diff --git a/rmgpy/constraints.py b/rmgpy/constraints.py index e4d6469d313..b101749a3f9 100644 --- a/rmgpy/constraints.py +++ b/rmgpy/constraints.py @@ -90,7 +90,7 @@ def fails_species_constraints(species): max_radicals = species_constraints.get('maximumRadicalElectrons', -1) if max_radicals != -1: - if (struct.get_radical_count() > max_radicals): + if struct.get_radical_count() > max_radicals: return True max_carbenes = species_constraints.get('maximumSingletCarbenes', 1) diff --git a/rmgpy/data/base.py b/rmgpy/data/base.py index 3d2b31e9825..1b6028c9de2 100644 --- a/rmgpy/data/base.py +++ b/rmgpy/data/base.py @@ -968,10 +968,9 @@ def match_node_to_structure(self, node, structure, atoms, strict=False): return False elif group.has_bond(center, atom1): # but structure doesn't return False - # but we don't mind if... elif structure.has_bond(atom, atom2): # but group doesn't - logging.debug("We don't mind that structure " + str(structure) + - " has bond but group {0} doesn't".format(node)) + # We don't mind that the structure has bond but the group doesn't + pass # Passed semantic checks, so add to maps of already-matched atoms if not (isinstance(center, list) or isinstance(atom, list)): initial_map[atom] = center diff --git a/rmgpy/data/kinetics/common.py b/rmgpy/data/kinetics/common.py index bf3fbc9807c..bed0baa456c 100644 --- a/rmgpy/data/kinetics/common.py +++ b/rmgpy/data/kinetics/common.py @@ -199,7 +199,6 @@ def independent_ids(): # If they are not all different, reassign ids and remake resonance structures if not independent_ids(): - logging.debug('identical atom ids found between species. regenerating') for species in input_species: unreactive_mol_list = [mol for mol in species.molecule if not mol.reactive] mol = [mol for mol in species.molecule if mol.reactive][0] # Choose first reactive molecule diff --git a/rmgpy/data/kinetics/family.py b/rmgpy/data/kinetics/family.py index b64874070f2..f160cf732bf 100644 --- a/rmgpy/data/kinetics/family.py +++ b/rmgpy/data/kinetics/family.py @@ -1002,26 +1002,19 @@ def generate_product_template(self, reactants0): # First, generate a list of reactant structures that are actual # structures, rather than unions reactant_structures = [] - logging.log(1, "Generating template for products.") for reactant in reactants0: if isinstance(reactant, list): reactants = [reactant[0]] else: reactants = [reactant] - logging.log(1, "Reactants: {0}".format(reactants)) for s in reactants: - logging.log(1, "Reactant {0}".format(s)) struct = s.item if isinstance(struct, LogicNode): all_structures = struct.get_possible_structures(self.groups.entries) - logging.log(1, 'Expanding logic node {0} to {1}'.format(s, all_structures)) reactant_structures.append(all_structures) - for p in all_structures: - logging.log(1, p.to_adjacency_list()) else: reactant_structures.append([struct]) - logging.log(1, struct.to_adjacency_list()) # Second, get all possible combinations of reactant structures reactant_structures = get_all_combinations(reactant_structures) @@ -1048,10 +1041,6 @@ def generate_product_template(self, reactants0): raise else: product_structure_list[i].append(struct) - - logging.log(1, "Unique generated product structures:") - logging.log(1, "\n".join([p[0].to_adjacency_list() for p in product_structures])) - # Fifth, associate structures with product template product_set = [] for index, products in enumerate(product_structure_list): diff --git a/rmgpy/data/kinetics/groups.py b/rmgpy/data/kinetics/groups.py index c7b5b29dba9..851b9a0a017 100644 --- a/rmgpy/data/kinetics/groups.py +++ b/rmgpy/data/kinetics/groups.py @@ -196,22 +196,6 @@ def get_reaction_template(self, reaction): msg = 'Unable to find matching template for reaction {0} in reaction family {1}.'.format(str(reaction), str(self)) msg += 'Trying to match {0} but matched {1}'.format(str(forward_template), str(template)) - logging.debug('len(template): {0}'.format(len(template))) - logging.debug('len(forward_template): {0}'.format(len(forward_template))) - logging.debug('reactants:') - for reactant in reaction.reactants: - if isinstance(reactant, Species): - for mol in reactant.molecule: - logging.debug(mol.to_adjacency_list()) - else: - logging.debug(reactant.to_adjacency_list()) - logging.debug('products:') - for product in reaction.products: - if isinstance(product, Species): - for mol in product.molecule: - logging.debug(mol.to_adjacency_list()) - else: - logging.debug(product.to_adjacency_list()) raise UndeterminableKineticsError(reaction, message=msg) return template diff --git a/rmgpy/data/thermo.py b/rmgpy/data/thermo.py index 49000ec01be..bdd6df0394d 100644 --- a/rmgpy/data/thermo.py +++ b/rmgpy/data/thermo.py @@ -1191,7 +1191,6 @@ def get_thermo_data(self, species, training_set=None): thermo0 = self.get_thermo_data_from_libraries(species) if thermo0 is not None: - logging.debug("Found thermo for {0} in {1}".format(species.label, thermo0[0].comment.lower())) if len(thermo0) != 3: raise RuntimeError("thermo0 should be a tuple (thermo_data, library, entry), not {0}".format(thermo0)) thermo0 = thermo0[0]