IDCM_Methods.py

Meow

Organisms.GA.Predation_Operators.IDCM_Predation_Operator_Scripts.IDCM_Methods.LoD_compare_two_structures(LoD_1, LoD_2, percentage_diff)

This method will determine if these two clusters are structurally similar or not based on the IDCM

Parameters

  • LoD_1 (list of floats) – This is the list of the interatomic distances in cluster 1

  • LoD_2 (list of floats) – This is the list of the interatomic distances in cluster 2

  • percentage_diff (float) – If the differences between all the distances in LoD_1 and LoD_2 are less than this percentage difference, they are the same. If any one difference is greater than this percentage, the two clusters are different.

Returns

If the differences between all the distances in LoD_1 and LoD_2 are less than percentage_diff, they are the same. If any one differences in creater than percentage_diff percent, the two clusters are different.

Return type

bool.

Organisms.GA.Predation_Operators.IDCM_Predation_Operator_Scripts.IDCM_Methods.get_cluster_distance_list(cluster, neighbor_cutoff)

This method give a list of the interatomic distances between evety atom in the cluster.

Parameters

  • cluster (Organisms.GA.Cluster.Cluster) – This is the cluster to get all the interatomic distances between every atom.

  • neighbor_cutoff (float) – If desired, this method can be programmed to not include any distances that are larger than some cutoff value. Given in Angstroms.

Returns

A list of all the interatomic distances between every atom in the cluster.

Return type

float

Organisms.GA.Predation_Operators.IDCM_Predation_Operator_Scripts.IDCM_Methods.get_distance(atom1, atom2)

This gives the distance between two atoms in a cluster.

Returns

The distance between two atoms in a cluster

Return type

float