| derivList | index derivList.py |
container for atomic derivative information.
An object which contains derivatives with respect to atomic position.
Notes on derivLists of EnsembleSimulations:
they share their derivList w/ their member() and subSim()
while other EnsembleMemberSimulations have their derivLists initialized,
these derivLists are generally not used.
constructor:
DerivList()
Methods
init(simulation) - allocate and zero array corresponding to the specified
simulation.Simulation.
clear() - zero out all existing arrays.
get(simulation) - returns a cdsVector.CDSVector_Vec3 corresponding
to the derivatives of coordinates in the specified
simulation.Simulation.
# This file was created automatically by SWIG.
# Don't modify this file, modify the SWIG interface instead.
# This file is compatible with both classic and new-style classes.
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| __package__ = None pyXplorHelp = Type help() for interactive help, or help(object) for help about object. | ||