pyEQL 1.4.0rc9__cp311-cp311-macosx_11_0_arm64.whl

pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/tests/test_c.c

@@ -0,0 +1,148 @@
+#include <stdlib.h>
+#include <IPhreeqc.h>
+
+typedef int (*getFunc)(int);
+typedef IPQ_RESULT (*setFunc)(int, int);
+int TestGetSet(int, getFunc, setFunc);
+int TestGetSetInitOn(int, getFunc, setFunc);
+
+int
+main(int argc, const char* argv[])
+{
+  int id;
+  int r, c;
+  VAR v;
+
+  id = CreateIPhreeqc();
+  if (id < 0)
+  {
+    return EXIT_FAILURE;
+  }
+
+  /* Dump */
+  if (TestGetSet(id, GetDumpFileOn, SetDumpFileOn))
+  {
+    return EXIT_FAILURE;
+  }
+
+  /* Dump string */
+  if (TestGetSet(id, GetDumpStringOn, SetDumpStringOn))
+  {
+    return EXIT_FAILURE;
+  }
+
+  /* Error file */
+  if (TestGetSet(id, GetErrorFileOn, SetErrorFileOn))
+  {
+    return EXIT_FAILURE;
+  }
+
+  /* Error */
+  if (TestGetSetInitOn(id, GetErrorOn, SetErrorOn))
+  {
+    return EXIT_FAILURE;
+  }
+
+  /* Log */
+  if (TestGetSet(id, GetLogFileOn, SetLogFileOn))
+  {
+    return EXIT_FAILURE;
+  }
+
+  /* Output */
+  if (TestGetSet(id, GetOutputFileOn, SetOutputFileOn))
+  {
+    return EXIT_FAILURE;
+  }
+
+  /* Selected output */
+  if (TestGetSet(id, GetSelectedOutputFileOn, SetSelectedOutputFileOn))
+  {
+    return EXIT_FAILURE;
+  }
+
+  if (LoadDatabase(id, "phreeqc.dat") != 0)
+  {
+    OutputErrorString(id);
+    return EXIT_FAILURE;
+  }
+
+  if (RunFile(id, "ex2") != 0)
+  {
+    OutputErrorString(id);
+    return EXIT_FAILURE;
+  }
+
+  VarInit(&v);
+  for (r = 0; r < GetSelectedOutputRowCount(id); ++r)
+  {
+    for (c = 0; c < GetSelectedOutputColumnCount(id); ++c)
+    {
+      if (GetSelectedOutputValue(id, r, c, &v) != IPQ_OK)
+      {
+        return EXIT_FAILURE;
+      }
+      VarClear(&v);
+    }
+  }
+  
+  if (DestroyIPhreeqc(id) != IPQ_OK)
+  {
+    OutputErrorString(id);
+    return EXIT_FAILURE;
+  }
+
+  return EXIT_SUCCESS;
+}
+
+int 
+TestGetSet(int id, getFunc gf, setFunc sf)
+{
+  if (gf(id))
+  {  
+    return EXIT_FAILURE;
+  }
+  
+  if (sf(id, 1) != IPQ_OK)
+  {
+    return EXIT_FAILURE;
+  }
+  
+  if (!gf(id))
+  {
+    return EXIT_FAILURE;
+  }
+  
+  if (sf(id,0) != IPQ_OK)
+  {
+    return EXIT_FAILURE;
+  }
+  
+  return EXIT_SUCCESS;
+}
+
+int
+TestGetSetInitOn(int id, getFunc gf, setFunc sf)
+{
+    if (!gf(id))
+    {
+        return EXIT_FAILURE;
+    }
+
+    if (sf(id, 0) != IPQ_OK)
+    {
+        return EXIT_FAILURE;
+    }
+
+    if (gf(id))
