def load_law_data():
global DSL_data
if DSL_data is not None:
return None
global TSCA_data, EINECS_data, SPIN_data, NLP_data
import pandas as pd
import zipfile
folder = os_path_join(os.path.dirname(__file__), 'Law')
# Data is stored as integers to reduce memory usage
DSL_data = pd.read_csv(os.path.join(folder,
'Canada Feb 11 2015 - DSL.csv.gz'),
sep='\t',
index_col=0,
compression='gzip')
TSCA_data = pd.read_csv(os.path.join(folder,
'TSCA Inventory 2016-01.csv.gz'),
sep='\t',
index_col=0,
compression='gzip')
EINECS_data = pd.read_csv(os.path.join(folder, 'EINECS 2015-03.csv.gz'),
index_col=0,
compression='gzip')
SPIN_data = pd.read_csv(os.path.join(folder,
'SPIN Inventory 2015-03.csv.gz'),
compression='gzip',
index_col=0)
NLP_data = pd.read_csv(os.path.join(
folder, 'EC Inventory No Longer Polymers (NLP).csv'),
sep='\t',
index_col=0)
def __init__(
self,
elements=True,
main_db=os_path_join(folder, 'chemical identifiers pubchem large.tsv'),
user_dbs=[
os_path_join(folder, 'chemical identifiers pubchem small.tsv'),
os_path_join(folder, 'chemical identifiers example user db.tsv'),
os_path_join(folder, 'Cation db.tsv'),
os_path_join(folder, 'Anion db.tsv'),
os_path_join(folder, 'Inorganic db.tsv')
]):
'''Construct the database from its parameters, loading all of the files in
`user_dbs`, the periodic table, and defering loading of `main_db`
as it is very large until a search doesn't find a chemical in the smaller
database.
'''
self.pubchem_index = {}
self.smiles_index = {}
self.InChI_index = {}
self.InChI_key_index = {}
self.name_index = {}
self.CAS_index = {}
self.formula_index = {}
self.main_db = main_db
self.user_dbs = user_dbs
self.elements = elements
for db in self.user_dbs:
self.load(db)
self.load_elements()
def load_economic_data():
global HPV_data
if HPV_data is not None:
return None
global _EPACDRDict, _ECHATonnageDict
import pandas as pd
import zipfile
folder = os_path_join(os.path.dirname(__file__), 'Law')
'''OECD are chemicals produced by and OECD members in > 1000 tonnes/year.'''
HPV_data = pd.read_csv(os.path.join(folder, 'HPV 2015 March 3.csv'),
sep='\t',
index_col=0)
# 13061-29-2 not valid and removed
_ECHATonnageDict = {}
with zipfile.ZipFile(os.path.join(folder,
'ECHA Tonnage Bands.csv.zip')) as z:
with z.open(z.namelist()[0]) as f:
for line in f.readlines():
# for some reason, the file must be decoded to UTF8 first
CAS, band = line.decode("utf-8").strip('\n').split('\t')
if CAS in _ECHATonnageDict:
if band in _ECHATonnageDict[CAS]:
pass
else:
_ECHATonnageDict[CAS].append(band)
else:
_ECHATonnageDict[CAS] = [band]
_EPACDRDict = {}
with open(os.path.join(folder,
'EPA 2012 Chemical Data Reporting.csv')) as f:
'''EPA summed reported chemical usages. In metric tonnes/year after conversion.
Many producers keep their date confidential.
This was originally in terms of lb/year, but rounded to the nearest kg.
'''
next(f)
for line in f:
values = line.rstrip().split('\t')
CAS, manufactured, imported, exported = to_num(values)
_EPACDRDict[CAS] = {
"Manufactured": manufactured / 1000.,
"Imported": imported / 1000.,
"Exported": exported / 1000.
