void UpdateOrganizer

(

)

void UpdateOrganizerIfNeeded

(

)

void UpdateTransformedPos

(

)

void UpdateXCSIfNeeded

(

)

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

• stage/include/ost/mol/impl/entity_impl.hh