Theriak_D

A new add-on for the Theriak/Domino software package


I compiled the new Theriak-Domino version (Feburary 4th, 2017) for MAC OS and WINDOWS (cygwin compiler). The zip-folder includes:

- the latest THERIAK_D version (March 25, 2017)
- the extended Volume-EOS of Duesterhoeft (2016, American Journal of Science), i.e. modified gcalc.f90
- several databases, e.g. DEC06.bs (Berman, 2007), tcds55_p07 (D. Tinkham, dtinkham.net/peq.html) or SPaC14_PD15 (Pattison and Debuhr, 2015)
- pix2mat.m
- theriakd_example2 folder

New features added. Now, the user can also calculate the adiabatic and isothermal bulk modulus, thermal expansivity, entropy, enthalpy and a kind of thermal conductivity (see Table 1). Other features will follow.

MATLAB/ Octave script to visualize the PIXMAP output of THERIAK DOMINO (for generating a PIXMAP-Folder including "pixinfo-file", read: "THERIAK-DOMINO User's Guide (2008-04-18), Page 40 by Christian de Christian de Capitani and Konstantin Petrakakis")

PIX2MAT.m can be downloaded here.

  • BINGO-ANTIDOTE is a new program, combing the achievements of the two petrological software packages XMapTools [Lanari et al., 2013] and Theriak-Domino [de Capitani and Petrakakis, 2010]. Primarily BINGO-ANTIDOTE can be described as an inverse Theriak-Domino, because it uses the information provided by XMapTools to calculate the most probable P-T equilibrium conditions of metamorphic rocks.

    Stay tuned ... Please have a look at my new manuscript "A volume equation of state that extends thermodynamic datasets, using the Bridgman Power Series, to very high pressures (20 GPa)" [Duesterhoeft, 2016], accepted for publication in American Journal of Science. For more details see http://www.ajsonline.org/content/316/6/578.abstract.

    The supplementary material can be downloaded here. It comprises a modified version of the Theriak-Domino software package (de Capitani and Petrakakis, 2010) including the extended EOS, a new database file JUN92hp.bs with the examples of this study and the THERIAK_D add-on (Duesterhoeft and de Capitani, 2013)

    A small bug that led Theriak_D to output slighty different molar phase compositions (affecting the third decimal place) from the results of Theriak/Domino was caused by a rounding error (single to double precision). The error only occurs for some complex solid solution models in the tcdb55 database for very specific P-T conditions. Now, Theriak_D results are again in line with Theriak/Domino. The JUN92.bs isn't affected. The bug has been corrected.

    Thanks@Pierre Lanari for reporting

    We would like to draw your attention on a DMG (German Mineralogical Society) short course that will take place in Kiel (Germany) in February 23-25, 2015 about "Introduction to thermodynamic modeling: Theory and Exercises".

    During this 3 days course, we will introduce the basics of thermodynamic modeling using the Theriak/Domino software package + THERIAK_D. The course content is suited for M.Sc. and Ph.D. students as well as post-docs who want to learn the basics of thermodynamic modeling. Prior knowledge of thermodynamic modeling is not required, but some elementary understanding of thermodynamics is a necessary prerequisite. In addition to lectures, practical exercises of phase diagram computations will be offered. For this, participants should bring their own laptop computers. (For more details see DMG_thermodynamic_modeling.pdf)

    Please have a look at our new manuscript "Relative impact of mantle densification and eclogitization of slabs on subduction dynamics: A numerical thermodynamic/thermokinematic investigation of metamorphic density evolution" [Duesterhoeft, Quinteros, Oberhänsli, Bousquet and De Capitani, 2014], accepted for publication in Tectonophysics. For more details see http://www.sciencedirect.com/science/article/pii/S0040195114005125.

    Please read our new technical brief "Theriak_D: An add-on to implement equilibrium computations in geodynamic models" [Duesterhoeft and De Capitani, 2013], published in Geochemistry, Geophysics, Geosystems. For more details see http://onlinelibrary.wiley.com/doi/10.1002/ggge.20286/abstract. Please use this citation in your publications when you refer to Theriak_D.

    We add a new feature. Now, the user can also calculate the isobaric heat capacity (see Table 1). Other features will follow.

    In the case of unchanged composition and database files, we offer a new routine (named Theriak_QD), which only requires tables of P-T conditions (two files: one containing a 2D-temperature grid, the other one a 2D-pressure grid). Theriak_QD only reads the composition and database files once and then performs the computation for the complete P-T grid. For more details see Miscellaneous.

    We provide sample scripts for GNU Octave (corresponding to the MATLAB® and SciLab© examples) and FORTRAN (corresponding to the C example). The files can be downloaded here.

    We provide a new FORTRAN routine: theriakdc.f90. The file contains the function "theriakd", which can be called as external function from C (programming language). A sample script "testC.c" can be downloaded for more details (see Download).

    // declare theriakd-function
    extern double theriakd_(char *database, int *kk, double *temp, double *press, char *command, int *ll,char *compo, int *mm);

  • Input argument:
  • 1. database = name of database file      2. kk = character length of database
  • 3. temp = temperature in °C                   4. press = pressure in bar
  • 5. command = command name              6. mm = character length of command
  • 7. compo = name of composition file      8. ll = length of compo

  • We provide sample scripts and a user manual.The files can be downloaded here.