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[OLD] Problem in adding minerals to thermodynamic data sets

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From: James Laurinat

Subject: Problem in adding minerals to thermodynamic data sets

I modified the data set thermo.dat by adding data for the mineral sodalite. (The modified data set is called jlau.dat.) When I tried to access the data, I received the following error message:


Reading thermodynamic data from: c:program filesgwbgtdatajlau.dat

Read data for 646 aqueous species, 624 minerals, and 10 gases.

React> swap Sodalite for Al+++

-- Don't know species Sodalite



From the "Read data" line, I noted that the number of mineral species had not increased from the original number of 624 even though I had incremented this number in my modified data set. Can anyone shed light on what the problem is? Is there a bug in the software? This program will be of little use to me without the ability to add this mineral.


From: Geoffrey Thyne

Subject: Re: Problem in adding minerals to thermodynamic data sets

I believe that you have to alter the line in the database at the start of the minerals section that says 624 to 625 (in this case) to accommodate the addition.


From: James Laurinat

Re: Problem in adding minerals to thermodynamic data sets

I did change the number from 624 to 625, but the printout at the start of the program still said that there were 624 minerals. This led me to suspect that there is a programming error somewhere. If there is an error, it must be located in the portion of the program that looks up mineral species. The program does read in the correct data set. I confirmed this because it reports errors in the constituents of the sodalite mineral. This particular error disappeared when I changed the constituents to include only the basis species.


From: James Laurinat

Subject: Re: Problem in adding minerals to thermodynamic data sets

I have resolved the problem with adding minerals to the thermodynamic data sets. When I added the mineral, I left the equilibrium data blank (the constants were set to a value of 500.0). When I entered fictitious equilibrium data the mineral loaded successfully. As the User's Guide states, species will fail to load if the entered equilibrium data does not span or cannot be extrapolated over the specified temperature range.

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