A_SCM_Methods.py
Meow
A_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 Atom-by-Atom Structural Comparison Method.
- Organisms.GA.SCM_Scripts.A_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.A_SCM_Methods.get_CNA_similarity(cluster_1_CNA, cluster_2_CNA, total_no_of_atoms)
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.A_SCM_Methods.get_single_atomic_CNA_profile_method(cluster, rCut, return_to_queue=False, return_queue=None)
This method will obtain the Atomic 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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