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Random integer in element_composition range #97

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merged 3 commits into from
Dec 16, 2024
Merged

Random integer in element_composition range #97

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e7e57cb
modify adaption to desired element_composition such that a random int…
marcelmbn Dec 15, 2024
7112ffc
remove dev printing statement
marcelmbn Dec 15, 2024
9a766e9
Merge branch 'main' into feat/random_occurrence
marcelmbn Dec 16, 2024
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14 changes: 10 additions & 4 deletions src/mindlessgen/molecules/generate_molecule.py
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Original file line number Diff line number Diff line change
Expand Up @@ -325,10 +325,16 @@ def check_composition():
# CAUTION: The setting to min/max count may violate the metal count restrictions
for elem, count_range in cfg.element_composition.items():
min_count, max_count = count_range
if min_count is not None and natoms[elem] < min_count:
natoms[elem] = min_count
elif max_count is not None and natoms[elem] > max_count:
natoms[elem] = max_count
# define the random number of atoms to be added
if min_count is None:
min_count = 0
if max_count is None:
max_count = cfg.max_num_atoms
# 50 % of the maximally allowed number of atoms
added_atoms_from_composition = rng.integers(
low=min_count, high=max_count, endpoint=True
)
natoms[elem] = added_atoms_from_composition

### ACTUAL WORKFLOW START ###
# Add a random number of atoms of random types
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