esta.general.get_similar_configuration_advv
¶
read_data(filename)
¶
read rmsd and xyz file names and tell the similar and different conformations based on rmsd cutoff values
read_energy(filename)
¶
read energies for each conformer
get_cluster_str_energies_part1(output_rmsd_file, energy_file, rmsd_cutoff)
¶
output_rmsd_file reading gives→ rmsd values, xyzfile_names energy_file reading gives→ en, strs_id rmsd_cutoff → cutoff for rmsd above which strs are different
output: array of following values are obtained; specifically similarity array and others ( fname | similarity | rmsd | energies | strID)
get_cluster_str_energies_part2(filename)
¶
given all xyzfilenames, similarStrID (cluster of strs having same almost geometry), energies, and strID; find lowest energy strs in a given cluster of xyzs
first: read the data form similar_configuration_part1.out file