}
'Sanjari', 'Psat_IAPWS', 'dPsat_IAPWS_dT', 'Tsat_IAPWS', 'Psub_Clapeyron',
'Antoine_coeffs_from_point', 'Antoine_AB_coeffs_from_point',
'DIPPR101_ABC_coeffs_from_point'
]
import os
from fluids.constants import R
from fluids.numerics import numpy as np
from math import e
from chemicals.utils import log, exp, sqrt, isnan
from chemicals.utils import PY37, source_path, os_path_join, can_load_data
from chemicals.dippr import EQ101
from chemicals import miscdata
from chemicals.data_reader import register_df_source, data_source
folder = os_path_join(source_path, 'Vapor Pressure')
register_df_source(folder, 'Antoine Collection Poling.tsv')
register_df_source(
folder, 'Table 2-8 Vapor Pressure of Inorganic and Organic Liquids.tsv')
register_df_source(folder,
'Wagner Original McGarry.tsv',
csv_kwargs={
'dtype': {
'A': float,
'B': float,
'C': float,
'D': float,
'Pc': float,
'Tc': float,
'epsilon_Tee_Gotoh_Steward_1', 'epsilon_Tee_Gotoh_Steward_2',
'collision_integral_Neufeld_Janzen_Aziz', 'As_collision', 'Bs_collision',
'Cs_collision', 'collision_integral_Kim_Monroe', 'T_star'
]
import os
from fluids.constants import k
from chemicals.utils import exp, log, sin
from chemicals.utils import PY37, source_path, os_path_join, can_load_data
from chemicals.data_reader import (register_df_source, data_source,
retrieve_from_df_dict,
retrieve_any_from_df_dict,
list_available_methods_from_df_dict)
# Register data sources and lazy load them
folder = os_path_join(source_path, 'Viscosity')
register_df_source(folder, 'MagalhaesLJ.tsv')
FLYNN = 'Flynn (1960)'
STIELTHODOS = 'Stiel and Thodos Tc, Zc (1962)'
MAGALHAES = 'Magalhães, Lito, Da Silva, and Silva (2013)'
TEEGOTOSTEWARD1 = 'Tee, Gotoh, and Stewart CSP with Tc (1966)'
TEEGOTOSTEWARD2 = 'Tee, Gotoh, and Stewart CSP with Tc, omega (1966)'
BSLC = 'Bird, Stewart, and Light (2002) critical relation'
BSLB = 'Bird, Stewart, and Light (2002) boiling relation'
BSLM = 'Bird, Stewart, and Light (2002) melting relation'
_LJ_data_loaded = False
def _load_LJ_data():
__all__ = [
'Tt_all_methods', 'Tt_methods', 'Tt', 'Pt_all_methods', 'Pt_methods', 'Pt'
]
import os
from chemicals.utils import mark_numba_incompatible
from chemicals.utils import PY37, source_path, os_path_join, can_load_data
from chemicals.phase_change import Tm
from chemicals.data_reader import (register_df_source, data_source,
retrieve_from_df_dict,
retrieve_any_from_df_dict,
list_available_methods_from_df_dict)
# Register data sources and lazy load them
folder = os_path_join(source_path, 'Triple Properties')
register_df_source(folder, 'Staveley 1981.tsv')
STAVELEY = 'STAVELEY'
MELTING = 'MELTING'
_triple_data_loaded = False
def _load_triple_data():
global triple_data_Staveley, _triple_data_loaded, Tt_sources, Pt_sources
triple_data_Staveley = data_source('Staveley 1981.tsv')
_triple_data_loaded = True
Tt_sources = {
STAVELEY: triple_data_Staveley,
}
In [2]: chemicals.permittivity.permittivity_data_CRC
"""
from __future__ import division
__all__ = ['permittivity_IAPWS']
import os
from fluids.numerics import numpy as np
from fluids.constants import N_A, epsilon_0, k
from chemicals.utils import sqrt, PY37, source_path, os_path_join, can_load_data
