Adaptive trust levels #495
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njzjz
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Aug 11, 2021
Cloudac7
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* support adaptive trust level * update README * fix bugs in readme * adaptive lower trust level support percentage of total number of frames Co-authored-by: Han Wang <wang_han@iapcm.ac.cn>
njzjz
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| fp_rest_failed.append([tt, cc, jj]) | ||
| counter['failed'] += len(idx_rest_failed) | ||
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| return fp_rest_accurate, fp_candidate, fp_rest_failed, counter |
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fp_rest_accurate and fp_rest_failed are unbounded when detailed_report_make_fp is False
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expected to be []s ?
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Any value is fine as they are not used anywhere else.
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Adaptively determines lower trust levels. In the input file one set the following keys to enable the adaptive trust levels.
Note that with
model_devi_adapt_trust_lo == truethemodel_devi_f_trust_loandmodel_devi_v_trust_lowill be ignored.For each system, the
dpgenmakes two sets:model_devi_f_trust_hi, selectmax(model_devi_numb_candi_f, model_devi_perc_candi_f*n_frames)frames with largest force model deviation.model_devi_v_trust_hi, selectmax(model_devi_numb_candi_v, model_devi_perc_candi_v*n_frames)frames with largest virial model deviation.and then unite the two sets as the candidate set. The lowest model deviations of the candidate set are treated as lower trust levels.
The adapted lower trust levels are printed so the convergence of
dpgencan be checked as the change of lower levels in iterations.