mirror of
https://git.gfz-potsdam.de/naaice/iphreeqc.git
synced 2025-12-15 16:18:22 +01:00
Merge commit '8e3d93040af90c9c0c57e0ee8ad0dee0625746d6'
This commit is contained in:
Darth Vader
commit
8534959170
@ -1,4 +1,170 @@
|
||||
Version @PHREEQC_VER@: @PHREEQC_DATE@
|
||||
-----------------
|
||||
February 28, 2023
|
||||
-----------------
|
||||
PhreeqcRM: Revised names for PhreeqcRM test case source and output
|
||||
files (Tests subdirectory of distribution). Added tests SimpleAdvect_cpp
|
||||
and SimpleAdvect_f90, which produce the same results as Advect_cpp
|
||||
and Advect_f90, but with a minimal set of PhreeqcRM method calls.
|
||||
|
||||
-----------------
|
||||
February 26, 2023
|
||||
-----------------
|
||||
PhreeqcRM: Added method InitializeYAML to initialize a PhreeqcRM
|
||||
instance.
|
||||
|
||||
It is possible to use a YAML file to initialize the PhreeqcRM instance.
|
||||
If a GUI is used to define model input, a YAML file could be used to
|
||||
transfer the data from the GUI to a PhreeqcRM instance. The YAML file
|
||||
contains names of PhreeqcRM methods and associated data, for example:
|
||||
|
||||
RunFile:
|
||||
workers: true
|
||||
initial_phreeqc: true
|
||||
utility: true
|
||||
chemistry_name: advect.pqi
|
||||
|
||||
InitializeYAML can be used to process the directives defined in
|
||||
the YAML file. The method InitializeYAML is equivalent to BMI_Initialize.
|
||||
|
||||
A C++ class named YAMLPhreeqcRM is included in the Tests subdirectory
|
||||
of the PhreeqcRM distribution, which provides the capability to generate
|
||||
a PhreeqcRM YAML file. The file WriteYAMLFile.cpp generates a YAML file
|
||||
and advection_bmi_cpp.cpp reads and processes the file to initialize
|
||||
a PhreeqcRM instance.
|
||||
|
||||
-----------------
|
||||
February 26, 2023
|
||||
-----------------
|
||||
PhreeqcRM: Added a rudimentary BMI (Basic Model Interface) for C++.
|
||||
The interface adds minimal capabilities to the other methods of
|
||||
PhreeqcRM. The only new capabilities are (1) the capability to
|
||||
retrieve units for the variables for BMI_GetValues and BMI_SetValues,
|
||||
and (2) the capability to use YAML (YAML ain't Markup Language)
|
||||
to initialize a PhreeqcRM instance with the method BMI_Initialize
|
||||
(which is equivalent to the method InitializeYAML). 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
|
||||
that contains directives for PhreeqcRM methods that need to be run and
|
||||
the corresonding data needed to initialize a PhreeqcRM instance--for example,
|
||||
setting units; running a PHREEQC input file to define initial and
|
||||
boundary conditions; distribution of initial conditions to the model cells;
|
||||
setting initial porosity, saturation, temperature, and pressure.
|
||||
When a PhreeqcRM instance is created by the simulator, it can process
|
||||
the YAML file with BMI_Initialize to execute the specified PhreeqcRM methods
|
||||
to apply the data specified in the YAML file.
|
||||
|
||||
The following is represents complete sequential, noniterative transport calculation:
|
||||
|
||||
PhreeqcRM phreeqc_rm(nxyz, nthreads);
|
||||
phreeqc_rm.BMI_Initialize("myfile.yaml");
|
||||
int ncomps;
|
||||
phreeqc_rm.BMI_GetValue("ComponentCount", &ncomps);
|
||||
int ngrid;
|
||||
phreeqc_rm.BMI_GetValue("GridCellCount", ngrid);
|
||||
std::vector c(ngrid*ncomps, 0.0);
|
||||
phreeqc_rm.BMI_GetValue("Concentrations", c.data());
|
||||
phreeqc_rm.BMI_SetValue("TimeStep", 86400);
|
||||
for(double time = 0; time < 864000; time+=86400)
|
||||
{
|
||||
// Take a transport time step here and update the vector c.
