mirror of
https://git.gfz-potsdam.de/naaice/iphreeqc.git
synced 2025-12-15 16:18:22 +01:00
Fixed Sg gfw and alkalinity in Amm.dat, phreeqc.dat, and pitzer.dat. Updated RELEASE.TXT
This commit is contained in:
David Parkhurst
parent
399344e2d5
commit
ce92a0c10d
126
RELEASE.TXT
126
RELEASE.TXT
@ -1,4 +1,62 @@
|
||||
Version @PHREEQC_VER@: @PHREEQC_DATE@
|
||||
|
||||
-----------------
|
||||
April 16, 2023
|
||||
-----------------
|
||||
PhreeqcRM: Added new methods to simplify getting and setting component and
|
||||
aqueous species concentrations.
|
||||
|
||||
New methods:
|
||||
GetIthConcentration(int i, std::vector<double>& c)--Gets the ith component concentration as
|
||||
of the last RunCells calculation. Total number of components is retrieved with GetComponentCount.
|
||||
GetIthSpeciesConcentration(int i, std::vector<double>& c)--Gets the ith aqueous species concentration as
|
||||
of the last RunCells calculation. Total number of aqueous species is retrieved with GetSpeciesCount.
|
||||
This method is for use with multicomponent diffusion, and SetSpeciesSaveOn must be set to true.
|
||||
SetIthConcentration(int i, std::vector<double>& c)--Sets the ith component concentration; done after
|
||||
transport calculations and before RunCells calculation. Total number of components is retrieved
|
||||
with GetComponentCount. SetIthConcentration must be run for every component before RunCells is called.
|
||||
SetIthConcentration(int i, std::vector<double>& c)--Sets the ith aqueous species concentration; done after
|
||||
transport calculations and before RunCells calculation. Total number of aqueous species is
|
||||
retrieved with GetSpeciesCount. This method is for use with multicomponent diffusion,
|
||||
and SetSpeciesSaveOn must be set to true. SetIthSpeciesConcentration must be run for every aqueous
|
||||
species before RunCells is called.
|
||||
|
||||
Fortran versions are
|
||||
RM_GetIthConcentration(id, i, c)
|
||||
RM_GetIthSpeciesConcentration(id, i, c)
|
||||
RM_SetIthConcentration(id, i, c)
|
||||
RM_SetIthSpeciesConcentration(id, i, c)
|
||||
|
||||
-----------------
|
||||
April 14, 2023
|
||||
-----------------
|
||||
PhreeqcRM: Added new methods to simplify setting initial conditions.
|
||||
|
||||
New initial conditions methods:
|
||||
InitialEquilibriumPhases2Module(equilibrium_phases);
|
||||
InitialExchanges2Module(exchanges);
|
||||
InitialGasPhases2Module(gas_phases);
|
||||
InitialKinetics2Module(kinetics);
|
||||
InitialSolutions2Module(solutions);
|
||||
InitialSolidSolutions2Module(solid_solutions);
|
||||
InitialSurfaces2Module(surfaces);
|
||||
|
||||
These methods are an alternative to InitialPhreeqc2Module, which used a 7 x nxyz array to
|
||||
set all initial conditions in one method call. The new methods set only one reactant at a
|
||||
time, and all methods use a single array of index numbers (referring to definitions in
|
||||
the InitialPhreeqc instance) of length nxyz (the number of user grid cells). The methods
|
||||
copy definitions from the InitialPhreeqc instance to define initial conditions in the
|
||||
model cells.
