Class PosTrack
object --+
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GeomAnalyzerBase --+
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PosTrack
Class for tracking positions of selected atoms in a trajectory. Pseudo
atoms are included.
Since periodic boundary condition is assumed in the MD simulation, the
atom positions are wrapped back into the simulation box when they move
out of the box. The PosTrack class unwraps the atom positions with
respect to their positions in the previous frame. It can be used when
atom positions need to be tracked over time, such as diffusion.
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_postcalc(self,
calc,
*_)
Result is a new frame with selected atoms unwrapped with respect to
previous frame, if previous frame exists. |
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Inherited from GeomAnalyzerBase:
__call__
Inherited from object:
__delattr__,
__format__,
__getattribute__,
__hash__,
__new__,
__reduce__,
__reduce_ex__,
__repr__,
__setattr__,
__sizeof__,
__str__,
__subclasshook__
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__init__(self,
msys_model,
cms_model,
asl=None,
gids=None)
(Constructor)
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Refer to the docstring of Com.__init__.
- Overrides:
object.__init__
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_postcalc(self,
calc,
*_)
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Result is a new frame with selected atoms unwrapped with respect to
previous frame, if previous frame exists. Otherwise it is a copy of the
input frame.
- Overrides:
GeomAnalyzerBase._postcalc
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