def __process_molecule_design_pools(self):
self.add_debug('Processing molecule design pools.')
md_pool_agg = get_root_aggregate(IMoleculeDesignPool)
mdpri_hash_map = {}
hash_func = MoleculeDesignPool.make_member_hash
new_mdpri_map = {}
new_mds = self.return_value['molecule_designs']
for mdpri in self.registration_items:
# By definition, any mdpri that contains one or more new designs
# must be new. We must treat this as a special case because
# building member hash values with the new designs does not work
# reliably since they may not have been flushed yet.
mds = [mdri.molecule_design
for mdri in mdpri.molecule_design_registration_items]
if any(md in new_mds for md in mds):
# We use the *structure* as key for the new pools map here
# as this is always available (unlike the design IDs, which
# may not have been generated at this point).
key = self.__make_new_mdpri_key(mdpri)
new_mdpri_map.setdefault(key, []).append(mdpri)
else:
# For pools that consist only of existing designs, we build
# a map with member hashes as keys so we can query with a
# single DB call.
hash_val = \
hash_func([mdri.molecule_design
for mdri in
mdpri.molecule_design_registration_items])
mdpri_hash_map.setdefault(hash_val, []).append(mdpri)
if len(mdpri_hash_map) > 0:
md_pool_agg.filter = cntd(member_hash=mdpri_hash_map.keys())
existing_mdp_map = dict([(mdp.member_hash, mdp)
for mdp in md_pool_agg.iterator()])
# Update existing molecule design pool registration items.
for hash_val, mdp in existing_mdp_map.iteritems():
mdpris = mdpri_hash_map[hash_val]
for mdpri in mdpris:
if not mdpri.molecule_design_pool is None \
and mdp.id != mdpri.molecule_design_pool.id:
msg = 'The molecule design pool ID (%s) specified ' \
'in the sample data does not match the ID ' \
'of the pool that retrieved for the design ' \
'structure information associated with it.'
self.add_error(msg)
continue
mdpri.molecule_design_pool = mdp
else:
existing_mdp_map = {}
# Determine non-existing molecule design pool registration items and
# build up a map (this makes sure the same design is registered at
# most once.
new_mdp_hashes = \
set(mdpri_hash_map.keys()).difference(existing_mdp_map.keys())
for new_mdp_hash in new_mdp_hashes:
mdpris = mdpri_hash_map[new_mdp_hash]
for mdpri in mdpris:
if not mdpri.molecule_design_pool is None:
# This is a case where we supplied both design pool ID *and*
# structure information in the data file and the two do not
# match (i.e., the structures were not found).
msg = 'The molecule design pool ID (%s) specified in the ' \
'sample data does not match the design structure ' \
'information associated with it.'
self.add_error(msg)
continue
key = self.__make_new_mdpri_key(mdpri)
new_mdpri_map.setdefault(key, []).append(mdpri)
if len(new_mdpri_map) > 0:
new_md_pools = []
for mdpris in new_mdpri_map.values():
# We use the first mdp registration item to create a
# new pool and update all with the latter.
md_pool = MoleculeDesignPool(
set([mdri.molecule_design
for mdri in
mdpris[0].molecule_design_registration_items]))
md_pool_agg.add(md_pool)
new_md_pools.append(md_pool)
for mdpri in mdpris:
mdpri.molecule_design_pool = md_pool
self.return_value['molecule_design_pools'] = new_md_pools
