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"""Development script to test the algorithms of a given model coordination environments."""
from __future__ import annotations
import itertools
import time
from math import factorial
from random import shuffle
import numpy as np
from pymatgen.analysis.chemenv.coordination_environments.coordination_geometries import AllCoordinationGeometries
from pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder import (
AbstractGeometry,
LocalGeometryFinder,
)
__author__ = "David Waroquiers"
__copyright__ = "Copyright 2012, The Materials Project"
__version__ = "2.0"
__maintainer__ = "David Waroquiers"
__email__ = "david.waroquiers@gmail.com"
__date__ = "Feb 20, 2016"
if __name__ == "__main__":
all_cg = AllCoordinationGeometries()
while True:
cg_symbol = input("Enter symbol of the geometry for which you want to get the explicit permutations : ")
try:
cg = all_cg[cg_symbol]
break
except LookupError:
print("Wrong geometry, try again ...")
continue
lgf = LocalGeometryFinder()
lgf.setup_parameters(structure_refinement=lgf.STRUCTURE_REFINEMENT_NONE)
indices = range(cg.coordination_number)
test = input(
'Enter if you want to test all possible permutations ("all" or "a") or a given number of '
'random permutations (i.e. "25")'
)
if test in ("all", "a"):
perms_iterator = itertools.permutations(indices)
n_perms = factorial(cg.coordination_number)
else:
try:
n_perms = int(test)
except Exception:
raise ValueError(f"Could not turn {test} into integer ...")
perms_iterator = [] # type: ignore[assignment]
for _ in range(n_perms):
shuffle(indices) # type: ignore[arg-type]
perms_iterator.append(list(indices)) # type: ignore[attr-defined]
idx_perm = 1
t1 = time.perf_counter()
for indices_perm in perms_iterator:
lgf.setup_test_perfect_environment(cg_symbol, indices=indices_perm)
lgf.perfect_geometry = AbstractGeometry.from_cg(cg=cg)
points_perfect = lgf.perfect_geometry.points_wocs_ctwocc()
print(f"Perm # {idx_perm}/{n_perms} : ", indices_perm)
algos_results = []
for algo in cg.algorithms:
print(algo)
if algo.algorithm_type == "EXPLICIT_PERMUTATIONS":
raise ValueError("Do something for the explicit ones ... (these should anyway be by far ok!)")
results = lgf.coordination_geometry_symmetry_measures_separation_plane(
coordination_geometry=cg,
separation_plane_algo=algo,
tested_permutations=False,
points_perfect=points_perfect,
)
print("Number of permutations tested : ", len(results[0]))
algos_results.append(min(results[0]))
if not np.isclose(min(results[0]), 0):
print("Following is not 0 ...")
input(results)
print(" => ", algos_results)
idx_perm += 1
t2 = time.perf_counter()
print(
f"Time to test {n_perms} permutations for geometry {cg.name!r} (symbol {cg_symbol!r}) : {t2 - t1:.2f} seconds"
)
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