diff --git a/modules/mol/alg/pymod/chain_mapping.py b/modules/mol/alg/pymod/chain_mapping.py
index a375aaca5544c79f80d8114f2a8d5c0675cf142e..43d7ac143857575429ba9eabb80e7c8a36092e4f 100644
--- a/modules/mol/alg/pymod/chain_mapping.py
+++ b/modules/mol/alg/pymod/chain_mapping.py
@@ -401,8 +401,8 @@ class ChainMapper:
def GetGreedylDDTMapping(self, model, inclusion_radius=15.0,
thresholds=[0.5, 1.0, 2.0, 4.0],
seed_strategy="fast", steep_opt_rate = None,
- full_n_mdl_chains = None, block_seed_size = None,
- block_n_mdl_chains = None):
+ full_n_mdl_chains = None, block_seed_size = 5,
+ block_blocks_per_chem_group = 5):
"""Heuristic to lower the complexity of naive iteration
Maps *model* chain sequences to :attr:`~chem_groups` and extends these
@@ -425,10 +425,10 @@ class ChainMapper:
per ref chain to the *full_n_mdl_chains* best scoring ones.
* block: try multiple seeds, i.e. try all ref/mdl chain combinations
- within the respective chem groups but only extend these seeds by
- *block_seed_size* chains. The highest scoring block for every ref
- chain is extended exhaustively to identify the best scoring initial
- block.
+ within the respective chem groups and compute single chain lDDTs.
+ The *block_blocks_per_chem_group* best scoring ones are extend by
+ *block_seed_size* chains and the best scoring one is exhaustively
+ extended.
:param model: Model to map
:type model: :class:`ost.mol.EntityView`/:class:`ost.mol.EntityHandle`
@@ -445,19 +445,19 @@ class ChainMapper:
within their respective chem groups and accepts
swaps that improve lDDT score. Iteration stops as
soon as no improvement can be achieved anymore.
- :type stepp_opt_rate: :class:`int`
+ :type steep_opt_rate: :class:`int`
:param full_n_mdl_chains: Param for *full* seed strategy - Max number of
mdl chains that are tried per ref chain. The
default (None) tries all of them.
:type full_n_mdl_chains: :class:`int`
:param block_seed_size: Param for *block* seed strategy - Initial seeds
- are extended by that number of chains. The
- default (None) performs full extensions and you
- get equivalent behaviour as in *full* strategy.
+ are extended by that number of chains.
:type block_seed_size: :class:`int`
- :param block_n_mdl_chains: Equivalent of *full_n_mdl_chains* but for
- *block* seed strategy.
- :type block_n_mdl_chains: :class:`int`
+ :param block_blocks_per_chem_group: Param for *block* seed strategy -
+ Number of blocks per chem group that
+ are extended in an initial search
+ for high scoring local solutions.
+ :type block_blocks_per_chem_group: :class:`int`
:returns: A :class:`list` of :class:`list` that reflects
:attr:`~chem_groups` but is filled with the respective model
chains. Target chains without mapped model chains are set to
@@ -497,7 +497,8 @@ class ChainMapper:
elif seed_strategy == "full":
return _FullGreedy(the_greed, full_n_mdl_chains)
elif seed_strategy == "block":
- return _BlockGreedy(the_greed, block_seed_size, block_n_mdl_chains)
+ return _BlockGreedy(the_greed, block_seed_size, block_blocks_per_chem_group)
+
def GetRigidMapping(self, model, single_chain_gdtts_thresh=0.4,
subsampling=None, first_complete=False,
@@ -1529,25 +1530,21 @@ def _FullGreedy(the_greed, n_mdl_chains):
return final_mapping
-def _BlockGreedy(the_greed, seed_size, n_mdl_chains):
- """ Uses each reference chain as starting point for expansion
-
- Tries to map all mdl chains (optionally up to *n_mdl_chains* best ones)
- to these references but initially does not perform full expansion but only
- up to *seed_size*. The best scoring block for each reference is then used
- for full expansion.
