mirror of
https://git.gfz-potsdam.de/naaice/iphreeqc.git
synced 2025-12-16 16:44:49 +01:00
ecaddcf49f
TestInterface.cpp TestInterface.h IPhreeqc.hpp IPhreeqc.h IPhreeqc.cpp module_output.cpp module_files.cpp fwrap.cpp fwrap2.cpp fwrap3.cpp IPhreeqc.cpp CVar.hxx ErrorReporter.hxx OutputFiles.hxx Phreeqc.hxx PhreeqcParser.hxx SelectedOutput.hxx Var.h Remove from IPhreeqc IPhreeqc.cpp IPhreeqc.h IPhreeqc.hpp module_output.cpp module_files.cpp git-svn-id: svn://136.177.114.72/svn_GW/IPhreeqc/branches/class@4213 1feff8c3-07ed-0310-ac33-dd36852eb9cd
594 lines
13 KiB
C++
594 lines
13 KiB
C++
#ifndef __IPHREEQC_LIB_H
|
|
#define __IPHREEQC_LIB_H
|
|
|
|
#include <map>
|
|
|
|
#include "Var.h"
|
|
|
|
/*! \brief Enumeration used to return error codes.
|
|
*/
|
|
typedef enum {
|
|
IPL_OK = 0,
|
|
IPL_OUTOFMEMORY = -1,
|
|
IPL_BADINSTANCE = -2,
|
|
IPL_BADVARTYPE = -3,
|
|
IPL_INVALIDARG = -4,
|
|
IPL_INVALIDROW = -5,
|
|
IPL_INVALIDCOL = -6,
|
|
} IPL_RESULT;
|
|
|
|
|
|
class IPhreeqc2;
|
|
|
|
#if defined(__cplusplus)
|
|
extern "C" {
|
|
#endif
|
|
|
|
/**
|
|
* Appends the given error message and increments the error count.
|
|
* Internally used to create an error condition.
|
|
* @internal
|
|
*/
|
|
int AddErrorM(int id, const char* error_msg);
|
|
|
|
/**
|
|
* TODO
|
|
* @internal
|
|
*/
|
|
// TODO void ClearErrors(void);
|
|
|
|
|
|
int CreateIPhreeqc(void);
|
|
|
|
IPL_RESULT DestroyIPhreeqc(int id);
|
|
|
|
/**
|
|
* Load the specified database file into phreeqc.
|
|
* @param filename The name of the phreeqc database to load.
|
|
* The full path will be required if the file is not
|
|
* in the current working directory.
|
|
* @return The number of errors encountered.
|
|
* @remarks
|
|
* Any previous database definitions are cleared.
|
|
* @par Fortran90 Interface:
|
|
* @htmlonly
|
|
* <CODE>
|
|
* <PRE>
|
|
* FUNCTION LoadDatabase(FILENAME)
|
|
* CHARACTER(LEN=*), INTENT(IN) :: FILENAME
|
|
* INTEGER :: LoadDatabase
|
|
* END FUNCTION LoadDatabase
|
|
* </PRE>
|
|
* </CODE>
|
|
* @endhtmlonly
|
|
*/
|
|
int LoadDatabaseM(int id, const char* filename);
|
|
|
|
/**
|
|
* Load the specified string as a database into phreeqc.
|
|
* @param input String containing data to be used as the phreeqc database.
|
|
* @return The number of errors encountered.
|
|
* @remarks
|
|
* Any previous database definitions are cleared.
|
|
* @par Fortran90 Interface:
|
|
* @htmlonly
|
|
* <CODE>
|
|
* <PRE>
|
|
* FUNCTION LoadDatabaseString(INPUT)
|
|
* CHARACTER(LEN=*), INTENT(IN) :: INPUT
|
|
* INTEGER :: LoadDatabaseString
|
|
* END FUNCTION LoadDatabaseString
|
|
* </PRE>
|
|
* </CODE>
|
|
* @endhtmlonly
|
|
*/
|
|
int LoadDatabaseStringM(int id, const char* input);
|
|
|
|
/**
|
|
* Unload any database currently loaded into phreeqc.
