CoordGroupHandle Class Reference

coordinate group, for trajectories and such More...

#include <coord_group.hh>

Public Member Functions
	CoordGroupHandle ()
EntityHandle	GetEntity () const
uint	GetAtomCount () const
uint	GetFrameCount () const
void	SetFramePositions (uint frame, const std::vector< geom::Vec3 > &clist)
void	CopyFrame (uint frame)
void	Capture ()
void	CaptureInto (int pos)
void	Capture (uint frame)
void	AddFrame (const std::vector< geom::Vec3 > &clist)
void	SetAtomPos (uint frame, AtomHandle atom, const geom::Vec3 &pos)
geom::Vec3	GetAtomPos (uint frame, AtomHandle atom) const
bool	IsValid () const
	operator bool () const
AtomHandleList	GetAtomList () const
CoordFramePtr	GetFrame (uint frame) const
Friends
DLLEXPORT_OST_MOL CoordGroupHandle	CreateCoordGroup (const std::vector< AtomHandle > &)

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Detailed Description

coordinate group, for trajectories and such

Definition at line 35 of file coord_group.hh.

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Constructor & Destructor Documentation

CoordGroupHandle

(

)

create empty, invalid handle

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Member Function Documentation

void AddFrame

(

const std::vector< geom::Vec3 > &

clist

)

add frame

void Capture

(

uint

frame

)

store current atom positions in given frame (must exist)

void Capture

(

)

store current atom positions in new frame

void CaptureInto

(

int

pos

)

void CopyFrame

(

uint

frame

)

copy atom positions of given frame to stored atoms in entity

uint GetAtomCount

(

)

const

number of atoms per frame

AtomHandleList GetAtomList

(

)

const

geom::Vec3 GetAtomPos	(	uint	frame,
		AtomHandle	atom
	)			const

retrieve an indidivial atom position in the given frame

EntityHandle GetEntity

(

)

const

return trajectories entity handle

CoordFramePtr GetFrame

(

uint

frame

)

const

uint GetFrameCount

(

)

const

number of frames

bool IsValid

(

)

const

check for handle validity

operator bool

(

)

const

whether the handle is valid

void SetAtomPos	(	uint	frame,
		AtomHandle	atom,
		const geom::Vec3 &	pos
	)

set an indidivial atom position in the given frame

void SetFramePositions	(	uint	frame,
		const std::vector< geom::Vec3 > &	clist
	)

assign positions to the given frame - order and count must match initial atomlist

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Friends And Related Function Documentation

DLLEXPORT_OST_MOL CoordGroupHandle CreateCoordGroup

(

const std::vector< AtomHandle > &

)

[friend]

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

• stage/include/ost/mol/coord_group.hh