T_SCM_Methods.py

Meow

T_SCM_Methods.py, Geoffrey Weal, 20/11/2018

This script is designed to include all the methods for performing structural recognition task in terms of the Total Structural Comparison Method.

Organisms.GA.SCM_Scripts.T_SCM_Methods.get_CNA_similarities(input_data)

Get the full similarity profile of the two clusters.

input_data contains two parameters

Parameters:

  • name_1 (int) – Name of the first cluster

  • name_2 (int) – Name of the second cluster

  • cluster_1_CNA_profile ([asap3.analysis.localstructure.FullCNA ,...]) – the full CNA profile of cluster 1 for all values of rCut.

  • cluster_2_CNA_profile ([asap3.analysis.localstructure.FullCNA ,...]) – the full CNA profile of cluster 2 for all values of rCut.

Returns:

returns the name of the two clusters, and the similarity profile.

Return type:

(int, int, list of float)

Organisms.GA.SCM_Scripts.T_SCM_Methods.get_CNA_similarity(cluster_1_CNA, cluster_2_CNA)

Get the similarity for the two clusters at a particular value of rCut.

Parameters:

  • cluster_1_CNA (asap3.analysis.localstructure.FullCNA) – the CNA profile of cluster 1 at rCut

  • cluster_2_CNA (asap3.analysis.localstructure.FullCNA) – the CNA profile of cluster 2 at rCut

  • total_no_of_atoms (int) – The total number of atoms in the cluster

Organisms.GA.SCM_Scripts.T_SCM_Methods.get_single_total_CNA_profile_method(cluster, rCut, return_to_queue=False, return_queue=None)

This method will obtain the Total CNA profile

Parameters:

input_data ((Organisms.GA.Cluster, float)) – Contains the cluster to perform the CNA on at the rCut value rCut.

Returns:

The atomic CNA profile.

Return type:

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