#include <coord_group.hh>

Public Member Functions
	CoordGroupHandle ()

	CoordGroupHandle (CoordSourcePtr source)

EntityHandle	GetEntity () const

uint	GetAtomCount () const

uint	GetFrameCount () const

float	GetDelta () const

void	SetDelta (float d)

float	GetStartTime () const

void	SetStartTime (float t)

void	SetFramePositions (uint frame, const geom::Vec3List &clist)

void	SetFrameCellSize (uint frame, const geom::Vec3 &size)

geom::Vec3List	GetFramePositions (uint frame)

void	CopyFrame (uint frame)

void	Capture ()

void	CaptureInto (int pos)

void	Capture (uint frame)

void	AddFrame (const geom::Vec3List &clist)

void	AddFrame (const geom::Vec3List &clist, const geom::Vec3 &cell_size, const geom::Vec3 &cell_angles)

void	AddFrames (const CoordGroupHandle &cg)

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

CoordFrame	GetFrame2 (uint frame)

CoordGroupHandle	Filter (const EntityView &selected, int first=0, int last=-1, int stride=1) const

void	ApplyTransform (const geom::Transform &tf)

Detailed Description

coordinate group, for trajectories and such

Definition at line 39 of file coord_group.hh.

Constructor & Destructor Documentation

◆ CoordGroupHandle() [1/2]

CoordGroupHandle ( )

create empty, invalid handle

◆ CoordGroupHandle() [2/2]

CoordGroupHandle ( CoordSourcePtr source )

used internally

Member Function Documentation

◆ AddFrame() [1/2]

void AddFrame ( const geom::Vec3List & clist )

add frame

◆ AddFrame() [2/2]

void AddFrame	(	const geom::Vec3List &	clist,
		const geom::Vec3 &	cell_size,
		const geom::Vec3 &	cell_angles
	)

◆ AddFrames()

void AddFrames ( const CoordGroupHandle & cg )

◆ ApplyTransform()

void ApplyTransform ( const geom::Transform & tf )

apply in-place transform to each coordinate in each frame

◆ Capture() [1/2]

void Capture ( )

store current atom positions in new frame

◆ Capture() [2/2]

void Capture ( uint frame )

store current atom positions in given frame (must exist)

◆ CaptureInto()

void CaptureInto ( int pos )

◆ CopyFrame()

void CopyFrame ( uint frame )

copy atom positions of given frame to stored atoms in entity

◆ Filter()

CoordGroupHandle Filter	(	const EntityView &	selected,
		int	first = `0`,
		int	last = `-1`,
		int	stride = `1`
	)		const

return a filtered coord group, containing only the atoms in the view

◆ GetAtomCount()

uint GetAtomCount ( ) const

number of atoms per frame

◆ GetAtomList()

AtomHandleList GetAtomList ( ) const

◆ GetAtomPos()

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

retrieve an indidivial atom position in the given frame

◆ GetDelta()

float GetDelta ( ) const

time in ps between frames, default 0.0

◆ GetEntity()

EntityHandle GetEntity ( ) const

return trajectories entity handle

◆ GetFrame()

CoordFramePtr GetFrame ( uint frame ) const

◆ GetFrame2()

CoordFrame GetFrame2 ( uint frame )

◆ GetFrameCount()

uint GetFrameCount ( ) const

number of frames

◆ GetFramePositions()

geom::Vec3List GetFramePositions ( uint frame )

get the positions of all the atoms in the given frame

◆ GetStartTime()

float GetStartTime ( ) const

start time in ps, default 0.0

◆ IsValid()

bool IsValid ( ) const

check for handle validity

◆ operator bool()

operator bool ( ) const

whether the handle is valid

◆ SetAtomPos()

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

set an indidivial atom position in the given frame

◆ SetDelta()

void SetDelta ( float d )

set time between each frame in ps

◆ SetFrameCellSize()

void SetFrameCellSize	(	uint	frame,
		const geom::Vec3 &	size
	)

set cell size for the given frame

◆ SetFramePositions()

void SetFramePositions	(	uint	frame,
		const geom::Vec3List &	clist
	)

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

◆ SetStartTime()

void SetStartTime ( float t )

set start time in ps

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

build-dev-doc/stage/include/ost/mol/coord_group.hh

Public Member Functions