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OpenStructure
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#include <coord_group.hh>
coordinate group, for trajectories and such
Definition at line 39 of file coord_group.hh.
| CoordGroupHandle | ( | ) |
create empty, invalid handle
| CoordGroupHandle | ( | CoordSourcePtr | source | ) |
used internally
| void AddFrame | ( | const geom::Vec3List & | clist | ) |
add frame
| void AddFrame | ( | const geom::Vec3List & | clist, |
| const geom::Vec3 & | cell_size, | ||
| const geom::Vec3 & | cell_angles | ||
| ) |
| void AddFrames | ( | const CoordGroupHandle & | cg | ) |
| void ApplyTransform | ( | const geom::Transform & | tf | ) |
apply in-place transform to each coordinate in each frame
| void Capture | ( | ) |
store current atom positions in new frame
| void Capture | ( | uint | frame | ) |
store current atom positions in given frame (must exist)
| 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
1.8.5