def reaction_leaf(prefix, root_ds=None):
""" reaction leaf DataSeries
"""
loc_dfile = file_.locator(
file_prefix=SPEC_FILE_PREFIX,
map_dct_={
'inchis':
lambda locs: locs[0],
'charges':
lambda locs: locs[1],
'multiplicities':
lambda locs: locs[2],
'ts_multiplicity':
lambda locs: locs[3],
'smiles':
lambda locs: [
list(map(automol.inchi.smiles, locs[0][0])),
list(map(automol.inchi.smiles, locs[0][1]))
],
},
loc_keys=['inchis', 'charges', 'multiplicities', 'ts_multiplicity'])
_map = _pack_arguments(map_.reaction_leaf)
nlocs = _count_arguments(map_.reaction_leaf)
return model.DataSeries(prefix,
map_=_map,
nlocs=nlocs,
depth=11,
loc_dfile=loc_dfile,
root_ds=root_ds)
def conformer_leaf(prefix, root_ds=None):
""" conformer leaf DataSeries
"""
loc_dfile = file_.locator(file_prefix=SPEC_FILE_PREFIX,
map_dct_={'conformer_id': lambda locs: locs[0]},
loc_keys=['conformer_id'])
_map = _pack_arguments(map_.conformer_leaf)
nlocs = _count_arguments(map_.conformer_leaf)
return model.DataSeries(prefix,
map_=_map,
nlocs=nlocs,
depth=1,
loc_dfile=loc_dfile,
root_ds=root_ds)
def build_trunk(prefix, root_ds=None):
""" build trunk DataSeries
"""
loc_dfile = file_.locator(file_prefix=SPEC_FILE_PREFIX,
map_dct_={'head': lambda locs: locs[0]},
loc_keys=['head'])
_map = _pack_arguments(map_.build_trunk)
nlocs = _count_arguments(map_.build_trunk)
return model.DataSeries(prefix,
map_=_map,
nlocs=nlocs,
depth=1,
loc_dfile=loc_dfile,
root_ds=root_ds)
def scan_branch(prefix, root_ds=None):
""" scan branch DataSeries
"""
loc_dfile = file_.locator(file_prefix=SPEC_FILE_PREFIX,
map_dct_={'coo_names': lambda locs: locs[0]},
loc_keys=['coo_names'])
_map = _pack_arguments(map_.scan_branch)
nlocs = _count_arguments(map_.scan_branch)
return model.DataSeries(prefix,
map_=_map,
nlocs=nlocs,
depth=1,
loc_dfile=loc_dfile,
root_ds=root_ds)
def build_leaf(prefix, root_ds=None):
""" build leaf DataSeries
"""
loc_dfile = file_.locator(file_prefix=SPEC_FILE_PREFIX,
map_dct_={'num': lambda locs: locs[0]},
loc_keys=['num'])
_map = _pack_arguments(map_.build_leaf)
nlocs = _count_arguments(map_.build_leaf)
return model.DataSeries(prefix,
map_=_map,
nlocs=nlocs,
depth=1,
loc_dfile=loc_dfile,
root_ds=root_ds,
removable=True)
def subrun_leaf(prefix, root_ds=None):
""" subrun leaf DataSeries
"""
loc_dfile = file_.locator(file_prefix=SPEC_FILE_PREFIX,
map_dct_={
'macro_idx': lambda locs: locs[0],
'micro_idx': lambda locs: locs[1]
},
loc_keys=['macro_idx', 'micro_idx'])
_map = _pack_arguments(map_.subrun_leaf)
nlocs = _count_arguments(map_.subrun_leaf)
return model.DataSeries(prefix,
map_=_map,
nlocs=nlocs,
depth=1,
loc_dfile=loc_dfile,
root_ds=root_ds)
def theory_leaf(prefix, root_ds=None):
""" theory leaf DataSeries
"""
loc_dfile = file_.locator(file_prefix=SPEC_FILE_PREFIX,
map_dct_={
'method': lambda locs: locs[0],
'basis': lambda locs: locs[1],
'orb_restricted': lambda locs: locs[2]
},
loc_keys=['method', 'basis', 'orb_restricted'])
_map = _pack_arguments(map_.theory_leaf)
nlocs = _count_arguments(map_.theory_leaf)
return model.DataSeries(prefix,
map_=_map,
nlocs=nlocs,
depth=1,
loc_dfile=loc_dfile,
root_ds=root_ds)
def species_leaf(prefix, root_ds=None):
""" species leaf DataSeries
"""
loc_dfile = file_.locator(file_prefix=SPEC_FILE_PREFIX,
map_dct_={
'inchi':
lambda locs: locs[0],
'charge':
lambda locs: locs[1],
'multiplicity':
lambda locs: locs[2],
'smiles':
lambda locs: automol.inchi.smiles(locs[0])
},
loc_keys=['inchi', 'charge', 'multiplicity'])
_map = _pack_arguments(map_.species_leaf)
nlocs = _count_arguments(map_.species_leaf)
return model.DataSeries(prefix,
map_=_map,
nlocs=nlocs,
depth=5,
loc_dfile=loc_dfile,
root_ds=root_ds)