|
|
* @remarks
|
|
* Any previous database definitions are cleared.
|
|
*/
|
|
int UnLoadDatabaseM(int id);
|
|
|
|
/**
|
|
* Output the error messages normally stored in the phreeqc.err file to stdout.
|
|
* @par Fortran90 Interface:
|
|
* @htmlonly
|
|
* <CODE>
|
|
* <PRE>
|
|
* SUBROUTINE OutputLastError
|
|
* END SUBROUTINE OutputLastError
|
|
* </PRE>
|
|
* </CODE>
|
|
* @endhtmlonly
|
|
*/
|
|
void OutputLastErrorM(int id);
|
|
|
|
const char* GetLastErrorStringM(int id);
|
|
|
|
// TODO const char* GetLastWarningString(void);
|
|
|
|
|
|
const char* GetDumpStringM(int id);
|
|
|
|
int GetDumpLineCountM(int id);
|
|
|
|
const char* GetDumpLineM(int id, int n);
|
|
|
|
/**
|
|
* Accumlulate lines for input to phreeqc.
|
|
* @param line The line(s) to add for input to phreeqc.
|
|
* @retval VR_OK Success
|
|
* @retval VR_OUTOFMEMORY Out of memory
|
|
* @par Fortran90 Interface:
|
|
* @htmlonly
|
|
* <CODE>
|
|
* <PRE>
|
|
* FUNCTION AccumulateLine(LINE)
|
|
* CHARACTER(LEN=*), INTENT(IN) :: LINE
|
|
* INTEGER :: AccumulateLine
|
|
* END FUNCTION AccumulateLine
|
|
* </PRE>
|
|
* </CODE>
|
|
* @endhtmlonly
|
|
*/
|
|
IPL_RESULT AccumulateLineM(int id, const char *line);
|
|
|
|
/**
|
|
* Sets the selected_output flag on or off
|
|
* @param selected_output_on If non-zero turns on output to the <B>SELECTED_OUTPUT</B> (<B>selected.out</B> if unspecified) file.
|
|
* @par Fortran90 Interface:
|
|
* @htmlonly
|
|
* <CODE>
|
|
* <PRE>
|
|
* SUBROUTINE SetSelectedOutputOn(SELECTED_ON)
|
|
* LOGICAL, INTENT(IN) :: SELECTED_ON
|
|
* END SUBROUTINE SetSelectedOutputOn
|
|
* </PRE>
|
|
* </CODE>
|
|
* @endhtmlonly
|
|
*/
|
|
int GetSelectedOutputOnM(int id);
|
|
IPL_RESULT SetSelectedOutputOnM(int id, int value);
|
|
|
|
/**
|
|
* Sets the output flag on or off
|
|
* @param output_on If non-zero turns on output to the <B>phreeqc.out</B> file.
|
|
* @par Fortran90 Interface:
|
|
* @htmlonly
|
|
* <CODE>
|
|
* <PRE>
|
|
* SUBROUTINE SetOutputOn(OUTPUT_ON)
|
|
* LOGICAL, INTENT(IN) :: OUTPUT_ON
|
|
* END SUBROUTINE SetOutputOn
|
|
* </PRE>
|
|
* </CODE>
|
|
* @endhtmlonly
|
|
*/
|
|
int GetOutputOnM(int id);
|
|
IPL_RESULT SetOutputOnM(int id, int value);
|
|
|
|
/**
|
|
* Sets the error flag on or off
|
|
* @param error_on If non-zero turns on output to the <B>phreeqc.err</B> file.
