# -*- coding: utf-8 -*-
###########################################################################
# Copyright (c), The AiiDA team. All rights reserved. #
# This file is part of the AiiDA code. #
# #
# The code is hosted on GitHub at https://github.com/aiidateam/aiida-core #
# For further information on the license, see the LICENSE.txt file #
# For further information please visit http://www.aiida.net #
###########################################################################
# pylint: disable=no-self-use
""""Implementation of `DbImporter` for the COD database."""
from aiida.tools.dbimporters.baseclasses import CifEntry, DbImporter, DbSearchResults
[docs]class CodDbImporter(DbImporter):
"""
Database importer for Crystallography Open Database.
"""
[docs] def _int_clause(self, key, alias, values):
"""
Returns SQL query predicate for querying integer fields.
"""
for value in values:
if not isinstance(value, int) and not isinstance(value, str):
raise ValueError(f"incorrect value for keyword '{alias}' only integers and strings are accepted")
return f"{key} IN ({', '.join(str(int(i)) for i in values)})"
[docs] def _str_exact_clause(self, key, alias, values):
"""
Returns SQL query predicate for querying string fields.
"""
clause_parts = []
for value in values:
if not isinstance(value, int) and not isinstance(value, str):
raise ValueError(f"incorrect value for keyword '{alias}' only integers and strings are accepted")
if isinstance(value, int):
value = str(value)
clause_parts.append(f"'{value}'")
return f"{key} IN ({', '.join(clause_parts)})"
[docs] def _str_exact_or_none_clause(self, key, alias, values):
"""
Returns SQL query predicate for querying string fields, allowing
to use Python's "None" in addition.
"""
if None in values:
values_now = []
for value in values:
if value is not None:
values_now.append(value)
if values_now:
clause = self._str_exact_clause(key, alias, values_now)
return f'{clause} OR {key} IS NULL'
return f'{key} IS NULL'
return self._str_exact_clause(key, alias, values)
[docs] def _str_fuzzy_clause(self, key, alias, values):
"""
Returns SQL query predicate for fuzzy querying of string fields.
"""
clause_parts = []
for value in values:
if not isinstance(value, int) and not isinstance(value, str):
raise ValueError(f"incorrect value for keyword '{alias}' only integers and strings are accepted")
if isinstance(value, int):
value = str(value)
clause_parts.append(f"{key} LIKE '%{value}%'")
return ' OR '.join(clause_parts)
[docs] def _composition_clause(self, _, alias, values):
"""
Returns SQL query predicate for querying elements in formula fields.
"""
clause_parts = []
for value in values:
if not isinstance(value, str):
raise ValueError(f"incorrect value for keyword '{alias}' only strings are accepted")
clause_parts.append(f"formula REGEXP ' {value}[0-9 ]'")
return ' AND '.join(clause_parts)
[docs] def _double_clause(self, key, alias, values, precision):
"""
Returns SQL query predicate for querying double-valued fields.
"""
for value in values:
if not isinstance(value, int) and not isinstance(value, float):
raise ValueError(f"incorrect value for keyword '{alias}' only integers and floats are accepted")
return ' OR '.join(f'{key} BETWEEN {d - precision} AND {d + precision}' for d in values)
length_precision = 0.001
angle_precision = 0.001
volume_precision = 0.001
temperature_precision = 0.001
pressure_precision = 1
[docs] def _length_clause(self, key, alias, values):
"""
Returns SQL query predicate for querying lattice vector lengths.
"""
return self._double_clause(key, alias, values, self.length_precision)
[docs] def _angle_clause(self, key, alias, values):
"""
Returns SQL query predicate for querying lattice angles.
"""
return self._double_clause(key, alias, values, self.angle_precision)
[docs] def _volume_clause(self, key, alias, values):
"""
Returns SQL query predicate for querying unit cell volume.
"""
return self._double_clause(key, alias, values, self.volume_precision)
[docs] def _temperature_clause(self, key, alias, values):
"""
Returns SQL query predicate for querying temperature.
"""
return self._double_clause(key, alias, values, self.temperature_precision)
[docs] def _pressure_clause(self, key, alias, values):
"""
Returns SQL query predicate for querying pressure.
