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