Révision 8af49f6d modules/dos_input.py
| b/modules/dos_input.py | ||
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| 290 | 290 |
return molec_file |
| 291 | 291 |
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| 292 | 292 |
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| 293 |
def get_cluster_magns(): |
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| 294 |
clust_magns_vals = ['energy', 'moi'] |
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cluster_magns_str = dos_inp.get('Isolated', 'cluster_magns',
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fallback='energy') |
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cluster_magns_str.replace(',', ' ').replace(';', ' ')
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cluster_magns = cluster_magns_str.split(' ')
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cluster_magns = [m.lower() for m in cluster_magns] |
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for m in cluster_magns: |
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check_expect_val(m, clust_magns_vals) |
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return cluster_magns |
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| 305 | 293 |
def get_num_conformers(): |
| 306 | 294 |
err_msg = num_error % ('num_conformers', 'positive integer')
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| 307 | 295 |
num_conformers = try_command(dos_inp.getint, [(ValueError, err_msg)], |
| ... | ... | |
| 439 | 427 |
return molec_neigh_ctrs |
| 440 | 428 |
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| 441 | 429 |
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def get_select_magns(): |
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select_magns_vals = ['energy', 'moi'] |
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select_magns_str = dos_inp.get('Screening', 'select_magns',
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fallback='energy') |
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select_magns_str.replace(',', ' ').replace(';', ' ')
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select_magns = select_magns_str.split(' ')
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select_magns = [m.lower() for m in select_magns] |
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for m in select_magns: |
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check_expect_val(m, select_magns_vals) |
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return select_magns |
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| 442 | 442 |
def get_surf_norm_vect(): |
| 443 | 443 |
import numpy as np |
| 444 | 444 |
err = "'surf_norm_vect' must be either a 3 component vector or 'x', 'y' " \ |
| ... | ... | |
| 623 | 623 |
return_vars['molec_file'] = get_molec_file() |
| 624 | 624 |
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| 625 | 625 |
# Facultative options (Default/Fallback value present) |
| 626 |
return_vars['cluster_magns'] = get_cluster_magns() |
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| 627 | 626 |
return_vars['num_conformers'] = get_num_conformers() |
| 628 | 627 |
# return_vars['num_prom_cand'] = get_num_prom_cand() |
| 629 | 628 |
# return_vars['iso_rmsd'] = get_iso_rmsd() |
| ... | ... | |
| 655 | 654 |
raise ValueError(err) |
| 656 | 655 |
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| 657 | 656 |
# Facultative options (Default value present) |
| 657 |
return_vars['select_magns'] = get_select_magns() |
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| 658 | 658 |
return_vars['surf_norm_vect'] = get_surf_norm_vect() |
| 659 | 659 |
return_vars['try_disso'] = get_try_disso() |
| 660 | 660 |
return_vars['ads_algo'] = get_ads_algo() |
Formats disponibles : Unified diff