|
|
* @par Fortran90 Interface:
|
|
* @htmlonly
|
|
* <CODE>
|
|
* <PRE>
|
|
* SUBROUTINE SetErrorOn(ERROR_ON)
|
|
* LOGICAL, INTENT(IN) :: ERROR_ON
|
|
* END SUBROUTINE SetOutputOn
|
|
* </PRE>
|
|
* </CODE>
|
|
* @endhtmlonly
|
|
*/
|
|
int GetErrorOnM(int id);
|
|
IPL_RESULT SetErrorOnM(int id, int value);
|
|
|
|
/**
|
|
* Sets the log flag on or off
|
|
* @param log_on If non-zero turns on output to the <B>phreeqc.log</B> file.
|
|
* @par Fortran90 Interface:
|
|
* @htmlonly
|
|
* <CODE>
|
|
* <PRE>
|
|
* SUBROUTINE SetLogOn(LOG_ON)
|
|
* LOGICAL, INTENT(IN) :: LOG_ON
|
|
* END SUBROUTINE SetLogOn
|
|
* </PRE>
|
|
* </CODE>
|
|
* @endhtmlonly
|
|
*/
|
|
int GetLogOnM(int id);
|
|
IPL_RESULT SetLogOnM(int id, int value);
|
|
|
|
/**
|
|
* Sets the dump flag on or off
|
|
* @param dump_on If non-zero turns on output to the <B>DUMP</B> (<B>dump.out</B> if unspecified) file.
|
|
* @par Fortran90 Interface:
|
|
* @htmlonly
|
|
* <CODE>
|
|
* <PRE>
|
|
* SUBROUTINE SetDumpOn(DUMP_ON)
|
|
* LOGICAL, INTENT(IN) :: DUMP_ON
|
|
* END SUBROUTINE SetDumpOn
|
|
* </PRE>
|
|
* </CODE>
|
|
* @endhtmlonly
|
|
*/
|
|
int GetDumpOnM(int id);
|
|
IPL_RESULT SetDumpOnM(int id, int value);
|
|
|
|
/**
|
|
* Sets the dump string flag on or off
|
|
* @param dump_string_on If non-zero captures as a string the output defined by the <B>DUMP</B> keyword.
|
|
* @par Fortran90 Interface:
|
|
* @htmlonly
|
|
* <CODE>
|
|
* <PRE>
|
|
* SUBROUTINE SetDumpStringOn(DUMP_STRING_ON)
|
|
* LOGICAL, INTENT(IN) :: DUMP_STRING_ON
|
|
* END SUBROUTINE SetDumpStringOn
|
|
* </PRE>
|
|
* </CODE>
|
|
* @endhtmlonly
|
|
*/
|
|
int GetDumpStringOnM(int id);
|
|
IPL_RESULT SetDumpStringOnM(int id, int value);
|
|
|
|
/**
|
|
* Runs the accumulated input sent to AccumulateLine.
|
|
* @return The number of errors encountered.
|
|
* @remarks
|
|
* The accumulated input is cleared upon completion.
|
|
* @pre LoadDatabase/LoadDatabaseString must have been called and returned 0 (zero) errors.
|
|
* @par Fortran90 Interface:
|
|
* @htmlonly
|
|
* <CODE>
|
|
* <PRE>
|
|
* FUNCTION RunAccumulated()
|
|
* INTEGER :: RunAccumulated
|
|
* END FUNCTION RunAccumulated
|
|
* </PRE>
|
|
* </CODE>
|
|
* @endhtmlonly
|
|
*/
|
|
int RunAccumulatedM(int id);
|
|
|
|
/**
|
|
* Runs the specified phreeqc input file.
|
|
* @param filename The name of the phreeqc input file to run.
|
|
* @return The number of errors encountered during the run.
|
|
* @pre LoadDatabase/LoadDatabaseString must have been called and returned 0 (zero) errors.
|
|
* @par Fortran90 Interface:
|
|
* @htmlonly
|
|
* <CODE>
|
|
* <PRE>
|
|
* FUNCTION RunFile(FILENAME)
|
|
* CHARACTER(LEN=*) :: FILENAME
|
|
* INTEGER :: RunFile
|
|
* END FUNCTION RunFile
|
|
* </PRE>
|
|
* </CODE>
|
|
* @endhtmlonly
|
|
*/
|
|
int RunFileM(int id, const char* filename);
|
|
|
|
/**
|
|
* Runs the specified string as input to phreeqc.
