USER_GRAPH

[MichaelZ20]

Dear David,
Could you please explain why the following code does not provide the required graph with simple RXN at x-axis or with RUN_CELLS

Code: [Select]

DATABASE c:\phreeqc\database\pitzer.dat
SOLUTION 1
temp 42
END

EQUILIBRIUM_PHASES 1
Gypsum 0 10
END

USE solution 1

USE equilibrium_phases 1

INCREMENTAL_REACTIONS

REACTION 1
H2SO4 1
4 mole in 40 steps

USER_GRAPH 1
    -headings               GET-PUT
    -axis_titles            "H2SO4 concentration, moles per kilogram water" "Gypsum solubility, moles per kilogram water" ""
    -chart_title            "Gypsum Solubility at 42 C"
    -initial_solutions      false
    -connect_simulations    true
  -start
10 acid = GET(1) + RXN
20 PUT(acid, 1)
30 PLOT_XY acid, TOT("Ca"), SYMBOL = None,            COLOR = Black, LINE_WIDTH = 1
#30 PLOT_XY RXN, TOT("Ca"), SYMBOL = None,            COLOR = Black, LINE_WIDTH = 1
  -end
END

[dlparkhurst]

RXN is the addition for the current step. With INCREMENTAL_REACTIONS, the amount added at each step is the same, so you get a graph that is a vertical line at the 0.1 mol.

Without INCREMENTAL_REACTIONS, the calculation actually starts with solution 1 at each point and adds 0.1 for the first calculation, 0.2 for the second, ...4.0 for the 40th.

[MichaelZ20]

Thank you, David!
I run the two versions in one file. In this case, the second (with RUN) did not produce the right graph, and I don't understand why.

Code: [Select]

DATABASE c:\phreeqc\database\pitzer.dat
SOLUTION 1
temp 42
END

EQUILIBRIUM_PHASES 1
Gypsum 0 10
END

USE solution 1

USE equilibrium_phases 1

INCREMENTAL_REACTIONS

REACTION 1
H2SO4 1
4 mole in 40 steps

USER_GRAPH 1
    -headings               GET-PUT
    -axis_titles            "H2SO4 concentration, moles per kilogram water" "Gypsum solubility, moles per kilogram water" ""
    -chart_title            "Gypsum Solubility at 42 C"
    -initial_solutions      false
    -connect_simulations    true
  -start
10 acid = GET(1) + RXN
20 PUT(acid, 1)
30 PLOT_XY acid, TOT("Ca"), SYMBOL = None,            COLOR = Black, LINE_WIDTH = 1
  -end
END

USER_GRAPH 1
-detach

SOLUTION 2
temp 42

#INCREMENTAL_REACTIONS

REACTION 2
H2SO4 1
4 mole in 40 steps

EQUILIBRIUM_PHASES 2
Gypsum 0 10

USER_GRAPH 2
    -headings               RXN
    -axis_titles            "H2SO4 concentration, moles per kilogram water" "Gypsum solubility, moles per kilogram water" ""
    -chart_title            "Gypsum Solubility at 42 C"
    -initial_solutions      false
    -connect_simulations    true
  -start
10 PLOT_XY RXN, TOT("Ca"), SYMBOL = None,            COLOR = red, LINE_WIDTH = 1
  -end
END


[dlparkhurst]

INCREMENTAL_REACTIONS stays on through the rest of the calculations, unless you turn it off.

Code: [Select]

INCREMENTAL_REACTIONS false


[MichaelZ20]

I thought that their action ends with the END.
Thank you, David!