Substitution
2025 July 7, updated
Substitution is an operation in which two different atom types are randomly selected and their positions are substituted.
From version 1.4.1, the functionality to substitute multiple atoms has been implemented. The number of atoms to be substituted is randomly selected from natural numbers up to subs_max.
The default value is subs_max = 3.
- The number of atoms after the substitution is restricted so that it does not fall below the minimum (
ll_nat) and does not exceed the maximum (ul_nat) number of atoms. - Finally, the minimum interatomic distance specified by
mindistis checked, and if there are no issues, the structure is accepted as an offspring.
