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

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