+    {
+        return EXIT_FAILURE;
+    }
+
+    if (sf(id, 1) != IPQ_OK)
+    {
+        return EXIT_FAILURE;
+    }
+
+    return EXIT_SUCCESS;
+}

pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/tests/test_cxx.cxx

@@ -0,0 +1,152 @@
+#include <cstdlib>
+#include <iostream>
+#include <IPhreeqc.hpp>
+
+template <class TClass> class TTestGetSet
+{
+private:
+  bool (TClass::*_get)(void)const;
+  void (TClass::*_set)(bool);
+  TClass* _p;
+public:
+  TTestGetSet(TClass* p, bool(TClass::*get)(void)const, void(TClass::*set)(bool))
+    {
+      _p = p;
+      _get = get;
+      _set = set;
+    }
+  int Test(void)
+    {
+      if ((*_p.*_get)())
+      {
+        return EXIT_FAILURE;
+      }
+
+      (*_p.*_set)(true);
+
+      if (!(*_p.*_get)())
+      {
+        return EXIT_FAILURE;
+      }
+
+      (*_p.*_set)(false);
+
+      if ((*_p.*_get)())
+      {
+        return EXIT_FAILURE;
+      }
+
+      return EXIT_SUCCESS;
+    }
+
+  int TestInitOn(void)
+  {
+      if (!(*_p.*_get)())
+      {
+          return EXIT_FAILURE;
+      }
+
+      (*_p.*_set)(false);
+
+      if ((*_p.*_get)())
+      {
+          return EXIT_FAILURE;
+      }
+
+      (*_p.*_set)(true);
+
+      if (!(*_p.*_get)())
+      {
+          return EXIT_FAILURE;
+      }
+
+      return EXIT_SUCCESS;
+  }
+};
+
+int
+main(int argc, const char* argv[])
+{
+  IPhreeqc iphreeqc;
+
+  // Dump
+  TTestGetSet<IPhreeqc> testDump(&iphreeqc, &IPhreeqc::GetDumpFileOn, &IPhreeqc::SetDumpFileOn);
+  if (testDump.Test() != EXIT_SUCCESS)
+  {
+    return EXIT_FAILURE;
+  }
+
+  // Dump string
+  TTestGetSet<IPhreeqc> testDumpString(&iphreeqc, &IPhreeqc::GetDumpStringOn, &IPhreeqc::SetDumpStringOn);
+  if (testDumpString.Test() != EXIT_SUCCESS)
+  {
+    return EXIT_FAILURE;
+  }
+
+  // Error file
+  TTestGetSet<IPhreeqc> testErrorFile(&iphreeqc, &IPhreeqc::GetErrorFileOn, &IPhreeqc::SetErrorFileOn);
+  if (testErrorFile.Test() != EXIT_SUCCESS)
+  {
+    return EXIT_FAILURE;
+  }
+
+  // Error
+  TTestGetSet<IPhreeqc> testError(&iphreeqc, &IPhreeqc::GetErrorOn, &IPhreeqc::SetErrorOn);
+  if (testError.TestInitOn() != EXIT_SUCCESS)
+  {
+    return EXIT_FAILURE;
+  }
+
+
+  // Log
+  TTestGetSet<IPhreeqc> testLog(&iphreeqc, &IPhreeqc::GetLogFileOn, &IPhreeqc::SetLogFileOn);
+  if (testLog.Test() != EXIT_SUCCESS)
+  {
+    return EXIT_FAILURE;
+  }
+
+  // Output
+  TTestGetSet<IPhreeqc> testOutput(&iphreeqc, &IPhreeqc::GetOutputFileOn, &IPhreeqc::SetOutputFileOn);
