StDescriptorsDB

struct StDescriptorsDB

Container for StDescriptors.

Note

Required tadah::core::Context keys: FORCE STRESS INTERNAL_KEY DSIZE.

Public Functions

StDescriptorsDB(const StructureDB &stdb, tadah::core::Context &context)

This constructor fully initialise this object

Requires:

• StructureDB st to have all nearest neighbours calculated

• tadah::core::Context to contain keys: FORCE, STRESS and INTERNAL_KEY DSIZE

StDescriptors &operator()(const size_t n)

Return reference to the n-th StDescriptors stored by this object

size_t size() const

Return number of StDescriptors stored

void add(const StDescriptors &st_d)

Add StDescriptors to DB