|
|
* @param input String containing phreeqc input.
|
|
* @return The number of errors encountered during the run.
|
|
* @pre LoadDatabase/LoadDatabaseString must have been called and returned 0 (zero) errors.
|
|
* @par Fortran90 Interface:
|
|
* @htmlonly
|
|
* <CODE>
|
|
* <PRE>
|
|
* FUNCTION RunString(INPUT)
|
|
* CHARACTER(LEN=*) :: INPUT
|
|
* INTEGER :: RunString
|
|
* END FUNCTION RunString
|
|
* </PRE>
|
|
* </CODE>
|
|
* @endhtmlonly
|
|
*/
|
|
int RunStringM(int id, const char* input);
|
|
|
|
/**
|
|
* Returns the number of rows currently contained within selected_output.
|
|
* @par Fortran90 Interface:
|
|
* @htmlonly
|
|
* <CODE>
|
|
* <PRE>
|
|
* FUNCTION GetSelectedOutputRowCount
|
|
* INTEGER :: GetSelectedOutputRowCount
|
|
* END FUNCTION GetSelectedOutputRowCount
|
|
* </PRE>
|
|
* </CODE>
|
|
* @endhtmlonly
|
|
*/
|
|
int GetSelectedOutputRowCountM(int id);
|
|
|
|
/**
|
|
* Returns the number of columns currently contained within selected_output.
|
|
* @par Fortran90 Interface:
|
|
* @htmlonly
|
|
* <CODE>
|
|
* <PRE>
|
|
* FUNCTION GetSelectedOutputColumnCount
|
|
* INTEGER :: GetSelectedOutputColumnCount
|
|
* END FUNCTION GetSelectedOutputColumnCount
|
|
* </PRE>
|
|
* </CODE>
|
|
* @endhtmlonly
|
|
*/
|
|
int GetSelectedOutputColumnCountM(int id);
|
|
|
|
/**
|
|
* Returns the \c VAR associated with the specified row and column.
|
|
* @param row The row index.
|
|
* @param col The column index.
|
|
* @param pVAR Pointer to the \c VAR to recieve the requested data.
|
|
* @retval VR_OK Success
|
|
* @retval VR_INVALIDROW The given row is out of range.
|
|
* @retval VR_INVALIDCOL The given column is out of range.
|
|
* @retval VR_OUTOFMEMORY Memory could not be allocated.
|
|
* @remarks
|
|
* Row 0 contains the column headings to the selected_ouput.
|
|
* @par Examples:
|
|
* The headings will include a suffix and/or prefix in order to differentiate the
|
|
* columns.