from chemicals.data_reader import register_df_source, data_source
folder = os_path_join(source_path, 'Electrolytes')
register_df_source(folder, 'Permittivity (Dielectric Constant) of Liquids.tsv')
_permittivity_data_loaded = False
def _load_permittivity_data():
global _permittivity_data_loaded, permittivity_values_CRC, permittivity_data_CRC
permittivity_data_CRC = data_source(
'Permittivity (Dielectric Constant) of Liquids.tsv')
permittivity_values_CRC = np.array(permittivity_data_CRC.values[:, 1:],
dtype=float)
if PY37:
'RI_to_brix', 'brix_to_RI'
]
from fluids.numerics import interp
from fluids.constants import pi, N_A
from chemicals.utils import mark_numba_incompatible
from chemicals.utils import PY37, source_path, os_path_join, can_load_data
from chemicals.utils import sqrt, isnan
from chemicals.data_reader import (register_df_source, data_source,
retrieve_from_df_dict,
retrieve_any_from_df_dict,
list_available_methods_from_df_dict)
# Register data sources and lazy load them
folder = os_path_join(source_path, 'Misc')
register_df_source(folder,
'CRC Handbook Organic RI.csv',
csv_kwargs={'dtype': {
'RI': float,
'RIT': float
}})
CRC = 'CRC'
_RI_data_loaded = False
def _load_RI_data():
global _RI_data_loaded, RI_data_CRC_organic, RI_sources
RI_data_CRC_organic = data_source('CRC Handbook Organic RI.csv')
from chemicals.utils import ceil, log10, PY37, source_path, os_path_join, can_load_data
from chemicals import heat_capacity
from chemicals.data_reader import (register_df_source, data_source,
retrieve_from_df_dict,
retrieve_any_from_df_dict,
list_available_methods_from_df_dict)
# %% Register data sources and lazy load them
CRC = 'CRC'
YAWS = 'YAWS'
API_TDB_G = 'API_TDB_G'
ATCT_L = 'ATCT_L'
ATCT_G = 'ATCT_G'
TRC = 'TRC'
folder = os_path_join(source_path, 'Reactions')
register_df_source(folder, 'API TDB Albahri Hf (g).tsv')
register_df_source(folder, 'ATcT 1.112 (g).tsv')
register_df_source(folder, 'ATcT 1.112 (l).tsv')
register_df_source(folder, 'Yaws Hf S0 (g).tsv')
_reaction_data_loaded = False
def _load_reaction_data():
global Hfg_API_TDB_data, Hfg_ATcT_data, Hfl_ATcT_data, Hfg_S0g_YAWS_data
global Hfg_sources, Hfl_sources, Hfs_sources
global S0g_sources, S0l_sources, S0s_sources
global _reaction_data_loaded
Hfg_API_TDB_data = data_source('API TDB Albahri Hf (g).tsv')
Hfg_ATcT_data = data_source('ATcT 1.112 (g).tsv')
Hfl_ATcT_data = data_source('ATcT 1.112 (l).tsv')
from __future__ import division
__all__ = [
'check_CAS', 'CAS_from_any', 'MW', 'search_chemical', 'mixture_from_any',
'cryogenics', 'inerts', 'dippr_compounds', 'IDs_to_CASs', 'get_pubchem_db',
'CAS_to_int', 'sorted_CAS_key', 'int_to_CAS'
]
import os
from io import open
from chemicals.utils import PY37, source_path, os_path_join, can_load_data, to_num
from chemicals.elements import (periodic_table, homonuclear_elemental_gases,
charge_from_formula, serialize_formula)
folder = os_path_join(source_path, 'Identifiers')
def check_CAS(CASRN):
"""Checks if a CAS number is valid. Returns False if the parser cannot parse
the given string.
Parameters
----------
CASRN : str
A three-piece, dash-separated set of numbers
Returns
-------
result : bool
Boolean value if CASRN was valid. If parsing fails, return False also.
