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GroupCatalogue to make group dicts, hikari.typing, a->e
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| Original file line number | Diff line number | Diff line change |
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| @@ -0,0 +1,85 @@ | ||
| from copy import deepcopy | ||
| import pickle | ||
| import re | ||
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| import numpy as np | ||
| import pandas as pd | ||
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| from hikari.utility.typing import PathLike | ||
| from hikari.symmetry.group import Group | ||
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| class GroupCatalogue: | ||
| """Manage generating and mappings of point and space groups""" | ||
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| REST_COL_FORMAT = {'n:c': '7.7s', 'HM-short': '9.9s', | ||
| #'Schoenflies': '7.7s', | ||
| 'Hall': '14.14s'} | ||
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| def __init__(self, table: pd.DataFrame) -> 'GroupCatalogue': | ||
| has_colon = table['n:c'].str.contains(':') | ||
| table['n:c0'] = table['n:c'] | ||
| table.loc[~has_colon, 'n:c0'] = table.loc[~has_colon, 'n:c'] + ':0' | ||
| table[['number', 'setting']] = table['n:c'].str.split(':', expand=True) | ||
| table['number'] = table['number'].astype(int) | ||
| if 'group' not in table.columns: | ||
| table['group'] = [Group.from_hall_symbol(h) for h in table['Hall']] | ||
| if 'HM-short' not in table.columns: | ||
| table['HM-short'] = table['HM'].str.replace('_', '') | ||
| if 'HM-simple' not in table.columns: | ||
| colon = table['HM'].str.contains(':') | ||
| gsm = Group.System.monoclinic | ||
| m = np.array([g.system == gsm for g in table['group']]) | ||
| table['HM-simple'] = table['HM-short'] | ||
| table.loc[colon, 'HM-simple'] = \ | ||
| table.loc[colon, 'HM-simple'].str.replace(r'\:.', '', regex=True) | ||
| table.loc[m, 'HM-simple'] = table.loc[m, 'HM'].str.replace('_1', '') | ||
| table['HM-simple'] = table['HM-simple'].str.replace('_', '') | ||
| if 'standard' not in table.columns: | ||
| table['standard'] = table['number'].rolling(2).var() != 0 | ||
| self.table: pd.DataFrame = table | ||
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| @classmethod | ||
| def _from_ssv(cls, ssv_path: PathLike) -> 'GroupCatalogue': | ||
| """Generate a `GroupCatalogue` from a .ssv file""" | ||
| with open(ssv_path, 'r') as ssv_file: | ||
| table = pd.read_csv(ssv_file, comment='#', delim_whitespace=True) | ||
| return cls(table) | ||
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| @classmethod | ||
| def _from_pickle(cls, pickle_path: PathLike) -> 'GroupCatalogue': | ||
| """Load a `GroupCatalogue` from a .pickle file""" | ||
| with open(pickle_path, 'br') as pickle_file: | ||
| new = pickle.load(pickle_file) | ||
| if isinstance(new, cls): | ||
| return new | ||
| else: | ||
| raise TypeError(f'Loaded pickle is not instance of {cls}') | ||
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| def _as_rest_table(self, txt_path: PathLike) -> None: | ||
| """Write an instant of `GroupCatalogue` to a .txt file as ReST table""" | ||
| r = self.REST_COL_FORMAT | ||
| field_len_re = re.compile('^(\d*)(?:\.\d+)?[a-z]*$') | ||
| field_lens = [int(field_len_re.match(v).group(1)) for v in r.values()] | ||
| sep = '+-' + '-+-'.join(['-' * f for f in field_lens]) + '-+' | ||
| fmt = '| ' + ' | '.join([f'{{:{f}.{f}s}}' for f in field_lens]) + ' |' | ||
| lines = [fmt.format(*r.keys())] | ||
| for t in self.table[list(r.keys())].itertuples(index=False): | ||
| lines.append(fmt.format(*t)) | ||
| rest = sep + '\n' + ('\n' + sep + '\n').join(lines) + '\n' + sep | ||
| with open(txt_path, 'w') as txt_file: | ||
| txt_file.write(rest) | ||
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| def _to_pickle(self, pickle_path: PathLike) -> None: | ||
| """Dump an instance of self to a .pickle file""" | ||
| with open(pickle_path, 'bw') as pickle_file: | ||
| pickle.dump(self, file=pickle_file) | ||
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| @property | ||
| def standard(self) -> 'GroupCatalogue': | ||
| standard = deepcopy(self.table[self.table['standard']]).reset_index() | ||
| return self.__class__(standard) | ||
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| def export_dict(self, col: str) -> dict: | ||
| exported = self.table[[col, 'group']] | ||
| return {r[0]: r[1] for r in exported.itertuples(index=False)} |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,5 @@ | ||
| import os | ||
| import typing | ||
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| PathLike = typing.Union[str, bytes, os.PathLike] |