|
|
* @htmlonly
|
|
<p>
|
|
<table border=1>
|
|
|
|
<TR VALIGN="top">
|
|
<TH width=65%>
|
|
Input
|
|
</TH>
|
|
<TH width=35%>
|
|
Headings
|
|
</TH>
|
|
</TR>
|
|
|
|
<TR VALIGN="top">
|
|
<TD width=65%>
|
|
<CODE><PRE>
|
|
SELECTED_OUTPUT
|
|
-reset false
|
|
-totals Ca Na
|
|
</PRE></CODE>
|
|
</TD>
|
|
<TD width=35%>
|
|
<CODE><PRE>
|
|
Ca(mol/kgw) Na(mol/kgw)
|
|
</PRE></CODE>
|
|
</TD>
|
|
</TR>
|
|
|
|
<TR VALIGN="top">
|
|
<TD width=65%>
|
|
<CODE><PRE>
|
|
SELECTED_OUTPUT
|
|
-reset false
|
|
-molalities Fe+2 Hfo_sOZn+
|
|
</PRE></CODE>
|
|
</TD>
|
|
<TD width=35%>
|
|
<CODE><PRE>
|
|
m_Fe+2(mol/kgw) m_Hfo_sOZn+(mol/kgw)
|
|
</PRE></CODE>
|
|
</TD>
|
|
</TR>
|
|
|
|
<TR VALIGN="top">
|
|
<TD width=65%>
|
|
<CODE><PRE>
|
|
SELECTED_OUTPUT
|
|
-reset false
|
|
-activities H+ Ca+2
|
|
</PRE></CODE>
|
|
</TD>
|
|
<TD width=35%>
|
|
<CODE><PRE>
|
|
la_H+ la_Ca+2
|
|
</PRE></CODE>
|
|
</TD>
|
|
</TR>
|
|
|
|
<TR VALIGN="top">
|
|
<TD width=65%>
|
|
<CODE><PRE>
|
|
SELECTED_OUTPUT
|
|
-reset false
|
|
-equilibrium_phases Calcite Dolomite
|
|
</PRE></CODE>
|
|
</TD>
|
|
<TD width=35%>
|
|
<CODE><PRE>
|
|
Calcite d_Calcite Dolomite d_Dolomite
|
|
</PRE></CODE>
|
|
</TD>
|
|
</TR>
|
|
|
|
<TR VALIGN="top">
|
|
<TD width=65%>
|
|
<CODE><PRE>
|
|
SELECTED_OUTPUT
|
|
-reset false
|
|
-saturation_indices CO2(g) Siderite
|
|
</PRE></CODE>
|
|
</TD>
|
|
<TD width=35%>
|
|
<CODE><PRE>
|
|
si_CO2(g) si_Siderite
|
|
</PRE></CODE>
|
|
</TD>
|
|
</TR>
|
|
|
|
<TR VALIGN="top">
|
|
<TD width=65%>
|
|
<CODE><PRE>
|
|
SELECTED_OUTPUT
|
|
-reset false
|
|
-gases CO2(g) N2(g)
|
|
</PRE></CODE>
|
|
</TD>
|
|
<TD width=35%>
|
|
<CODE><PRE>
|
|
pressure "total mol" volume g_CO2(g) g_N2(g)
|
|
</PRE></CODE>
|
|
</TD>
|
|
</TR>
|
|
|
|
<TR VALIGN="top">
|
|
<TD width=65%>
|
|
<CODE><PRE>
|
|
SELECTED_OUTPUT
|
|
-reset false
|
|
-kinetic_reactants CH2O Pyrite
|
|
</PRE></CODE>
|
|
</TD>
|
|
<TD width=35%>
|
|
<CODE><PRE>
|
|
k_CH2O dk_CH2O k_Pyrite dk_Pyrite
|
|
</PRE></CODE>
|
|
</TD>
|
|
</TR>
|
|
|
|
<TR VALIGN="top">
|
|
<TD width=65%>
|
|
<CODE><PRE>
|
|
SELECTED_OUTPUT
|
|
-reset false
|
|
-solid_solutions CaSO4 SrSO4
|
|
</PRE></CODE>
|
|
</TD>
|
|
<TD width=35%>
|
|
<CODE><PRE>
|
|
s_CaSO4 s_SrSO4
|
|
</PRE></CODE>
|
|
</TD>
|
|
</TR>
|
|
|
|
</table>
|
|
* @endhtmlonly
|
|
* @par Fortran90 Interface:
|
|
* @htmlonly
|
|
* <CODE>
|
|
* <PRE>
|
|
* FUNCTION GetSelectedOutputValue(ROW,COL,VTYPE,DVALUE,SVALUE)
|
|
* INTEGER, INTENT(IN) :: ROW
|
|
* INTEGER, INTENT(IN) :: COL
|