|
||||
|
||||
Fortran implementation is as follows:
|
||||
RM_InitialEquilibriumPhases2Module(id, equilibrium_phases);
|
||||
RM_InitialExchanges2Module(id, exchanges);
|
||||
RM_InitialGasPhases2Module(id, gas_phases);
|
||||
RM_InitialKinetics2Module(id, kinetics);
|
||||
RM_InitialSolutions2Module(id, solutions);
|
||||
RM_InitialSolidSolutions2Module(id, solid_solutions);
|
||||
RM_InitialSurfaces2Module(id, surfaces);
|
||||
|
||||
-----------------
|
||||
April 3, 2023
|
||||
-----------------
|
||||
@ -82,95 +140,99 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@
|
||||
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 the way BMI methods would be used to implement
|
||||
The following represents the way BMI methods would be used to implement
|
||||
a sequential, noniterative transport calculation:
|
||||
|
||||
PhreeqcRM phreeqc_rm(nxyz, nthreads);
|
||||
phreeqc_rm.BMI_Initialize("myfile.yaml");
|
||||
phreeqc_rm.Initialize("myfile.yaml");
|
||||
int ncomps;
|
||||
phreeqc_rm.BMI_GetValue("ComponentCount", &ncomps);
|
||||
phreeqc_rm.GetValue("ComponentCount", &ncomps);
|
||||
int ngrid;
|
||||
phreeqc_rm.BMI_GetValue("GridCellCount", ngrid);
|
||||
phreeqc_rm.GetValue("GridCellCount", ngrid);
|
||||
std::vector c(ngrid*ncomps, 0.0);
|
||||
phreeqc_rm.BMI_GetValue("Concentrations", c.data());
|
||||
phreeqc_rm.BMI_SetValue("TimeStep", 86400);
|
||||
phreeqc_rm.GetValue("Concentrations", c.data());
|
||||
phreeqc_rm.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());
|
||||
phreeqc_rm.SetValue("Time", time);
|
||||
phreeqc_rm.SetValue("Concentrations", c.data());
|
||||
phreeqc_rm.Update();
|
||||
phreeqc_rm.GetValue("Concentrations", c.data());
|
||||
}
|
||||
|
||||
The set of BMI methods is as follows:
|
||||
|
||||
std::string BMI_GetComponentName()
|
||||
std::string GetComponentName()
|
||||
Returns "PhreeqcRM".
|
||||
|
||||
double BMI_GetCurrentTime()
|
||||
double GetCurrentTime()
|
||||
Returns current time that has been set by the user.
|
||||
|
||||
double BMI_GetEndTime()
|
||||
double GetEndTime()
|
||||
Returns current time plus the time step.
|
||||
|
||||
int BMI_GetInputItemCount()
|
||||
int GetInputItemCount()
|
||||
Returns the number of variables that it is possible to set
|
||||
with BMI_SetValue.
|
||||
with SetValue.
|
||||
|
||||
std::vector<std::string> BMI_GetInputVarNames()
|
||||
std::vector<std::string> GetInputVarNames()
|
||||
Returns a list of the names of variables that can be set
|
||||
with BMI_SetValue.
|
||||
with SetValue.
|
||||
|
||||
int BMI_GetOutputItemCount()
|
||||
int GetOutputItemCount()
|
||||
Returns the number of variables that it is possible to retrieve
|
||||
with BMI_GetValue.
|
||||
with GetValue.
|
||||
|
||||
std::vector<std::string> BMI_GetOutputVarNames()
|
||||
std::vector<std::string> GetOutputVarNames()
|
||||
Returns a list of the names of variables that can be retrieved
|
||||
with BMI_GetValue.
|
||||
with GetValue.
|
||||
|
||||
double BMI_GetTimeStep()
|
||||
double GetTimeStep()
|
||||
Returns the current time step that has been set by the user.
|
||||
|
||||
std::string BMI_GetTimeUnits()
|
||||
std::string GetTimeUnits()
|
||||
Returns "seconds".
|
||||
|
||||
void BMI_GetValue(std::string name, void* dest)
|
||||
void GetValue(std::string name, void* dest)
|
||||
Returns a value or vector of values for the variable identified by name
|
||||
|
||||
void BMI_GetValuePtr(std::string name, void* dest)
|
||||
void GetValuePtr(std::string name, void* dest)
|
||||
Returns a pointer to current values of a variable. This method
|
||||
is available for selected variables.
|
||||
|
||||
int BMI_GetVarItemsize(std::string name)
|
||||
int 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)
|
||||
int 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)
|
||||
std::string GetVarType(std::string name)
|
||||
Returns the type of the variable identified by name: "int", "double", or
|
||||
"string".
|
||||
|
||||
std::string BMI_GetVarUnits(std::string name)
|
||||
std::string GetVarUnits(std::string name)
|
||||
Returns the units associated with the variable identified by name.
|
||||
|
||||
void BMI_Initialize(std::string config_file)
|
||||
void Initialize(std::string config_file)
|
||||
Same as InitializeYAML discussed above.
|
||||
|
||||
void BMI_SetValue(std::string name, void* src)
|
||||
void SetValue(std::string name, void* src)
|
||||
Sets the value or vector of values for the variable identified by name.
|
||||
|
||||
void BMI_Update(void)
|
||||
void 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.
|
||||
|
||||
BMI is implemented in Fortran with USE BMIPhreeqcRM. Methods are nemed with a
|
||||
prefix "bmif" and have an additional initial argument to identify the instance of
|
||||
BMIPhreeqcRM that is being used.
|
||||
|
||||
-----------------
|
||||
February 26, 2023
|
||||
-----------------
|
||||
|
||||
Loading…
x
Reference in New Issue
Block a user