def get_all_reactions(rxns_file):
'''
Given a .rxns input file, returns a list of reaction entries.
The return data structure is pretty complex. It's a list of tuples of lists
of dictionaries which values being tuples. Example return:
[
(15, {'reactants': [(1, 'H'), (2, 'O')], 'products': [(3, 'H2O')]}),
(15, {'reactants': ..., 'products': ...}),
(30, {'reactants': [(10, 'H'), (12, 'O')], 'products': [(13, 'H2O')]}),
(30, {'reactants': ..., 'products': ...}),
etc.,
]
'''
reactions = Reactions_Wrapper()
reactions.load(rxns_file)
all_reactions = []
for each_iteration_reactions in reactions:
if each_iteration_reactions != []:
for each_reaction in each_iteration_reactions:
all_reactions.append(
(reactions.iteration, each_reaction)
)
return all_reactions
def __init__(self):
self.reactions_wrapper = Reactions_Wrapper()
pass
