AMSreport: generate report

The module amsreport is intended to facilitate scripting. More details on amsreport can be found in the AMSreport 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 AMSreport 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 $AMSHOME/examples/crs directory for use of amsreport 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

"$AMSBIN/amsreport" file.crskf TOC
"$AMSBIN/amsreport" file.crskf ncomp
"$AMSBIN/amsreport" file.crskf ncomp -plain