Révision 082685ad modules/isolated.py
| b/modules/isolated.py | ||
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import numpy as np |
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import rdkit.Chem.AllChem as Chem |
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from modules.calculation import check_finished_calcs |
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from modules.refinement import select_confs |
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from modules.formats import collect_coords |
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logger = logging.getLogger('DockOnSurf')
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| ... | ... | |
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logger.error(err_msg) |
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raise ValueError(err_msg) |
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run_calc('isolated', inp_vars, ase_atms_list)
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logger.info('Finished the procedures for the isolated molecule section.')
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finished_calcs, unfinished_calcs = check_finished_calcs('isolated',
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inp_vars['code']) |
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conf_list = collect_coords(finished_calcs, inp_vars['code'], 'isolated', |
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inp_vars['special_atoms']) |
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most_stable_conf = select_confs(conf_list, finished_calcs, 0, |
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inp_vars['code'])[0] |
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logger.info('Finished the procedures for the isolated molecule section. '
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f'Most stable conformers is {most_stable_conf}.')
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