"""
return self._double_clause(key, alias, values, self.pressure_precision)
_keywords = {
'id': ['file', _int_clause],
'element': ['element', _composition_clause],
'number_of_elements': ['nel', _int_clause],
'mineral_name': ['mineral', _str_fuzzy_clause],
'chemical_name': ['chemname', _str_fuzzy_clause],
'formula': ['formula', _formula_clause],
'volume': ['vol', _volume_clause],
'spacegroup': ['sg', _str_exact_clause],
'spacegroup_hall': ['sgHall', _str_exact_clause],
'a': ['a', _length_clause],
'b': ['b', _length_clause],
'c': ['c', _length_clause],
'alpha': ['alpha', _angle_clause],
'beta': ['beta', _angle_clause],
'gamma': ['gamma', _angle_clause],
'z': ['Z', _int_clause],
'measurement_temp': ['celltemp', _temperature_clause],
'diffraction_temp': ['diffrtemp', _temperature_clause],
'measurement_pressure': ['cellpressure', _pressure_clause],
'diffraction_pressure': ['diffrpressure', _pressure_clause],
'authors': ['authors', _str_fuzzy_clause],
'journal': ['journal', _str_fuzzy_clause],
'title': ['title', _str_fuzzy_clause],
'year': ['year', _int_clause],
'journal_volume': ['volume', _int_clause],
'journal_issue': ['issue', _str_exact_clause],
'first_page': ['firstpage', _str_exact_clause],
'last_page': ['lastpage', _str_exact_clause],
'doi': ['doi', _str_exact_clause],
'determination_method': ['method', _str_exact_or_none_clause]
}
[docs] def __init__(self, **kwargs):
self._db = None
self._cursor = None
self._db_parameters = {'host': 'www.crystallography.net', 'user': 'cod_reader', 'passwd': '', 'db': 'cod'}
self.setup_db(**kwargs)
[docs] def query_sql(self, **kwargs):
"""
Forms a SQL query for querying the COD database using
``keyword = value`` pairs, specified in ``kwargs``.
:return: string containing a SQL statement.
"""
sql_parts = ["(status IS NULL OR status != 'retracted')"]
for key in sorted(self._keywords.keys()):
if key in kwargs:
values = kwargs.pop(key)
if not isinstance(values, list):
values = [values]
sql_parts.append(f'({self._keywords[key][1](self, self._keywords[key][0], key, values)})')
if kwargs:
raise NotImplementedError(f"following keyword(s) are not implemented: {', '.join(kwargs.keys())}")
return f"SELECT file, svnrevision FROM data WHERE {' AND '.join(sql_parts)}"
[docs] def query(self, **kwargs):
"""
Performs a query on the COD database using ``keyword = value`` pairs,
specified in ``kwargs``.
:return: an instance of
:py:class:`aiida.tools.dbimporters.plugins.cod.CodSearchResults`.
"""
query_statement = self.query_sql(**kwargs)
self._connect_db()
results = []
try:
self._cursor.execute(query_statement)
self._db.commit()
for row in self._cursor.fetchall():
results.append({'id': str(row[0]), 'svnrevision': str(row[1])})
finally:
self._disconnect_db()
return CodSearchResults(results)
[docs] def setup_db(self, **kwargs):
"""
Changes the database connection details.
"""
for key in self._db_parameters:
if key in kwargs:
self._db_parameters[key] = kwargs.pop(key)
if len(kwargs.keys()) > 0:
raise NotImplementedError(
"unknown database connection parameter(s): '" + "', '".join(kwargs.keys()) +
"', available parameters: '" + "', '".join(self._db_parameters.keys()) + "'"
)
[docs] def get_supported_keywords(self):
"""
Returns the list of all supported query keywords.
:return: list of strings
"""
return self._keywords.keys()
[docs] def _connect_db(self):
"""
Connects to the MySQL database for performing searches.
"""
try:
import MySQLdb
except ImportError:
import pymysql as MySQLdb
self._db = MySQLdb.connect(
host=self._db_parameters['host'],
user=self._db_parameters['user'],
passwd=self._db_parameters['passwd'],
db=self._db_parameters['db']
)
self._cursor = self._db.cursor()
[docs] def _disconnect_db(self):
"""
Closes connection to the MySQL database.
"""
self._db.close()
[docs]class CodSearchResults(DbSearchResults): # pylint: disable=abstract-method
"""
Results of the search, performed on COD.
"""
_base_url = 'http://www.crystallography.net/cod/'
[docs] def __init__(self, results):
super().__init__(results)
self._return_class = CodEntry
[docs] def __len__(self):
return len(self._results)
[docs] def _get_source_dict(self, result_dict):
"""
Returns a dictionary, which is passed as kwargs to the created
DbEntry instance, describing the source of the entry.
:param result_dict: dictionary, describing an entry in the results.
"""
source_dict = {'id': result_dict['id']}
if 'svnrevision' in result_dict and \
result_dict['svnrevision'] is not None:
source_dict['version'] = result_dict['svnrevision']
return source_dict
[docs] def _get_url(self, result_dict):
"""
Returns an URL of an entry CIF file.
:param result_dict: dictionary, describing an entry in the results.
"""
url = f"{self._base_url + result_dict['id']}.cif"
if 'svnrevision' in result_dict and \
result_dict['svnrevision'] is not None:
return f"{url}@{result_dict['svnrevision']}"
return url
[docs]class CodEntry(CifEntry): # pylint: disable=abstract-method
"""
Represents an entry from COD.
"""
_license = 'CC0'
[docs] def __init__(
self, uri, db_name='Crystallography Open Database', db_uri='http://www.crystallography.net/cod', **kwargs
):
"""
Creates an instance of
:py:class:`aiida.tools.dbimporters.plugins.cod.CodEntry`, related
to the supplied URI.
"""
super().__init__(db_name=db_name, db_uri=db_uri, uri=uri, **kwargs)