]
import os
from fluids.numerics import numpy as np
from fluids.constants import R, N_A, pi
from chemicals.utils import log
from chemicals.utils import PY37, source_path, os_path_join, can_load_data
from chemicals import miscdata
from chemicals.data_reader import (register_df_source, data_source,
retrieve_from_df_dict,
retrieve_any_from_df_dict,
list_available_methods_from_df_dict)
### Register data sources and lazy load them
folder = os_path_join(source_path, 'Phase Change')
register_df_source(folder, 'Yaws Boiling Points.tsv')
register_df_source(folder, 'OpenNotebook Melting Points.tsv')
register_df_source(folder,
'Ghazerati Appendix Vaporization Enthalpy.tsv',
csv_kwargs={'dtype': {
'Hvap298': float
}})
register_df_source(folder, 'CRC Handbook Heat of Vaporization.tsv')
register_df_source(folder, 'CRC Handbook Heat of Fusion.tsv')
register_df_source(folder, 'Ghazerati Appendix Sublimation Enthalpy.tsv')
register_df_source(
folder,
'Table 2-150 Heats of Vaporization of Inorganic and Organic Liquids.tsv')
register_df_source(folder, 'VDI PPDS Enthalpies of vaporization.tsv')
register_df_source(folder,
__all__ = ['REFPROP_sigma', 'Somayajulu', 'Jasper',
'Brock_Bird', 'Pitzer_sigma', 'Sastri_Rao', 'Zuo_Stenby',
'sigma_IAPWS',
'Mersmann_Kind_surface_tension', 'API10A32',
'Hakim_Steinberg_Stiel', 'Miqueu', 'Aleem',
'Winterfeld_Scriven_Davis', 'Diguilio_Teja', 'Weinaug_Katz',
'Meybodi_Daryasafar_Karimi']
import os
from fluids.numerics import numpy as np
from fluids.constants import N_A, k
from chemicals.utils import log, exp, sqrt
from chemicals.utils import mixing_simple, PY37, source_path, os_path_join, can_load_data
from chemicals.data_reader import register_df_source, data_source
folder = os_path_join(source_path, 'Interface')
register_df_source(folder, 'MuleroCachadinaParameters.tsv')
register_df_source(folder, 'Jasper-Lange.tsv')
register_df_source(folder, 'Somayajulu.tsv')
register_df_source(folder, 'SomayajuluRevised.tsv')
register_df_source(folder, 'VDI PPDS surface tensions.tsv')
_interface_dfs_loaded = False
def load_interface_dfs():
global _interface_dfs_loaded, sigma_data_Mulero_Cachadina, sigma_values_Mulero_Cachadina
global sigma_data_Jasper_Lange, sigma_values_Jasper_Lange
global sigma_data_Somayajulu, sigma_values_Somayajulu, sigma_data_Somayajulu2
global sigma_values_Somayajulu2, sigma_data_VDI_PPDS_11, sigma_values_VDI_PPDS_11
__all__ = [
'GWP', 'ODP', 'logP', 'GWP_all_methods', 'ODP_all_methods',
'logP_all_methods', 'GWP_methods', 'ODP_methods', 'logP_methods'
]
from chemicals.utils import mark_numba_incompatible
from chemicals.utils import PY37, source_path, os_path_join, can_load_data
from chemicals.data_reader import (register_df_source, data_source,
retrieve_from_df, retrieve_any_from_df,
retrieve_from_df_dict,
retrieve_any_from_df_dict,
list_available_methods_from_df,
list_available_methods_from_df_dict)
### Register data sources and lazy load them
folder = os_path_join(source_path, 'Environment')
register_df_source(folder, 'Official Global Warming Potentials.tsv')
register_df_source(folder, 'Ozone Depletion Potentials.tsv')
register_df_source(folder, 'CRC logP table.tsv')
register_df_source(folder,
'Syrres logP data.csv.gz',
csv_kwargs={'compression': 'gzip'})
_GWP_ODP_data_loaded = False
@mark_numba_incompatible
def _load_GWP_ODP_data():
global _GWP_ODP_data_loaded, GWP_data, ODP_data
global _GWP_keys_by_method, _ODP_keys_by_method
GWP_data = data_source('Official Global Warming Potentials.tsv')
'ideal_gas',
'Goodman',
'Rackett_fit',
'TDE_VDNS_rho',
'PPDS17',
]
import os
from fluids.numerics import np, splev, implementation_optimize_tck
from fluids.constants import R, atm_inv, root_two
from chemicals.utils import log, exp, isnan, sqrt
from chemicals.utils import Vm_to_rho, mixing_simple, mark_numba_incompatible
from chemicals.utils import PY37, source_path, os_path_join, can_load_data
from chemicals.data_reader import data_source, register_df_source
folder = os_path_join(source_path, 'Density')
register_df_source(folder, 'COSTALD Parameters.tsv')
register_df_source(folder, 'Mchaweh SN0 deltas.tsv')
register_df_source(folder, 'Perry Parameters 105.tsv')
register_df_source(folder, 'CRC Liquid Inorganic Constant Densities.tsv')
register_df_source(folder, 'CRC Solid Inorganic Constant Densities.tsv')
register_df_source(folder,
'VDI PPDS Density of Saturated Liquids.tsv',
csv_kwargs={'dtype': {
'rhoc': float
}})
register_df_source(folder,
'CRC Inorganics densties of molten compounds and salts.tsv',
csv_kwargs={'dtype': {