+def _BlockGreedy(the_greed, seed_size, blocks_per_chem_group):
+ """ try multiple seeds, i.e. try all ref/mdl chain combinations within the
+ respective chem groups and compute single chain lDDTs. The
+ *blocks_per_chem_group* best scoring ones are extend by *seed_size* chains
+ and the best scoring one is exhaustively extended.
"""
- if seed_size is not None and seed_size < 1:
- raise RuntimeError("seed_size must be None or >= 1")
+ if seed_size is None or seed_size < 1:
+ raise RuntimeError(f"seed_size must be an int >= 1 (got {seed_size})")
- if n_mdl_chains is not None and n_mdl_chains < 1:
- raise RuntimeError("n_mdl_chains must be None or >= 1")
+ if blocks_per_chem_group is None or blocks_per_chem_group < 1:
+ raise RuntimeError(f"blocks_per_chem_group must be an int >= 1 "
+ f"(got {blocks_per_chem_group})")
- max_ext = None
- if seed_size is not None:
- # max_ext = seed_size-1 => start seed already has size 1
- max_ext = seed_size - 1
+ max_ext = seed_size - 1 # -1 => start seed already has size 1
ref_chem_groups = copy.deepcopy(the_greed.ref_chem_groups)
mdl_chem_groups = copy.deepcopy(the_greed.mdl_chem_groups)
@@ -1557,36 +1554,39 @@ def _BlockGreedy(the_greed, seed_size, n_mdl_chains):
something_happened = True
while something_happened:
something_happened = False
-
- # one block per ref chain, i.e. a mapping that is extended by seed_size
- starting_blocks = dict()
+ starting_blocks = list()
for ref_chains, mdl_chains in zip(ref_chem_groups, mdl_chem_groups):
if len(mdl_chains) == 0:
continue # nothing to map
- for ref_ch in ref_chains:
- best_lddt = 0.0
- best_mapping = None
- seeds = [(ref_ch, mdl_ch) for mdl_ch in mdl_chains]
- if n_mdl_chains is not None and n_mdl_chains < len(seeds):
- counts = [the_greed.SCCounts(s[0], s[1]) for s in seeds]
- tmp = [(a,b) for a,b in zip(counts, seeds)]
- tmp.sort(reverse=True)
- seeds = [item[1] for item in tmp[:n_mdl_chains]]
- for s in seeds:
- seed = dict(mapping)
- seed.update({s[0]: s[1]})
-
- seed = the_greed.ExtendMapping(seed, max_ext = max_ext)
- seed_lddt = the_greed.lDDTFromFlatMap(seed)
- if seed_lddt > best_lddt:
- best_lddt = seed_lddt
- best_mapping = seed
- if best_mapping is not None:
- starting_blocks[ref_ch] = best_mapping
+ # Identify starting seeds for *blocks_per_chem_group* blocks
+ seeds = list()
+ for ref_ch in ref_chains:
+ seeds += [(ref_ch, mdl_ch) for mdl_ch in mdl_chains]
+ counts = [the_greed.SCCounts(s[0], s[1]) for s in seeds]
+ tmp = [(a,b) for a,b in zip(counts, seeds)]
+ tmp.sort(reverse=True)
+ seeds = [item[1] for item in tmp[:blocks_per_chem_group]]
+
+ # extend starting seeds to *seed_size* and retain best scoring block
+ # for further extension
+ best_lddt = 0.0
+ best_mapping = None
+ for s in seeds:
+ seed = dict(mapping)
+ seed.update({s[0]: s[1]})
+ seed = the_greed.ExtendMapping(seed, max_ext = max_ext)
+ seed_lddt = the_greed.lDDTFromFlatMap(seed)
+ if seed_lddt > best_lddt:
+ best_lddt = seed_lddt
+ best_mapping = seed
+ if best_mapping != None:
+ starting_blocks.append(best_mapping)
+
+ # fully expand initial starting blocks
best_lddt = 0.0
best_mapping = None
- for ref_ch, seed in starting_blocks.items():
+ for seed in starting_blocks:
seed = the_greed.ExtendMapping(seed)
seed_lddt = the_greed.lDDTFromFlatMap(seed)
if seed_lddt > best_lddt: