mirror of
https://github.com/CoolProp/CoolProp.git
synced 2026-04-23 03:00:17 -04:00
61351d449c
* docs: add predefined mixtures table to Mixtures documentation Adds a new section "Predefined mixtures" to Web/fluid_properties/Mixtures.rst listing all 154 predefined mixtures with their components and mole fractions. Each mixture is tested at build time; those that fail (missing binary interaction parameters or not present in the compiled library) are flagged in a Notes column. Also updates the code examples in the new section to use the required .mix suffix, and registers the generation script in the doc build task list. Closes #2711 Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com> * docs: improve predefined mixtures table error messages and auto-count - Replace CAS numbers with fluid names in binary interaction parameter errors - Detect and report missing pure fluids by name - Distinguish 'not registered as predefined mixture' from missing BIP - Write PredefinedMixturesCount.rst so the mixture count in Mixtures.rst is generated automatically rather than hardcoded Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com> --------- Co-authored-by: Claude Sonnet 4.6 <noreply@anthropic.com>
106 lines
3.8 KiB
Python
106 lines
3.8 KiB
Python
from __future__ import print_function
|
||
|
||
import json
|
||
import os.path
|
||
import re
|
||
import sys
|
||
|
||
import CoolProp.CoolProp as CP
|
||
|
||
web_dir = os.path.abspath(os.path.join(os.path.dirname(__file__), '..'))
|
||
json_path = os.path.abspath(os.path.join(web_dir, '..', 'dev', 'mixtures', 'predefined_mixtures.json'))
|
||
csvfile = os.path.join(web_dir, 'fluid_properties', 'PredefinedMixtures.csv')
|
||
countfile = os.path.join(web_dir, 'fluid_properties', 'PredefinedMixturesCount.rst')
|
||
|
||
with open(json_path, 'r') as f:
|
||
mixtures = json.load(f)
|
||
|
||
mixtures = sorted(mixtures, key=lambda m: m['name'])
|
||
|
||
# Build a CAS number -> fluid name map for translating binary-pair error messages
|
||
_cas_to_name = {}
|
||
for _f in CP.FluidsList():
|
||
try:
|
||
_cas_to_name[CP.get_fluid_param_string(_f, 'CAS')] = _f
|
||
except Exception:
|
||
pass
|
||
|
||
_binary_pair_re = re.compile(r'binary pair \[([^\]]+)\]')
|
||
_not_found_key_re = re.compile(r'key \[([^\]]+)\] was not found')
|
||
|
||
|
||
def _pair_names(match):
|
||
"""Convert a binary-pair regex match to a human-readable 'A + B' string."""
|
||
return ' + '.join(_cas_to_name.get(c.strip(), c.strip())
|
||
for c in match.group(1).split(','))
|
||
|
||
|
||
def check_mixture(name, components, fracs):
|
||
"""Return None if the mixture loads successfully, or a short error string."""
|
||
try:
|
||
CP.PropsSI('H', 'T', 300, 'P', 101325, name + '.mix')
|
||
return None
|
||
except Exception as e:
|
||
msg = str(e)
|
||
|
||
# Missing binary interaction parameters reported directly by the .mix loader
|
||
m = _binary_pair_re.search(msg)
|
||
if m:
|
||
return 'Missing binary interaction parameters: {}'.format(_pair_names(m))
|
||
|
||
# Predefined mixture definition not found – dig into components for root cause
|
||
if 'was not found' in msg:
|
||
# Check for missing pure fluids first
|
||
missing = [f for f in components
|
||
if not _fluid_exists(f)]
|
||
if missing:
|
||
return 'Missing pure fluid(s): {}'.format(' + '.join(missing))
|
||
|
||
# All pure fluids exist; try loading by components to detect missing BIP
|
||
try:
|
||
AS = CP.AbstractState('HEOS', '&'.join(components))
|
||
AS.set_mole_fractions(fracs)
|
||
AS.update(CP.PT_INPUTS, 101325, 300)
|
||
# Loaded fine by components – just not registered as a named mixture
|
||
return 'Not registered as predefined mixture'
|
||
except Exception as e2:
|
||
msg2 = str(e2)
|
||
m2 = _binary_pair_re.search(msg2)
|
||
if m2:
|
||
return 'Missing binary interaction parameters: {}'.format(_pair_names(m2))
|
||
m3 = _not_found_key_re.search(msg2)
|
||
if m3:
|
||
return 'Missing pure fluid: {}'.format(m3.group(1))
|
||
return msg2.split(';')[0].replace(',', ' ').strip()
|
||
|
||
# Fallback: first clause of the error
|
||
return msg.split(';')[0].replace(',', ' ').strip()
|
||
|
||
|
||
def _fluid_exists(name):
|
||
try:
|
||
CP.get_fluid_param_string(name, 'name')
|
||
return True
|
||
except Exception:
|
||
return False
|
||
|
||
|
||
errors = 0
|
||
with open(csvfile, 'w') as fp:
|
||
fp.write('Name,Components,Mole fractions,Notes\n')
|
||
for mix in mixtures:
|
||
name = mix['name']
|
||
fluids = ' + '.join(mix['fluids'])
|
||
fracs = ' + '.join('{:.6g}'.format(x) for x in mix['mole_fractions'])
|
||
note = check_mixture(name, mix['fluids'], mix['mole_fractions'])
|
||
if note:
|
||
errors += 1
|
||
sys.stdout.write('WARN {}: {}\n'.format(name, note))
|
||
fp.write('{},{},{},{}\n'.format(name, fluids, fracs, note or ''))
|
||
|
||
with open(countfile, 'w') as fp:
|
||
fp.write('.. |predefined_mixture_count| replace:: {}\n'.format(len(mixtures)))
|
||
|
||
print('Wrote {} predefined mixtures ({} with errors) to {}'.format(
|
||
len(mixtures), errors, csvfile))
|