max/iphreeqc
1
0
Fork 0
mirror of https://git.gfz-potsdam.de/naaice/iphreeqc.git synced 2025-12-16 00:28:23 +01:00
Code Issues Packages Projects Releases Wiki Activity

Merge commit 'b6d35e21c7104a57e96316423cbc296179e02514'

Browse Source
This commit is contained in:
Darth Vader 2024-10-08 20:05:40 +00:00
commit 5589061192
2 changed files with 31 additions and 31 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
phreeqc3-doc/README.Phreeqc.TXT
View File

@ -221,7 +221,7 @@ D.4. Compile and install PHREEQC
Phreeqc_2_1999_manual.pdf Manual for PHREEQC version 2 Phreeqc_2_1999_manual.pdf Manual for PHREEQC version 2
phreeqc.txt Short explanation for PHREEQC phreeqc.txt Short explanation for PHREEQC
phreeqc3.chm Latest PHREEQC documentation phreeqc3.chm Latest PHREEQC documentation
wrir02-4172.pdf Documenation of isotope calculations wrir02-4172.pdf Documentation of isotope calculations
Install\examples files: Install\examples files:
Input files for the 22 examples described in the version 3 manual Input files for the 22 examples described in the version 3 manual
@ -332,7 +332,7 @@ E.8. Install the program.
install/share/doc/phreeqc install/share/doc/phreeqc
Phreeqc_3_2013_manual.pdf Manual for Phreeqc version 3 Phreeqc_3_2013_manual.pdf Manual for Phreeqc version 3
Phreeqc_2_1999_manual.pdf Manual for Phreeqc version 2 Phreeqc_2_1999_manual.pdf Manual for Phreeqc version 2
wrir02-4172.pdf Documenation of isotope calculations wrir02-4172.pdf Documentation of isotope calculations
phreeqc.txt Short explanation for Phreeqc phreeqc.txt Short explanation for Phreeqc
RELEASE Release notes RELEASE Release notes
README this readme file README this readme file

58
phreeqc3-doc/RELEASE.TXT
View File

@ -334,7 +334,7 @@ Anthophyllite -12.4 5.70E-04 52 0.4 -13.7 5.00E-06 48
Added Basic function f_visc("H+") that returns the fractional contribution of a species to Added Basic function f_visc("H+") that returns the fractional contribution of a species to
viscosity of the solution when parameters are defined for the species with -viscosity. viscosity of the solution when parameters are defined for the species with -viscosity.
Actually, it gives the contribution of the species to the B and D terms in the Jones-Dole Actually, it gives the contribution of the species to the B and D terms in the Jones-Dole
eqution, assuming that the A term is small. The fractional contribution can be negative, for equation, assuming that the A term is small. The fractional contribution can be negative, for
example f_visc("K+") is usually less than zero. example f_visc("K+") is usually less than zero.
Bug-fix: When -Vm parameters of SOLUTION_SPECIES were read after -viscosity parameters, the Bug-fix: When -Vm parameters of SOLUTION_SPECIES were read after -viscosity parameters, the
@ -599,7 +599,7 @@ Anthophyllite -12.4 5.70E-04 52 0.4 -13.7 5.00E-06 48
The YAML capability would be especially useful if a GUI (Graphical User Interface) The YAML capability would be especially useful if a GUI (Graphical User Interface)
is used to set up model initial conditions. The GUI could write a YAML file is used to set up model initial conditions. The GUI could write a YAML file
that contains directives for PhreeqcRM methods that need to be run and that contains directives for PhreeqcRM methods that need to be run and
the corresonding data needed to initialize a PhreeqcRM instance--for example, the corresponding data needed to initialize a PhreeqcRM instance--for example,
setting units; running a PHREEQC input file to define initial and setting units; running a PHREEQC input file to define initial and
boundary conditions; distribution of initial conditions to the model cells; boundary conditions; distribution of initial conditions to the model cells;
setting initial porosity, saturation, temperature, and pressure. setting initial porosity, saturation, temperature, and pressure.
