Calc.  SED & PREDOM / Input data-file format

Data file structure: Concentrations

Input files consist of: 1) definition of the chemical system; 2) plot information; and 3) concentrations (ranges) for the chemical components

Concentrations must be given for each chemical component in the same order as that of the name-list given at the beginning of the input file.

The information needed is: an option, followed by 1 or 2 numerical values:

    Data to be entered:     Comments:


HOW(ia),   CLOW(ia), [CHIGH(ia)] (for ia=1,NA)


where NA is the number of chemical components and the option HOW = a text describing what type of concentration is given for each chemical component. It must be one of: T, TV, LTV, LA, or LAV:

    if HOW =  T, then a fixed Total concentration for that component is given in CLOW.
if HOW =  TV, then the Total conc. is Varied for that component within the minimum and maximum values: CLOW and CHIGH.
if HOW =  LTV, then the Log(Total conc.) is Varied for that component with the min. and max. values: CLOW and CHIGH.
if HOW =  LA, then the fixed Log(Activity) for that component is given in CLOW.
if HOW =  LAV, then the Log(Activity) is Varied for that component within the limits: CLOW and CHIGH.

See the examples for a logarithmic and for a solubility diagrams.