+  if (testOutput.Test() != EXIT_SUCCESS)
+  {
+    return EXIT_FAILURE;
+  }
+
+  // Selected output
+  TTestGetSet<IPhreeqc> testSelectedOutput(&iphreeqc, &IPhreeqc::GetSelectedOutputFileOn, &IPhreeqc::SetSelectedOutputFileOn);
+  if (testSelectedOutput.Test() != EXIT_SUCCESS)
+  {
+    return EXIT_FAILURE;
+  }
+
+  if (iphreeqc.LoadDatabase("phreeqc.dat") != 0)
+  {
+    std::cout << iphreeqc.GetErrorString();
+    return EXIT_FAILURE;
+  }
+
+  if (iphreeqc.RunFile("ex2") != 0)
+  {
+    std::cout << iphreeqc.GetErrorString();
+    return EXIT_FAILURE;
+  }
+
+  VAR v;
+  ::VarInit(&v);
+  for (int r = 0; r < iphreeqc.GetSelectedOutputRowCount(); ++r)
+  {
+    for (int c = 0; c < iphreeqc.GetSelectedOutputColumnCount(); ++c)
+    {
+      if (iphreeqc.GetSelectedOutputValue(r, c, &v) != VR_OK)
+      {
+        return EXIT_FAILURE;
+      }
+	  if (::VarClear(&v) != VR_OK)
+      {
+        return EXIT_FAILURE;
+      }
+    }
+  }
+
+  return EXIT_SUCCESS;
+}

pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/tests/test_f90.F90

@@ -0,0 +1,328 @@
+FUNCTION F_MAIN()
+#ifndef IPHREEQC_NO_FORTRAN_MODULE
+  USE IPhreeqc
+#endif
+  IMPLICIT NONE
+#ifdef IPHREEQC_NO_FORTRAN_MODULE
+  INCLUDE 'IPhreeqc.f90.inc'
+#endif
+  INTEGER(KIND=4) id
+  
+  INTEGER(KIND=4)   r
+  INTEGER(KIND=4)   c
+  INTEGER(KIND=4)   t
+  REAL(KIND=8)      d
+  CHARACTER(LEN=80) s
+  
+  INTEGER(KIND=4) F_MAIN
+  INTEGER(KIND=4) TestGetSet
+  INTEGER(KIND=4) TestGetSetInitOn
+  INTEGER(KIND=4) TestGetSetName
+  
+  INTEGER(KIND=4),PARAMETER :: EXIT_SUCCESS = 0
+  INTEGER(KIND=4),PARAMETER :: EXIT_FAILURE = 1
+
+  id = CreateIPhreeqc()
+  IF (id.LT.0) THEN
+     F_MAIN = EXIT_FAILURE
+     RETURN
+  END IF
+  
+  IF (AccumulateLine(id, "SOLUTION 1").NE.IPQ_OK) THEN
+     CALL OutputErrorString(id)
+     F_MAIN = EXIT_FAILURE
+     RETURN
+  END IF 
+  
+  IF (ClearAccumulatedLines(id).NE.IPQ_OK) THEN
+     CALL OutputErrorString(id)
+     F_MAIN = EXIT_FAILURE
+     RETURN
+  END IF
+  
+  ! Dump
+  IF (TestGetSet(id,GetDumpFileOn,SetDumpFileOn).NE.0) THEN
+     F_MAIN = EXIT_FAILURE
+     RETURN
+  END IF
+  
+  ! Dump string
+  IF (TestGetSet(id,GetDumpStringOn,SetDumpStringOn).NE.0) THEN
+     F_MAIN = EXIT_FAILURE
+     RETURN
+  END IF
+  
+  ! Dump filename
+  IF (TestGetSetName(id,GetDumpFileName,SetDumpFileName).NE.0) THEN
+     F_MAIN = EXIT_FAILURE
+     RETURN
+  END IF
+  
+  ! Error file
