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node labels split by newline in chem_annotated.inp

Open sevyharris opened this issue 4 years ago • 0 comments

Bug Description

Some of the reaction tree node labels are getting split up when I try to read in the chem_annotated.inp file.

How To Reproduce

  1. Checkout a version of RMG-database that has the new reaction family trees. I used tree_gen_Disproportionation
  2. Run RMG to generate the chem_annotated.inp file
  3. Read the chem_annotated.inp using rmgpy.chemkin.load_chemkin_file
  4. some of the node labels that are split onto separate lines in the chem_annotated.inp file have been split by spaces when you read them into the reaction objects. For example, when I used the ethane model, this node is split: "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-"

Expected Behavior

I do not expect to see spaces in the node names when I read them in, but they are there for some of the long node names that extend to more than one line in the chem_annotated.inp file.

Installation Information

Describe your installation method and system information.

  • OS (include version if known): Windows Subsystem Linux, Ubuntu 20.04.1 LTS
  • Installation method: source
  • RMG version information: 3.0.0-728-gcf94d44d9
    • RMG-Py: cf94d44
    • RMG-database: tree_gen_Disproportionation

Additional Context

I found this while using rmgpy.tools.uncertainty to estimate reaction rate uncertainties for reaction rates using the new trees.

sevyharris avatar Sep 21 '21 18:09 sevyharris