CoordGroupHandle Class Reference

coordinate group, for trajectories and such More...

#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 std::vector< geom::Vec3 > &clist)
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)

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Detailed Description

coordinate group, for trajectories and such

Definition at line 39 of file coord_group.hh.

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Constructor & Destructor Documentation

CoordGroupHandle

(

)

create empty, invalid handle

CoordGroupHandle

(

CoordSourcePtr

source

)

used internally

---

Member Function Documentation

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

void AddFrame

(

const geom::Vec3List &

clist

)

add frame

void AddFrames

(

const CoordGroupHandle &

cg

)

void ApplyTransform

(

const geom::Transform &

tf

)

apply in-place transform to each coordinate in each 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

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

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

float GetDelta

(

)

const

time in ps between frames, default 0.0

EntityHandle GetEntity

(

)

const

return trajectories entity handle

CoordFramePtr GetFrame

(

uint

frame

)

const

CoordFrame GetFrame2

(

uint

frame

)

uint GetFrameCount

(

)

const

number of frames

geom::Vec3List GetFramePositions

(

uint

frame

)

get the positions of all the atoms in the given frame

float GetStartTime

(

)

const

start time in ps, default 0.0

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 SetDelta

(

float

d

)

set time between each frame in ps

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

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

void SetStartTime

(

float

t

)

set start time in ps

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

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