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d766458 | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 | # Copyright 2025 ByteDance and/or its affiliates.
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
import os
from pxdbench.metrics import Kalign, tmalign
def self_consistency(inputs: dict):
"""
Calculate self-consistency metrics (scTM and scRMSD) for a set of input files.
Args:
inputs (dict): A dictionary where keys are names and values are dictionaries
containing "source_file" and "target_file" keys.
Returns:
dict: A dictionary containing the calculated scTM and scRMSD metrics for each input.
"""
outputs = {}
for name, item in inputs.items():
source_file = item["source_file"]
target_file = item["target_file"]
TMscore, rmsd = None, None
if not os.path.exists(target_file):
print(f"{target_file} does not exist!")
outputs[name] = {"scTM": None, "scRMSD": None}
continue
# Run TMalign
TMscore = tmalign.get_tm_score(source_file, target_file)
# Run Kalign.py
try:
rmsd = Kalign.align_and_calculate_rmsd(source_file, target_file)
rmsd = round(rmsd, 3)
except Exception as e:
print(f"Error running Kalign for {source_file} and {target_file}: {e}")
rmsd = None
outputs[name] = {"scTM": TMscore, "scRMSD": rmsd}
return outputs
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