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trisyoungs
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As briefly discussed, it is probably worth having a separate Configuration-maker node for each type of crystal cell we're generating (supercell, non-periodic, full species etc.).
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This work aims to encompass much of the existing functionality of the
CIFHandlerandImportCIFDialoginterfaces. It does this via passing a pointer to aCIFContext(which is a node type alias forCIFHandler) between various nodes.Together these form a sort of CIF-node "family".
CIFLoaderNode: Initialises aCIFContextobject and reads into it the contents of a .cif file.CIFConfigurationNode: Recieves and stores aCIFContext *, generating from it the unit cell species, molecular species, supercell species, and supercell configuration as output parametersCIFAtomicOptionsNode,CIFBondingOptionsNode, andCIFNETAOptionsNodeoperate on the context pointer and apply various settings to it (for instanceremoveAtomics,useCIFBondingDefinitions, andsetMoietyRemovalNetaetc.`SetCIFAtomGroupActivitytakes theCIFContext *and allows for activation/deactivation of chosenCIFAssemblyCIFAtomGroupinstances.