Adjustments to Arkane's prettify calls

ReactionMechanismGenerator · Oct 3, 2019 · 0d298b7 · 0d298b7
1 parent 5f72f0e
commit 0d298b7
Show file tree

Hide file tree

Showing 4 changed files with 8 additions and 22 deletions.
diff --git a/arkane/kinetics.py b/arkane/kinetics.py
@@ -268,7 +268,7 @@ def write_output(self, output_directory):
             f.write('# k_rev (TST) = {0} \n'.format(kinetics_0_rev))
             f.write('# k_rev (TST+T) = {0} \n\n'.format(kinetics_rev))
         # Reaction path degeneracy is INCLUDED in the kinetics itself!
-        rxn_str = 'kinetics(label={0!r}, kinetics={1!r})'.format(reaction.label, reaction.kinetics)
+        rxn_str = 'kinetics(label={0!r},\n         kinetics={1!r})'.format(reaction.label, reaction.kinetics)
         f.write('{0}\n\n'.format(prettify(rxn_str)))
 
         f.close()

diff --git a/arkane/pdep.py b/arkane/pdep.py
@@ -527,12 +527,11 @@ def save(self, output_file):
                 f.write('=========== ' * Pcount)
                 f.write('\n')
 
-                string = 'pdepreaction(reactants={0!r}, products={1!r}, kinetics={2!r})'.format(
-                    [reactant.label for reactant in reaction.reactants],
-                    [product.label for product in reaction.products],
-                    reaction.kinetics,
-                )
-                pdep_function = '{0}\n\n'.format(prettify(string))
+                string = 'pdepreaction(reactants={0!r},\n             products={1!r},' \
+                         '\n             kinetics={2!r})'.format([reactant.label for reactant in reaction.reactants],
+                                                                 [product.label for product in reaction.products],
+                                                                 reaction.kinetics)
+                pdep_function = prettify(string) + '\n\n'
                 if duplicate:
                     # add comments to the start of the string
                     pdep_function = '#   ' + pdep_function.replace('\n', '\n#   ')

diff --git a/arkane/statmech.py b/arkane/statmech.py
@@ -694,20 +694,7 @@ def write_output(self, output_directory):
             y = coordinates[i, 1]
             z = coordinates[i, 2]
             f.write('#   {0} {1:9.4f} {2:9.4f} {3:9.4f}\n'.format(symbol_by_number[number[i]], x, y, z))
-
-        result = 'conformer(label={0!r}, E0={1!r}, modes={2!r}, spin_multiplicity={3:d}, optical_isomers={4:d}'.format(
-            self.species.label,
-            conformer.E0,
-            conformer.modes,
-            conformer.spin_multiplicity,
-            conformer.optical_isomers,
-        )
-        try:
-            result += ', frequency={0!r}'.format(self.species.frequency)
-        except AttributeError:
-            pass
-        result += ')'
-        f.write('{0}\n\n'.format(prettify(result)))
+        f.write(f'\n\n# Conformer for {self.species.label}:\n{prettify(self.species.conformer.as_dict())}\n\n\n')
         f.close()
 
     def create_hindered_rotor_figure(self, angle, v_list, cosine_rotor, fourier_rotor, rotor, rotor_index):

diff --git a/arkane/thermo.py b/arkane/thermo.py
@@ -188,7 +188,7 @@ def write_output(self, output_directory):
                     logging.debug("Valid thermo for {0} is outside range for temperature {1}".format(species, T))
             f.write('#    =========== =========== =========== =========== ===========\n')
 
-            thermo_string = 'thermo(label={0!r}, thermo={1!r})'.format(species.label, species.get_thermo_data())
+            thermo_string = 'thermo(label={0!r},\n       thermo={1!r})'.format(species.label, species.get_thermo_data())
             f.write('{0}\n\n'.format(prettify(thermo_string)))
 
     def write_chemkin(self, output_directory):