diff --git a/modules/mol/alg/pymod/chain_mapping.py b/modules/mol/alg/pymod/chain_mapping.py index 896f77257a80353a06124edefc9d46008a84a727..25a19259a2de600490e74a89f292246ed15e76e3 100644 --- a/modules/mol/alg/pymod/chain_mapping.py +++ b/modules/mol/alg/pymod/chain_mapping.py @@ -1228,18 +1228,18 @@ class ChainMapper: return MappingResult(self.target, mdl, self.chem_groups, chem_mapping, final_mapping, alns) - def GetMapping(self, model): + def GetMapping(self, model, n_max_naive = 12): """ Convenience function to get mapping with currently preferred method - If number of chains in model and target are <= 12, a naive QS-score - mapping is performed. For anything else, a QS-score mapping with the - greedy_block strategy is performed (steep_opt_rate = 3, + If number of chains in model and target are <= *n_max_naive*, a naive + QS-score mapping is performed. For anything else, a QS-score mapping + with the greedy_block strategy is performed (steep_opt_rate = 3, block_seed_size = 5, block_blocks_per_chem_group = 6). """ n_trg_chains = len(self.target.chains) res = self.GetChemMapping(model) n_mdl_chains = len(res[2].chains) - if n_trg_chains <= 12 and n_mdl_chains <= 12: + if n_trg_chains <= n_max_naive and n_mdl_chains <= n_max_naive: return self.GetQSScoreMapping(model, strategy="naive", chem_mapping_result=res) else: