Examples coupling PEST-ORCHESTRA

Examples coupling PEST-ORCHESTRA

The examples of the parameter optimisation and the corresponding PEST and ORCHESTRA input- and output files described in Janot et al. (2016) “PEST-ORCHESTRA, a tool for optimizing advanced ion-binding model parameters: derivation of NICA-Donnan model parameters for humic substances reactivity”can be downloaded here:

  1. Optimisation proton binding parameters LFA unconstrained method case 1
  2. Optimisation proton binding parameters LFA unconstrained method case 2
  3. Optimisation proton binding parameters LFA master-curve
  4. Optimisation proton binding parameters LFA two step constrained method
  5. Optimisation Cd and Zn binding parameters LFA

In the examples we used the directory structure as indicated below:

The bin directory contains the executable jar file orchestra2016.jar (orchestra program) and the object file (objects2016.txt) and database files necessary to run ORCHESTRA i.e. adsmodels.txt (model parameters adsorption models) and minteqv4.txt (thermodynamic database inorganic speciation and precipitates/minerals)

All the other case specific files to run PEST and ORCHESTRA for a particular case are stored in separate directories (here indicated with case 1 etc.) This includes:

ORCHESTRA:

  • Chemistry file with definition of the chemical system (elements, sorption models etc.) e.g. chemistry1.inp
  • Input file with element concentrations, pH etc. e.g. input1.dat
  • Composer.inp file with program settings and definition of files to be used in ORCHESTRA
  • Concert.xml file with definition of tasks to be performed by orchestra and their order of execution
  • uiobjects.txt   reference to objects file to be used by ORCHESTRA and maximum number of iterations
  • column.dat (redundant)
  • output.dat output file with results calculations
  • outputQH.dat output calculations to be used by PEST

PEST:

  • *.tpl “template file” with the template of the ORCHESTRA input file with model parameters
  • *.ins “instruction file” with instructions for PEST how to read the necessary output from ORCHESTRA output files
  • *.pst  the PEST control file with definition of the parameters to be optimised, the observation data and instructions for the optimisation procedure

ORCHESTRA can be executed stand-alone by double-clicking the batch file “run-orchestra.bat” , with the command in this bat file ORCHESTRA is started with invoking the graphical user interface

During the optimisation with PEST, ORCHESTRA is executed by PEST by running  the batch file “orchestra-pest.bat” which starts up ORCHESTRA in batch mode i.e. without invoking the graphical user interface.