speciesvsph.inc
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PRINT
-reset false
SELECTED_OUTPUT
-high_precision true
-reset false
# Used to generate data for a %species vs pH plot.
# The 'mainSpecies' keyword in the input file is used to set the main species (sets the "<mainspecies>" tag).
# Writes successive 'species names-value' pairs to the 'out' file.
# These are plotted with a custom plot.
# The species always starts with the x-axis variable (here pH) then all the other main component
# species in descending abundance order returning relative amounts (% of total) for each species.
# line 50 filters out H and O species.
#
# The input file
#
# "<mainspecies>" must be set to the 'element' of interest, or "elements" for counting at the 'elements' level.
# 'customXcolumn' must be set to the column where the pH is written, as here in column 2
#
USER_PUNCH
-start
10 main$ = "<mainspecies>"
20 PUNCH "pH", -LA("H+")
30 totel = SYS(main$, n, n$, t$, c)
40 FOR i = 1 TO n
50 IF(MID$(n$(i), 1, 2) = "H(" OR MID$(n$(i), 1, 2) = "O(" OR n$(i) = "O" OR n$(i) = "H") THEN 100
60 IF(t$(i) = "equi") THEN 70 ELSE 90
70 IF (instr(n$(i),"(g)")=0) THEN PUNCH n$(i)+"(s)", 100*c(i)/totel ELSE PUNCH n$(i), 100*c(i)/totel
80 GOTO 100
90 PUNCH n$(i), 100*c(i)/totel
100 NEXT i
-end
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