|
* INTEGER, INTENT(OUT) :: VTYPE
|
|
* REAL*8, INTENT(OUT) :: DVALUE
|
|
* CHARACTER(LEN=*), INTENT(OUT) :: SVALUE
|
|
* INTEGER :: GetSelectedOutputValue
|
|
* END FUNCTION GetSelectedOutputValue
|
|
* </PRE>
|
|
* </CODE>
|
|
* @endhtmlonly
|
|
*/
|
|
IPL_RESULT GetSelectedOutputValueM(int id, int row, int col, VAR* pVAR);
|
|
|
|
/**
|
|
* TODO
|
|
* @par Fortran90 Interface:
|
|
* @htmlonly
|
|
* <CODE>
|
|
* <PRE>
|
|
* FUNCTION GetComponentCount
|
|
* INTEGER :: GetComponentCount
|
|
* END FUNCTION GetComponentCount
|
|
* </PRE>
|
|
* </CODE>
|
|
* @endhtmlonly
|
|
*/
|
|
int GetComponentCountM(int id);
|
|
|
|
/**
|
|
* TODO
|
|
* @par Fortran90 Interface:
|
|
* @htmlonly
|
|
* <CODE>
|
|
* <PRE>
|
|
* FUNCTION GetComponent
|
|
* INTEGER :: GetComponent
|
|
* END FUNCTION GetComponent
|
|
* </PRE>
|
|
* </CODE>
|
|
* @endhtmlonly
|
|
*/
|
|
const char* GetComponentM(int id, int n);
|
|
|
|
/**
|
|
* Send the accumulated input to stdout.
|
|
* This is the input that will be used for the next call to RunAccumulated.
|
|
* @par Fortran90 Interface:
|
|
* @htmlonly
|
|
* <CODE>
|
|
* <PRE>
|
|
* SUBROUTINE OutputLines
|
|
* END SUBROUTINE OutputLines
|
|
* </PRE>
|
|
* </CODE>
|
|
* @endhtmlonly
|
|
*/
|
|
void OutputLinesM(int id);
|
|
|
|
// TODO int RunWithCallback(PFN_PRERUN_CALLBACK pfn_pre, PFN_POSTRUN_CALLBACK pfn_post, void *cookie, int output_on, int error_on, int log_on, int selected_output_on);
|
|
|
|
// TODO int CatchErrors(PFN_CATCH_CALLBACK pfn, void *cookie);
|
|
|
|
/**
|
|
* TODO
|
|
* @par Fortran90 Interface:
|
|
* @htmlonly
|
|
* <CODE>
|
|
* <PRE>
|
|
* FUNCTION GetErrorLineCount
|
|
* INTEGER :: GetErrorLineCount
|
|
* END FUNCTION GetErrorLineCount
|
|
* </PRE>
|
|
* </CODE>
|
|
* @endhtmlonly
|
|
*/
|
|
int GetErrorLineCountM(int id);
|
|
|
|
/**
|
|
* TODO
|
|
* @par Fortran90 Interface:
|
|
* @htmlonly
|
|
* <CODE>
|
|
* <PRE>
|
|
* SUBROUTINE GetErrorLine
|
|
* INTEGER, INTENT(IN) :: N
|
|
* CHARACTER(LEN=*), INTENT(OUT) :: LINE
|
|
* END SUBROUTINE GetErrorLine
|
|
* </PRE>
|
|
* </CODE>
|
|
* @endhtmlonly
|
|
*/
|
|
const char* GetErrorLineM(int id, int n);
|
|
|
|
|
|
|
|
|
|
|
|
#if defined(__cplusplus)
|
|
}
|
|
#endif
|
|
|
|
class IPhreeqcLib
|
|
{
|
|
public:
|
|
static int CreateIPhreeqc(void);
|
|
static IPL_RESULT DestroyIPhreeqc(int n);
|
|
static IPhreeqc2* GetInstance(int n);
|
|
|
|
private:
|
|
static std::map<size_t, IPhreeqc2*> Instances;
|
|
static size_t InstancesIndex;
|
|
};
|
|
|
|
#endif // __IPHREEQC_LIB_H
|