41 lines
1.0 KiB
Python
Executable File
41 lines
1.0 KiB
Python
Executable File
#!/usr/bin/env python3
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import glob
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import os
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from auto_namd_python.job import get_next_job, get_jobs_from_path, create_job_instances
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from auto_namd_python.simulate import Simulate
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from auto_namd_python.functions import abs_path, parser
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def main(jobs_path, ffs_path, steps, namdbin, params):
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jobs_path = abs_path(jobs_path)
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job_dirs_l = get_jobs_from_path(jobs_path)
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jobs = create_job_instances(job_dirs_l)
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job = get_next_job(jobs)
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job.prepare_sim(ffs_path, steps)
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job.info()
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Simulate(job, namdbin, params)
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if __name__ == '__main__':
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args = parser()
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if args.jobs_path is not None and os.path.isdir(args.jobs_path):
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jobs_path = args.jobs_path
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else:
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jobs_path = '/home/bryan/MD/CFTR/4-jobs'
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if args.namd_params is not None:
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params = args.namd_params
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else:
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params = '+p7'
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main(jobs_path=jobs_path,
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ffs_path='/home/bryan/MD/CFTR/0-forcefields',
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steps=1000000,
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namdbin='/home/bryan/bin/namd2',
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params=params)
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