StDescriptorsDB
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struct StDescriptorsDB
Container for StDescriptors.
Note
Required Config keys: FORCE STRESS INTERNAL_KEY DSIZE.
Public Functions
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StDescriptorsDB(const StructureDB &stdb, Config &config)
This constructor fully initialise this object
Requires:
StructureDB st to have all nearest neighbours calculated
Config to contain keys: FORCE, STRESS and INTERNAL_KEY DSIZE
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StDescriptors &operator()(const size_t n)
Return reference to the n-th StDescriptors stored by this object
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size_t size() const
Return number of StDescriptors stored
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StDescriptorsDB(const StructureDB &stdb, Config &config)