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OpenStructure
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#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) |
| 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) const |
| CoordGroupHandle (CoordSourcePtr source) | |
coordinate group, for trajectories and such
Definition at line 34 of file coord_group.hh.
| CoordGroupHandle | ( | ) |
create empty, invalid handle
| CoordGroupHandle | ( | CoordSourcePtr | source | ) |
| 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 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 |
||
| ) | 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
| 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
| 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
1.8.1.1