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Comment in chem_annotated.inp caused ChemkinError #1711

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hwpang opened this issue Aug 27, 2019 · 4 comments
Closed

Comment in chem_annotated.inp caused ChemkinError #1711

hwpang opened this issue Aug 27, 2019 · 4 comments
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@hwpang
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hwpang commented Aug 27, 2019

Bug Description

The comment made in the chem_annotated.inp file caused ChemkinError.
It seems that the _removeLineBreaks function in chemkin.pyx could not recognize the comment starting with "Total Standard Deviation in ln(k)".

Here is the comment in the chem_annotated.inp file: (edit: I just found that I've pasted a wrong part; this is the part that has a ChemkinError.)
! Reaction index: Chemkin #5; RMG #1064
! Template reaction: R_Recombination
! Flux pairs: C8H9(256), S(542); C4H5(1), S(542);
! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C_N-2R-inRing_Ext-2R-R
! Total Standard Deviation in ln(k): 11.5401827615
! Exact match found for rate rule [Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C_N-2R-inRing_Ext-2R-R]
! Euclidian distance = 0
! Multiplied by reaction path degeneracy 2.0
! family: R_Recombination
C8H9(256)+C4H5(1)=S(542) 3.535860e+16 -1.003 0.000

@alongd
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alongd commented Aug 28, 2019

Can you post the trace error message you got?

@hwpang
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hwpang commented Aug 28, 2019

The error message is ChemkinError: Unexpected species identifier BM encountered in flux pairs for reaction C8H9(256) + C4H5(1) <=> S(542).

@alongd
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alongd commented Aug 28, 2019

It would be helpful to post the trace message (the sequence of files) so we can see the chain of calls. It is probably printed right above that error message

@hwpang
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hwpang commented Aug 28, 2019

I just figured that this error was caused by rmgwebsite rather than RMG-Py. Sorry & thanks!

@hwpang hwpang closed this as completed Aug 28, 2019
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