[Schroedinger.Cat.AintHere]

Dear all,

I am currently working on DSMC calculations using the dsmcFoam solver (OpenFoam 2.1.1). However, future simulations will consider atoms and/or molecules that may not be in the actual dictionaries.

Naïvely I have tried by just writing H2 together with its properties in the dsmcProperties file and by writing H2 in the dsmcInitialiseDict file. The result, the error attached at the end of this thread.

The question reads: how to add a new atom/molecule in the dictionaries?

So far I have done a deep endeavor to search between the particle.H, dictionary.H and IOdictionary.H files together with the IDLList< T > structure of the Cloud<ParticleType>; so far without success , any ideas/suggestions??? Is this the correct path to look it up or am I completely lost

Best regards,
Cris

----------------------------------------------------- Error ---------------------------------------------------------------

Initialising dsmc for Time = 0


--> FOAM Warning :
From function entry::getKeyword(keyType&, Istream&)
in file db/dictionary/entry/entryIO.C at line 77
Reading /home/cris/OpenFOAM/cris-2.1.1/run/discreteMethods/dsmcFoam/simulations/processor0/../constant/dsmcProperties
found on line 65 the punctuation token '{'
expected either } or EOF

Constructing constant properties for
H2
[0] [1]
[1]
[1] --> FOAM FATAL IO ERROR:
[1] keyword H2 is undefined in dictionary "IOstream::moleculeProperties"
[1]
[1] file: IOstream::moleculeProperties
[1]
[1] From function dictionary::subDict(const word& keyword)
[1] in file db/dictionary/dictionary.C at line [2]
[2]
[2] --> FOAM FATAL IO ERROR:
[2] keyword H2 is undefined in dictionary "IOstream::moleculeProperties"
[2]
[2] file: IOstream::moleculeProperties
[2]
[2] From function dictionary::subDict(const word& keyword)
[2] in file db/dictionary/dictionary.C at line 479.
[1]
FOAM parallel run exiting

[startingWithCFD]

How about checking that warning first?

found on line 65 the punctuation token '{'
expected either } or EOF

I believe it simply did not reach your definition of H2 because of an extra curly bracket.

[Schroedinger.Cat.AintHere]

Thanks startingWithCFD for your quick reply!

Indeed, I re-checked the files in both control/ and system/ folders. There was a typo in one of my files.

Now the DSMC case with the molecule H2 is running perfectly.

Problem solved .