#!/usr/bin/python
# -*- coding: utf-8 -*-

################################################################################
#
#   RMG - Reaction Mechanism Generator
#
#   Copyright (c) 2002-2010 Prof. William H. Green (whgreen@mit.edu) and the
#   RMG Team (rmg_dev@mit.edu)
#
#   Permission is hereby granted, free of charge, to any person obtaining a
#   copy of this software and associated documentation files (the 'Software'),
#   to deal in the Software without restriction, including without limitation
#   the rights to use, copy, modify, merge, publish, distribute, sublicense,
#   and/or sell copies of the Software, and to permit persons to whom the
#   Software is furnished to do so, subject to the following conditions:
#
#   The above copyright notice and this permission notice shall be included in
#   all copies or substantial portions of the Software.
#
#   THE SOFTWARE IS PROVIDED 'AS IS', WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
#   IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
#   FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
#   AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
#   LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING
#   FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER
#   DEALINGS IN THE SOFTWARE.
#
################################################################################

import logging
import quantities
import os

from rmgpy import settings

from rmgpy.molecule import Molecule
from rmgpy.quantity import Quantity
from rmgpy.solver.base import TerminationTime, TerminationConversion
from rmgpy.solver.simple import SimpleReactor
from rmgpy.solver.liquid import LiquidReactor

from model import CoreEdgeReactionModel

################################################################################

class InputError(Exception): pass

################################################################################

rmg = None
speciesDict = {}

def database(
             thermoLibraries = None,
             reactionLibraries = None,
             frequenciesLibraries = None,
             seedMechanisms = None,
             kineticsFamilies = 'default',
             kineticsDepositories = 'default',
             kineticsEstimator = 'group additivity',
             ):
    # This function just stores the information about the database to be loaded
    # We don't actually load the database until after we're finished reading
    # the input file
    if isinstance(thermoLibraries, str): thermoLibraries = [thermoLibraries]
    if isinstance(reactionLibraries, str): reactionLibraries = [reactionLibraries]