|
||||
your_transport(c);
|
||||
phreeqc_rm.BMI_SetValue("Time", time);
|
||||
phreeqc_rm.BMI_SetValue("Concentrations", c.data());
|
||||
phreeqc_rm.BMI_Update();
|
||||
phreeqc_rm.BMI_GetValue("Concentrations", c.data());
|
||||
}
|
||||
|
||||
The complete set of BMI methods is as follows:
|
||||
|
||||
std::string BMI_GetComponentName()
|
||||
Returns "PhreeqcRM".
|
||||
|
||||
double BMI_GetCurrentTime()
|
||||
Returns current time that has been set by the user.
|
||||
|
||||
double BMI_GetEndTime()
|
||||
Returns current time plus the time step.
|
||||
|
||||
int BMI_GetInputItemCount()
|
||||
Returns the number of variables that it is possible to set
|
||||
with BMI_SetValue.
|
||||
|
||||
std::vector<std::string> BMI_GetInputVarNames()
|
||||
Returns a list of the names of variables that can be set
|
||||
with BMI_SetValue.
|
||||
|
||||
int BMI_GetOutputItemCount()
|
||||
Returns the number of variables that it is possible to retrieve
|
||||
with BMI_GetValue.
|
||||
|
||||
std::vector<std::string> BMI_GetOutputVarNames()
|
||||
Returns a list of the names of variables that can be retrieved
|
||||
with BMI_GetValue.
|
||||
|
||||
double BMI_GetTimeStep()
|
||||
Returns the current time step that has been set by the user.
|
||||
|
||||
std::string BMI_GetTimeUnits()
|
||||
Returns "seconds".
|
||||
|
||||
void BMI_GetValue(std::string name, void* dest)
|
||||
Returns a value or vector of values for the variable identified by name.
|
||||
|
||||
int BMI_GetVarItemsize(std::string name)
|
||||
Returns the number of bytes needed for one element of the variable
|
||||
identified by name.
|
||||
|
||||
int BMI_GetVarNbytes(std::string name)
|
||||
Returns the total number of bytes neded to store the value or vector
|
||||
of values identified by name.
|
||||
|
||||
std::string BMI_GetVarType(std::string name)
|
||||
Returns the type of the variable identified by name: "int", "double", or
|
||||
"string".
|
||||
|
||||
std::string BMI_GetVarUnits(std::string name)
|
||||
Returns the units associated with the variable identified by name.
|
||||
|
||||
void BMI_Initialize(std::string config_file)
|
||||
Same as InitializeYAML discussed above.
|
||||
|
||||
void BMI_SetValue(std::string name, void* src)
|
||||
Sets the value or vector of values for the variable identified by name.
|
||||
|
||||
void BMI_Update(void)
|
||||
Calculates chemical reactions for a time step. It is equivalent to
|
||||
the method RunCells. Equilibrium will be calculated between the solution
|
||||
and all equilibrium reactants (EQUILIBRIUM_PHASES, EXCHANGE, etc), and
|
||||
KINETICS will be integrated for the time step.
|
||||
|
||||
-----------------
|
||||
February 26, 2023
|
||||
-----------------
|
||||
PHREEQC: Fixed bug with Basic functions PR_P and PR_PHI. Values
|
||||
were incorrect after the first step when INCREMENTAL_REACTIONS
|
||||
was set to true.
|
||||
|
||||
-----------------
|
||||
February 25, 2023
|
||||
-----------------
|
||||
ALL PROGRAMS: Added the latest version of the database Thermoddem to
|
||||
the distributions of PHREEQC programs. The database was downloaded
|
||||
from https://thermoddem.brgm.fr/.
|
||||
|
||||
-----------------
|
||||
March 23, 2022
|
||||
-----------------
|
||||
PHREEQC: "MacInnes" was misspelled in one of the warning messages.
|
||||
|
||||
-----------------
|
||||
December 18, 2021
|
||||
-----------------
|
||||
PHREEQC: Fixed transport bug where the end cell should not have
|
||||
been processed in part of the calculation.
|
||||
|
||||
Version 3.7.3: December 2, 2021
|
||||
|
||||
-----------------
|
||||
November 27, 2021
|
||||
-----------------
|
||||
|
||||
Loading…
x
Reference in New Issue
Block a user