Added f = EQ_FRAC("AlX3", eq, x$)

Also added synonyms PHASE_FORMULA$ and SPECIES_FORMULA$.

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7829 1feff8c3-07ed-0310-ac33-dd36852eb9cd
This commit is contained in:
David L Parkhurst 2013-07-16 19:25:14 +00:00
parent 567e664167
commit 2b5645c9df

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@ -1,4 +1,67 @@
Version @PHREEQC_VER@: @PHREEQC_DATE@
Version @PHREEQC_VER@: @PHREEQC_DATE@
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svn 7829
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Added Basic fuction EQ_FRAC that returns the
equivalent fraction of a surface or exchange
species. The three arguments are
(1) Species name (input),
(2) Equivalents of exchange or surface sites
per mole of the species (output),
(3) The name of the surface or exchange site
(output).
For example,
10 f = EQ_FRAC("AlX3", eq, x$)
f = equivlalent fraction of AlX3 relative to
total equivalents of X sites.
eq = 3.0
x$ = "X"
If the species name is not found to be a surface
or exchange species, the return value is 0,
the second argument is set to 0, and the third
argument is set to an empty string.
Also added synonyms for Basic functions
PHASE_FORMULA and SPECIES_FORMULA with trailing
$ signs--PHASE_FORMULA$ and SPECIES_FORMULA$.
To be consistent with Basic, the functions should
have $ signs because they return strings.
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svn 7828
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Added Basic fuction SPECIES_FORMULA that returns the
stoichiometry of an aqueous, exchange, or surface
species. The function returns a string: "aq" for
aqueous, "ex" for exchange, "surf" for surface,
and "none" if there is no species of that name.
The four arguments are
(1) the name of the species (input),
(2) the number of elements, including charge (output),
(3) an string array of element names (output),
(4) a number array of coefficients corresponding to the elements (output).
The following example:
10 name$ = "AlX3"
20 ty$ = SPECIES_FORMULA(name$, count_s, elt$, coef)
20 print pad(name$, 15), ty$
30 for j = 1 to count_s
40 print pad(blank$, 5), pad(elt$(j),5), str_f$(coef(j), 5, 0)
50 next j
Produces the following output:
AlX3 ex
Al 1
X 3
charge 0
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svn 7781
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