@ -674,7 +674,7 @@ Anthophyllite -12.4 5.70E-04 52 0.4 -13.7 5.00E-06 48
identified by name. identified by name.
int GetVarNbytes(std::string name) int GetVarNbytes(std::string name)
Returns the total number of bytes neded to store the value or vector Returns the total number of bytes needed to store the value or vector
of values identified by name. of values identified by name.
std::string GetVarType(std::string name) std::string GetVarType(std::string name)
@ -1110,7 +1110,7 @@ USER_PUNCH 2
related to the decay of the surface potential with distance from the related to the decay of the surface potential with distance from the
surface. Theory says that the potential at distance d from the surface surface. Theory says that the potential at distance d from the surface
is equal to psi0*exp(d/DL), where psi0 is the surface potential and DL is is equal to psi0*exp(d/DL), where psi0 is the surface potential and DL is
the Debye length. The lengh is inversely related to ionic strength. the Debye length. The length is inversely related to ionic strength.
Example: Example:
10 DL = DEBYE_LENGTH 10 DL = DEBYE_LENGTH
@ -1181,7 +1181,7 @@ Version 3.6.2: January 28, 2020
---------------- ----------------
January 28, 2020 January 28, 2020
---------------- ----------------
PhreeqcRM: Documenation for Fortran RM_RunString had incorrect order for instances. PhreeqcRM: Documentation for Fortran RM_RunString had incorrect order for instances.
The order is workers, initial_phreeqc, utilities. The order is workers, initial_phreeqc, utilities.
---------------- ----------------
@ -1862,7 +1862,7 @@ Version 3.4.0: November 9, 2017 (svn 12927)
H+ = H+ H+ = H+
-dw 9.31e-9 763 0.46 1e-10 -dw 9.31e-9 763 0.46 1e-10
where the first number is the diffusion coeficient at 25 C, and the second number is a damping where the first number is the diffusion coefficient at 25 C, and the second number is a damping
factor for the temperature correction, as proposed by Smolyakov, according to Anderko and Lencka, factor for the temperature correction, as proposed by Smolyakov, according to Anderko and Lencka,
1997, Ind. Chem. Eng. Res. 36, 1932-1943: 1997, Ind. Chem. Eng. Res. 36, 1932-1943:
@ -2465,7 +2465,7 @@ Version 3.2.2: August 24, 2015
svn 9998 svn 9998
-------- --------
Pitzer.dat was adjusted to fit CO2 pressure and density by changing Pitzer.dat was adjusted to fit CO2 pressure and density by changing
Vm, analytical expression, and adding a CO2-CO2 iteraction parameter. Vm, analytical expression, and adding a CO2-CO2 interaction parameter.
-------- --------
svn 9995 svn 9995
@ -2517,7 +2517,7 @@ Version 3.2.1: July 7, 2015
-------- --------
svn 9930 svn 9930
-------- --------
PhreeqcRM had a serious error in the convertion of units from transport PhreeqcRM had a serious error in the conversion of units from transport
to themodule. The error occurred when using H2O as a component and mg/L to themodule. The error occurred when using H2O as a component and mg/L
as the transport unit. as the transport unit.
@ -2721,7 +2721,7 @@ Version 3.1.5: December 18, 2014
-------- --------
svn 9000 svn 9000
-------- --------
Kinetic names were not saved correctly to allow unique retrival by name. Kinetic names were not saved correctly to allow unique retrieval by name.
The error could have lead to misidentification of kinetic reactions for a The error could have lead to misidentification of kinetic reactions for a
cell. cell.
@ -2840,7 +2840,7 @@ Version 3.1.2: March 1, 2014
svn 8520 svn 8520
-------- --------
Changes in MCD to accomodate unequal cell lengths. Changes in MCD to accommodate unequal cell lengths.
-------- --------
svn 8502 svn 8502
@ -2949,7 +2949,7 @@ Version 3.1.1: December 6, 2013
automatic -reset false. automatic -reset false.
