pydseamslib.cyoda.assignPrismType

pydseamslib.cyoda.assignPrismType#

pydseamslib.cyoda.assignPrismType(rings: List[List[int]], listPrism: List[int], ringSize: int, ringType: List[ring::strucType], atomTypes: List[int], atomState: List[ring::strucType]) → int#

Assign an atomType (equal to the number of nodes in the ring) given a vector with a list of indices of rings comprising the prisms

Parameters:

  • rings (The vector of vectors containing the primitive rings, of a particular ring size)

  • listPrism (The list of prism blocks found)

  • ringSize (The current ring size or number of nodes in each ring.)

  • ringType (A vector which contains a type for each atom, depending on it's type as classified by the prism identification scheme)

  • atomTypes (A vector which contains a type for each atom, depending on it's type as classified by the prism identification scheme.)

  • atomState (The state of the atom)

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