import argparse as ap
import shutil
import logging
import os
from .component import Component
from .reaction import Reaction
from .chemeqsystem import ChemEqSystem
from sandlerprops.properties import get_database
banner = """
sandlerchemeq -- chemical equilibrium calculations via Gibbs energy minimization
(c) 2025, Cameron F. Abrams <cfa22@drexel.edu>
"""
logger = logging.getLogger(__name__)
[docs]
def setup_logging(args):
loglevel_numeric = getattr(logging, args.logging_level.upper())
if args.log:
if os.path.exists(args.log):
shutil.copyfile(args.log, args.log+'.bak')
logging.basicConfig(filename=args.log,
filemode='w',
format='%(asctime)s %(name)s %(message)s',
level=loglevel_numeric
)
console = logging.StreamHandler()
console.setLevel(logging.INFO)
formatter = logging.Formatter('%(levelname)s> %(message)s')
console.setFormatter(formatter)
logging.getLogger('').addHandler(console)
[docs]
def solve(args):
db = get_database()
components = []
for i, cname in enumerate(args.components):
c = Component.from_compound(db.get_compound(cname), T=args.temperature, P=args.pressure)
components.append(c)
reactions = []
for reaction_str in args.reactions:
component_names = reaction_str.split(',')
reaction_components = []
for cname in component_names:
if 'hydrogen' in cname:
cname = 'hydrogen (equilib)'
c = Component.from_compound(db.get_compound(cname), T=args.temperature, P=args.pressure)
reaction_components.append(c)
rxn = Reaction(components=reaction_components)
reactions.append(rxn)
system = ChemEqSystem(components=components, reactions=reactions,
N0=args.initial_moles,
T=args.temperature,
P=args.pressure)
if system.M == 0:
system.solve_lagrange()
else:
system.solve_implicit(Xinit=args.X_init)
print(system.report())
# print("Equilibrium moles of each component:")
# for i, c in enumerate(system.Components):
# print(f" {c.Name}: N={system.N[i]:.6f} y={system.ys[i]:.6f}")
[docs]
def enforce_schema(args):
# user must specify either components or reactions
if not args.components and not args.reactions:
raise ValueError("You must specify at least one component via --components or at least one reaction via --reactions")
if args.components and args.reactions:
raise ValueError("You may only specify either components via --components or reactions via --reactions, not both")
if not args.components and args.reactions:
# parse reactions to determine components
component_list = []
for reaction_str in args.reactions:
components_in_reaction = reaction_str.split(',')
for comp in components_in_reaction:
if 'hydrogen' in comp:
comp = 'hydrogen (equilib)'
component_list.append(comp)
args.components = component_list
if args.components and not args.reactions:
args.reactions = []
c = []
for cname in args.components:
if 'hydrogen' in cname:
cname = 'hydrogen (equilib)'
c.append(cname)
args.components = c
return args
[docs]
def cli():
subcommands = {
'solve': dict(
func = solve,
help = 'Solve chemical equilibrium'
),
}
parser = ap.ArgumentParser(
prog='sandlerchemeq',
description='Chemical equilibrium calculations via Gibbs energy minimization'
)
parser.add_argument(
'-b',
'--banner',
default=False,
action=ap.BooleanOptionalAction,
help='toggle banner message'
)
parser.add_argument(
'--logging-level',
type=str,
default='debug',
choices=[None, 'info', 'debug', 'warning'],
help='Logging level for messages written to diagnostic log'
)
parser.add_argument(
'-l',
'--log',
type=str,
default='',
help='File to which diagnostic log messages are written'
)
subparsers = parser.add_subparsers(
title="subcommands",
dest="command",
metavar="<command>",
required=True,
)
command_parsers={}
for k, specs in subcommands.items():
command_parsers[k] = subparsers.add_parser(
k,
help=specs['help'],
formatter_class=ap.RawDescriptionHelpFormatter
)
command_parsers[k].set_defaults(func=specs['func'])
command_parsers['solve'].add_argument(
'-c',
'--components',
type=str,
nargs='+',
required=False,
help='List of component names'
)
command_parsers['solve'].add_argument(
'-T',
'--temperature',
type=float,
required=True,
help='Temperature in Kelvin'
)
command_parsers['solve'].add_argument(
'-P',
'--pressure',
type=float,
required=True,
help='Pressure in bar'
)
command_parsers['solve'].add_argument(
'-n0',
'--initial-moles',
type=float,
nargs='+',
required=True,
help='Initial moles of each component'
)
command_parsers['solve'].add_argument(
'-r',
'--reactions',
type=str,
nargs='*',
default=[],
help='List of reactions, each as a comma-delimited string of component names (no spaces)'
)
command_parsers['solve'].add_argument(
'-xinit',
'--X-init',
type=float,
nargs='*',
default=None,
help='Initial guess for reaction extents (if not provided, defaults to zero for all reactions)'
)
args = parser.parse_args()
args = enforce_schema(args)
setup_logging(args)
if args.banner:
print(banner)
if hasattr(args, 'func'):
args.func(args)
else:
my_list = ', '.join(list(subcommands.keys()))
print(f'No subcommand found. Expected one of {my_list}')
if args.banner:
print('Thanks for using sandlerchemeq!')