A file may be defined for each SELECTED_OUTPUT n that will A file may be defined for each SELECTED_OUTPUT n that will
recieve the output from the data block. Using i to receive the output from the data block. Using i to
represent a specific integer, USER_PUNCH i will write to represent a specific integer, USER_PUNCH i will write to
the file defined for SELECTED_OUTPUT i. If USER_PUNCH i is the file defined for SELECTED_OUTPUT i. If USER_PUNCH i is
defined, but SELECTED_OUTPUT i is not, then no data will defined, but SELECTED_OUTPUT i is not, then no data will
@ -2967,7 +2967,7 @@ Version 3.1.1: December 6, 2013
If SELECTED_OUTPUT i has been defined, a new data block If SELECTED_OUTPUT i has been defined, a new data block
of SELECTED_OUTPUT i will retain the previous definition of SELECTED_OUTPUT i will retain the previous definition
if only -active and (or) -user_punch are defined. Defining if only -active and (or) -user_punch are defined. Defining
any other identifier will cause the old definiton any other identifier will cause the old definition
to be removed and its file closed; the data for to be removed and its file closed; the data for
SELECTED_OUTPUT i will be defined entirely by the new SELECTED_OUTPUT i will be defined entirely by the new
data block. data block.
@ -3121,7 +3121,7 @@ Version 3.1.1: December 6, 2013
svn 7829 svn 7829
-------- --------
Added Basic fuction EQUIV_FRAC that returns the Added Basic function EQUIV_FRAC that returns the
equivalent fraction of a surface or exchange equivalent fraction of a surface or exchange
species. The three arguments are species. The three arguments are
(1) Species name (input), (1) Species name (input),
@ -3133,7 +3133,7 @@ Version 3.1.1: December 6, 2013
10 f = EQUIV_FRAC("AlX3", eq, x$) 10 f = EQUIV_FRAC("AlX3", eq, x$)
f = equivlalent fraction of AlX3 relative to f = equivalent fraction of AlX3 relative to
total equivalents of X sites. total equivalents of X sites.
eq = 3.0 eq = 3.0
x$ = "X" x$ = "X"
@ -3154,7 +3154,7 @@ Version 3.1.1: December 6, 2013
svn 7828 svn 7828
-------- --------
Added Basic fuction SPECIES_FORMULA that returns the Added Basic function SPECIES_FORMULA that returns the
stoichiometry of an aqueous, exchange, or surface stoichiometry of an aqueous, exchange, or surface
species. The function returns a string: "aq" for species. The function returns a string: "aq" for
aqueous, "ex" for exchange, "surf" for surface, aqueous, "ex" for exchange, "surf" for surface,
@ -3477,7 +3477,7 @@ Version 2.18.0: April 9, 2011
This automatic adjustment is suggested rather than This automatic adjustment is suggested rather than
explicit definition of the initial guesses through explicit definition of the initial guesses through
SOLUTION_MODIFY; -activities. However, the -activities SOLUTION_MODIFY; -activities. However, the -activities
identifier may be used and will supercede the automatic identifier may be used and will supersede the automatic
adjustment. adjustment.
The adjustment of the initial guesses for activities The adjustment of the initial guesses for activities
@ -3717,7 +3717,7 @@ Version 2.18.0: April 9, 2011
The example below is indented to indicate which The example below is indented to indicate which
information is necessary to change a data item. information is necessary to change a data item.
Working back through the indention levels for Working back through the indentation levels for
and item, each heading of a lower order is and item, each heading of a lower order is
necessary to define the data item. In the example necessary to define the data item. In the example
below, to change the number of moles of barite from below, to change the number of moles of barite from
@ -4183,7 +4183,7 @@ Version 2.18.0: April 9, 2011
-------- --------
svn 4830 svn 4830
-------- --------
Changed default for exchange species activty Changed default for exchange species activity
coefficients to be equal to the Pitzer coefficients to be equal to the Pitzer
aqueous activity coefficients when using Pitzer aqueous activity coefficients when using Pitzer
aqueous model. Default is aqueous model. Default is
@ -4467,7 +4467,7 @@ Version 2.17.0: February 25, 2010
phi(i,inf) = a + bt +ct^2 phi(i,inf) = a + bt +ct^2
beta(i) = d + et + ft^2 beta(i) = d + et + ft^2
where a, b, c, d, e, and f are empirical constants and t in Celcius. where a, b, c, d, e, and f are empirical constants and t in Celsius.
Data input of the constants are in the keyword data block SOLUTION_SPECIES Data input of the constants are in the keyword data block SOLUTION_SPECIES
using the new identifier -millero. using the new identifier -millero.
@ -4585,7 +4585,7 @@ Version 2.15.0: February 5, 2008
svn 2680 svn 2680
-------- --------
Identifiers for paramaters controlling the integration by Identifiers for parameters controlling the integration by
CVODE have been added in the KINETICS data block. CVODE have been added in the KINETICS data block.
