The module adfreport is intended to facilitate scripting. More details on adfreport can be found in the ADFreport section in the Scripting manual. It makes it very easy to get results calculated by COSMO-RS (or other programs in the ADF suite) in your own script. Compared to ADF2014 ADFreport has been extended to get easier results from COSMO-RS result files (.crskf files). It was already possible to report any proper KF variable from the .crskf file. Now a few predefined keys are added. See the $ADFHOME/examples/crs directory for use of adfreport in COSMO-RS calculations. Depending on the kind of calculation one can use: Command line option Property TOC Table of contents PROPERTY General:Property METHOD Property:Method NITEMS Property:Number of Items FRAC1 Property:Solvent: molar fraction FRAC2 Property:Solvent 2: molar fraction SOLVENT-FRACTION Property:Solvent: solvent fraction TEMPERATURE Property:Temperature (in Kelvin) PRESSURE Property:Pressure (in bar) GIBBS-ENERGY-MIXING Property:Gibbs free energy of Mixing (in kcal/mol) GIBBS-ENERGY-SOLVATION Property:Gibbs free energy of Solvation (in kcal/mol) GIBBS-ENERGY-SOLUTE Property:Gibbs free energy solute (in kcal/mol) EXCESS-G Property:Excess Gibbs free energy (in kcal/mol) EXCESS-H Property:Excess Enthalpy (in kcal/mol) ENTHALPY-VAPORIZATION Property:Enthalpy of vaporization (in kcal/mol) LOGP Property:LogP MOLAR-FRACTION Property:Molar Fraction ACTIVITY-COEFFICIENT Property:Activity Coefficient VAPOR-PRESSURE Property:Vapor Pressure (in bar) SOLUBILITY-X Property:Solubility: molar fraction SOLUBILITY-M Property:Solubility: moles per liter (in mol/(L solution)) SOLUBILITY-G Property:Solubility: gram per liter (in g/(L solution)) SOLUBILITY-MASS-FRACTION Property:Solubility: mass fraction HENRY Property:Henry Constant (in mol/(L atm)) HENRY-NODIM Property:Henry Constant dimensionless MISCIBILITY-GAP Property:Miscibility gap MISCIBILITY-GAP-T Property:Miscibility gap temperature (in Kelvin) MISCIBILITY-GAP-P Property:Miscibility gap pressure (in bar) MISCIBILITY-GAP-X Property:Miscibility gap molar fraction x1 x1' MISCIBILITY-GAP-A Property:Miscibility gap activities a1 a2 TIE-LINES-X Property:Tie Lines molar fraction x1 x2 x3 x1' x2' x3' TIE-LINES-A Property:Tie Lines activities a1 a2 a3 CHEMICAL-POTENTIAL Property:Chemical Potential CHEMICAL-POTENTIAL-PURE Property:Chemical Potential Pure Compounds Liquid CHEMICAL-POTENTIAL-GAS Property:Chemical Potential Pure Compounds Gas SIGMA Property:Sigma SIGMA-PROFILE Property:Sigma Profile SIGMA-PROFILE-HB Property:Sigma Profile Hydrogen Bonding part SIGMA-PROFILE-TOTAL Property:Total Sigma Profile SIGMA-PROFILE-HB-TOTAL Property:Total Sigma Profile Hydrogen Bonding part SIGMA-POTENTIAL Property:Sigma Potential SIGMA-POTENTIAL-TOTAL Property:Total Sigma Potential NCOMP Compounds:Number of Compounds COMPOUNDS-FILENAME Compounds:Filename COMPOUNDS-NAME Compounds:Name (from filename) COMPOUNDS-MOLAR-MASS Compounds:Molar Mass Example "$ADFBIN/adfreport" file.crskf TOC
"$ADFBIN/adfreport" file.crskf ncomp "$ADFBIN/adfreport" file.crskf ncomp -plain