Updated symmetry calculations

[nateharms]

Updated the way that AutoTST determines symmetry numbers. We were using the outdated symmetry package to calculate this but it was resulting in errors in determination of symmetry numbers (see #49). This PR updates the autotst.species.Conformer.calculate_symmetry_number method to use the symmetry number calculated by RMG's Species objects. Tests were updated accordingly as well.

[codecov[bot]]

Codecov Report

Merging #50 into master will increase coverage by 0.04%. The diff coverage is 100%.

@@            Coverage Diff             @@
##           master      #50      +/-   ##
==========================================
+ Coverage    63.2%   63.25%   +0.04%     
==========================================
  Files          27       27              
  Lines        4626     4629       +3     
==========================================
+ Hits         2924     2928       +4     
+ Misses       1702     1701       -1

Impacted Files	Coverage Δ
autotst/species.py	71.35% <100%> (+0.07%)	:arrow_up:
autotst/reactionTest.py	99.5% <100%> (+0.01%)	:arrow_up:
autotst/speciesTest.py	98.75% <100%> (ø)	:arrow_up:
autotst/calculator/statmechTest.py	95% <0%> (-1.25%)	:arrow_down:
autotst/reaction.py	80.08% <0%> (+0.21%)	:arrow_up:

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[nateharms]

Symmetry numbers calculated for TSs in previous checks pass... But I believe it breaks down a bit at that point. This symmetry method works via the connectivity of the RMGMolecule rather than on the positions. So, if we want to get it to work we have to do something like the following:

In [1]: from rmgpy.molecule import Molecule as RMGMolecule 
   ...: from rmgpy.species import Species as RMGSpecies 
   ...: from autotst.reaction import Reaction, TS                                                                            
WARNING:root:No kyotocabinet available

In [2]: rxn = Reaction("[CH3]+[OH]_C+[O]") #Expected symmetry number of 3  
   ...: rxn.get_labeled_reaction() 
   ...: ts = rxn.ts["forward"][0]                                                                                            

In [3]: numbers = ts.ase_molecule.numbers 
   ...: positions = ts.ase_molecule.positions                                                                                

In [4]: mol = RMGMolecule() 
   ...: mol.from_xyz(numbers, positions)                                                                                     

In [5]: species = RMGSpecies(molecule=[mol]) 
   ...: species.get_symmetry_number()                                                                                        
Out[5]: 3.0

I make these updates shortly.

[nateharms]

@skrsna @davidfarinajr “mol” is different than “self.rmg_molecule”. And the reason why I’m doing it this way is because the “from_xyz” method will add a bond between reacting atoms because they are positioned close to each other. e.g. 1 will be bound to 2 and 2 will be bound to 3. This connectivity is needed for the symmetry estimation because the estimations are based on the graph not the 3D geometry. If we were to use the “self.rmg_molecule” we would have the 3D geometry, but we would lack that bond created with “from_xyz” which is needed for our TS symmetry estimation. Here are some options:

• “del mol” and other variables once we get the symmetry number (to address memory issues). But I’m thinking the memory aspect won’t be that much of an issue even if we left it...
• add a bond between reacting atoms by hand and delete it once we get the symmetry number. But this just doesn’t make sense to me to hand code that when methods already exist in RMG
• leave it as is

Thoughts?

On Thu, Nov 21, 2019 at 16:56 davidfarinajr notifications@github.com wrote:

@davidfarinajr commented on this pull request.

In autotst/species.py https://github.com/ReactionMechanismGenerator/AutoTST/pull/50#discussion_r349338178 :

• return symmetry_number

• numbers = self.ase_molecule.numbers

• positions = self.ase_molecule.positions

• mol = RMGMolecule()

If ‘self.rmg_molecule’ has coords, I think we should use that. If not, maybe use the ‘update_coords_from’ method to create rmg mol from ase mol?

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[skrsna]

sounds good to me to leave it as it is if making a RMGMolecule object doesn't take up lots of run time memory. I guess I got confused with RMGSpecies object cause @rwest commented that it's taking up lot of memory during resonance structure generation for catalysis. If @davidfarinajr agrees someone merge this.