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 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

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

set cell size for the given frame

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

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

void SetStartTime ( float  t  ) 

set start time in ps


The documentation for this class was generated from the following file:
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Generated on 6 Dec 2017 for OpenStructure by  doxygen 1.6.1