+  IF (TestGetSet(id,GetErrorFileOn,SetErrorFileOn).NE.0) THEN
+     F_MAIN = EXIT_FAILURE
+     RETURN
+  END IF
+
+  ! Error
+  IF (TestGetSetInitOn(id,GetErrorOn,SetErrorOn).NE.0) THEN
+     F_MAIN = EXIT_FAILURE
+     RETURN
+  END IF
+
+  ! Log
+  IF (TestGetSet(id,GetLogFileOn,SetLogFileOn).NE.0) THEN
+     F_MAIN = EXIT_FAILURE
+     RETURN
+  END IF
+  
+  ! Output
+  IF (TestGetSet(id,GetOutputFileOn,SetOutputFileOn).NE.0) THEN
+     F_MAIN = EXIT_FAILURE
+     RETURN
+  END IF
+  
+  ! Output filename
+  IF (TestGetSetName(id,GetOutputFileName,SetOutputFileName).NE.0) THEN
+     F_MAIN = EXIT_FAILURE
+     RETURN
+  END IF  
+  
+  ! Selected output
+  IF (TestGetSet(id,GetSelectedOutputFileOn,SetSelectedOutputFileOn).NE.0) THEN
+     F_MAIN = EXIT_FAILURE
+     RETURN
+  END IF
+  
+  IF (LoadDatabase(id, "phreeqc.dat").NE.0) THEN
+     CALL OutputErrorString(id)
+     F_MAIN = EXIT_FAILURE
+     RETURN
+  END IF
+  
+  IF (SetOutputStringOn(id, .TRUE.).NE.IPQ_OK) THEN
+     CALL OutputErrorString(id)
+     F_MAIN = EXIT_FAILURE
+     RETURN
+  END IF  
+  
+  IF (RunFile(id, "ex2").NE.0) THEN
+     CALL OutputErrorString(id)
+     F_MAIN = EXIT_FAILURE
+     RETURN
+  END IF
+  
+  DO r=0,GetSelectedOutputRowCount(id)
+     DO c=1,GetSelectedOutputColumnCount(id)
+        IF (GetSelectedOutputValue(id,r,c,t,d,s).NE.IPQ_OK) THEN
+           CALL OutputErrorString(id)
+           F_MAIN = EXIT_FAILURE
+           RETURN
+        END IF
+     END DO
+  END DO
+  
+  DO r=1,GetOutputStringLineCount(id)
+     CALL GetOutputStringLine(id, r, s)
+  END DO 
+    
+  IF (DestroyIPhreeqc(id).NE.0) THEN
+     CALL OutputErrorString(id)
+     F_MAIN = EXIT_FAILURE
+     RETURN
+  END IF
+  
+  F_MAIN = EXIT_SUCCESS
+  RETURN
+  
+END FUNCTION F_MAIN
+
+
+FUNCTION TestGetSet(id,getFunc,setFunc)
+#ifndef IPHREEQC_NO_FORTRAN_MODULE
+  USE IPhreeqc
+#endif
+
+  IMPLICIT NONE
+#ifdef IPHREEQC_NO_FORTRAN_MODULE
+  INCLUDE 'IPhreeqc.f90.inc'
+#endif
+  INTEGER(KIND=4) id
+  INTEGER(KIND=4) TestGetSet
+  INTERFACE
+     FUNCTION getFunc(id)
+       INTEGER(KIND=4), INTENT(in) :: id
+       LOGICAL(KIND=4) getFunc
+     END FUNCTION getFunc
+  END INTERFACE
+  INTERFACE
+     FUNCTION setFunc(id,flag)
+       INTEGER(KIND=4), INTENT(in) :: id
+       LOGICAL(KIND=4), INTENT(in) :: flag
+       INTEGER(KIND=4) setFunc
+     END FUNCTION setFunc
+  END INTERFACE
+  INTEGER(KIND=4),PARAMETER :: EXIT_SUCCESS = 0
+  INTEGER(KIND=4),PARAMETER :: EXIT_FAILURE = 1
