def create_kinetics_entry(label, rxn, index, k_data, settings):
"""
Create a kinetic library entry given its label, corresponding reaction,
kinetic parameters, settings, and the library instance
Args:
label (str): The reaction label
rxn (RMG Reaction): The corresponding RMG reaction instance
index (int): The index of the new entry
k_data (dict): A dictionary contains the information about
A factor, n, Ea, T0 and multiplier
settings (dict): A dictionary contains the information about
variable units, T and P range, description
Returns:
entry (RMG Entry): The created RMG kinetic entry
"""
entry = Entry()
entry.index = index
entry.label = label
entry.item = rxn
data = get_kinetic_data(k_data, settings)
entry.data = data
short_desc = ''
if 'level_of_theory' in settings and settings['level_of_theory']:
short_desc += 'calculated at {}'.format(settings['level_of_theory'])
if 'experiment' in settings and settings['experiment']:
short_desc += settings['experiment']
if 'literature_index' in settings and settings['literature_index']:
short_desc += ' from [{}]'.format(settings['literature_index'])
if 'compute_by' in settings and settings['compute_by']:
short_desc += ' by {}'.format(settings['compute_by'])
entry.short_desc = short_desc
return entry
def get_children(top, item):
entry0 = Entry(label=top)
new_entries[top] = entry0
children = []
for key, value in item.iteritems():
if isinstance(value, Group):
entry = Entry(label=key, item=value)
children.append(entry)
new_entries[key] = entry
elif isinstance(value, OrderedDict):
children.append(get_children(key, value))
entry0.item = LogicOr([child.label for child in children], invert=False)
entry0.children = children
for child in children:
child.parent = entry0
return entry0