-bad_step_max bad_steps -bad_step_max bad_steps
@ -5202,7 +5202,7 @@ Version 2.9:
------------------------------------------------------------ ------------------------------------------------------------
* Added new keyword COPY that allows a data entity * Added new keyword COPY that allows a data entity
to be copied from one index to a new index to be copied from one index to a new index
or to a range of indicies. Format is or to a range of indices. Format is
COPY keyword index index_start[-index_end] COPY keyword index index_start[-index_end]
@ -5241,7 +5241,7 @@ Version 2.9:
10 t = SYS("As") 10 t = SYS("As")
the function will return the total arsenic in the system. the function will return the total arsenic in the system.
(2) 5 argumens (2) 5 arguments
10 t = SYS("As", count_species, names$, types$, moles) 10 t = SYS("As", count_species, names$, types$, moles)
@ -5667,7 +5667,7 @@ Version 2.18.0: April 9, 2011
-------- --------
svn 5212 svn 5212
-------- --------
Subscript error in solver (ineq) when reseting deltas Subscript error in solver (ineq) when resetting deltas
after optimization failed. after optimization failed.
-------- --------
@ -5817,7 +5817,7 @@ Version 2.17.0: February 25, 2010
-------- --------
svn 4115 svn 4115
-------- --------
Fixed bugs with unititialized strings in Basic, which Fixed bugs with uninitialized strings in Basic, which
caused an error in renumbering with PhreeqcI. Tested caused an error in renumbering with PhreeqcI. Tested
most Basic functions. Fixed bugs with LG and GAMMA most Basic functions. Fixed bugs with LG and GAMMA
functions, which did not return the correct values functions, which did not return the correct values
@ -5833,7 +5833,7 @@ Version 2.17.0: February 25, 2010
SIT and Pitzer, each species has an unknown, so the SIT and Pitzer, each species has an unknown, so the
number of unknowns is large for a system with many number of unknowns is large for a system with many
elements. Now set the maximum iterations to be elements. Now set the maximum iterations to be
equal to the number of unknows plus the number of equal to the number of unknowns plus the number of
equations/inequalities. equations/inequalities.
-------- --------
@ -6193,7 +6193,7 @@ Version 2.13.1: January 16, 2007
svn 1368: (1) Added multicomponent diffusion in transport and svn 1368: (1) Added multicomponent diffusion in transport and
SOLUTION_SPECIES. (2) Added BASIC functions to obtain and SOLUTION_SPECIES. (2) Added BASIC functions to obtain and
modify the porosity in a cell. (3) Aded mobile surface and Donnan modify the porosity in a cell. (3) Added mobile surface and Donnan
option in SURFACE. (4) Added special BASIC function to change option in SURFACE. (4) Added special BASIC function to change
the diffusion coefficient of a SURFACE, and hence to the diffusion coefficient of a SURFACE, and hence to
change the status from mobile to immobile or immobile to change the status from mobile to immobile or immobile to
@ -6295,7 +6295,7 @@ SURFACE_SPECIES
Plane 2 (or d) is 0. Plane 2 (or d) is 0.
svn 1030: Fixed bug in tranport. Mixing was not printed svn 1030: Fixed bug in transport. Mixing was not printed
when using -cvode in kinetics. when using -cvode in kinetics.
svn 984: Fixed bug in transport when cell without a svn 984: Fixed bug in transport when cell without a
@ -6558,7 +6558,7 @@ Version 2.9 Date: Wed September 15, 2004
Added new keyword COPY that allows a data entity Added new keyword COPY that allows a data entity
to be copied from one index to a new index to be copied from one index to a new index
or to a range of indicies. Format is or to a range of indices. Format is
COPY keyword index index_start[-index_end] COPY keyword index index_start[-index_end]
@ -6603,7 +6603,7 @@ Version 2.9 Date: Wed September 15, 2004
10 t = SYS("As") 10 t = SYS("As")
the function will return the total arsenic in the system. the function will return the total arsenic in the system.
(2) 5 argumens (2) 5 arguments
10 t = SYS("As", count_species, names$, types$, moles) 10 t = SYS("As", count_species, names$, types$, moles)