+
+  IF (getFunc(id)) THEN
+     TestGetSet = EXIT_FAILURE
+     WRITE(*,*) "FAILURE"
+     RETURN
+  END IF
+
+  IF (setFunc(id,.TRUE.).NE.IPQ_OK) THEN
+     TestGetSet = EXIT_FAILURE
+     WRITE(*,*) "FAILURE"
+     RETURN
+  END IF
+
+  IF (.NOT.getFunc(id)) THEN
+     TestGetSet = EXIT_FAILURE
+     WRITE(*,*) "FAILURE"
+     RETURN
+  END IF
+
+  IF (setFunc(id,.FALSE.).NE.IPQ_OK) THEN
+     TestGetSet = EXIT_FAILURE
+     WRITE(*,*) "FAILURE"
+     RETURN
+  END IF
+
+  IF (getFunc(id)) THEN
+     TestGetSet = EXIT_FAILURE
+     WRITE(*,*) "FAILURE"
+     RETURN
+  END IF
+
+  TestGetSet = EXIT_SUCCESS
+  RETURN
+
+END FUNCTION TestGetSet
+
+
+FUNCTION TestGetSetInitOn(id,getFunc,setFunc)
+#ifndef IPHREEQC_NO_FORTRAN_MODULE
+  USE IPhreeqc
+#endif
+
+  IMPLICIT NONE
+#ifdef IPHREEQC_NO_FORTRAN_MODULE
+  INCLUDE 'IPhreeqc.f90.inc'
+#endif
+  INTEGER(KIND=4) id
+  INTEGER(KIND=4) TestGetSetInitOn
+  INTERFACE
+     FUNCTION getFunc(id)
+       INTEGER(KIND=4), INTENT(in) :: id
+       LOGICAL(KIND=4) getFunc
+     END FUNCTION getFunc
+  END INTERFACE
+  INTERFACE
+     FUNCTION setFunc(id,flag)
+       INTEGER(KIND=4), INTENT(in) :: id
+       LOGICAL(KIND=4), INTENT(in) :: flag
+       INTEGER(KIND=4) setFunc
+     END FUNCTION setFunc
+  END INTERFACE
+  INTEGER(KIND=4),PARAMETER :: EXIT_SUCCESS = 0
+  INTEGER(KIND=4),PARAMETER :: EXIT_FAILURE = 1
+
+  IF (.NOT.(getFunc(id))) THEN
+     TestGetSetInitOn = EXIT_FAILURE
+     WRITE(*,*) "FAILURE" 
+     RETURN
+  END IF
+
+  IF (setFunc(id,.TRUE.).NE.IPQ_OK) THEN
+     TestGetSetInitOn = EXIT_FAILURE
+     WRITE(*,*) "FAILURE" 
+     RETURN
+  END IF
+
+  IF (.NOT.getFunc(id)) THEN
+     TestGetSetInitOn = EXIT_FAILURE
+     WRITE(*,*) "FAILURE" 
+     RETURN
+  END IF
+
+  IF (setFunc(id,.FALSE.).NE.IPQ_OK) THEN
+     TestGetSetInitOn = EXIT_FAILURE
+     WRITE(*,*) "FAILURE" 
+     RETURN
+  END IF
+
+  IF (getFunc(id)) THEN
+     TestGetSetInitOn = EXIT_FAILURE
+     WRITE(*,*) "FAILURE" 
+     RETURN
+  END IF
+
+  TestGetSetInitOn = EXIT_SUCCESS
+  RETURN
+
+END FUNCTION TestGetSetInitOn
+
+
+FUNCTION TestGetSetName(id,getFuncName,setFuncName)
+#ifndef IPHREEQC_NO_FORTRAN_MODULE
+  USE IPhreeqc
+#endif
+  
+  IMPLICIT NONE
+#ifdef IPHREEQC_NO_FORTRAN_MODULE
+  INCLUDE 'IPhreeqc.f90.inc'
+#endif
+  INTEGER(KIND=4) id
+  INTEGER(KIND=4) TestGetSetName
+  INTERFACE
+     SUBROUTINE getFuncName(id,fname)
+       INTEGER(KIND=4),  INTENT(in)  :: id
+       CHARACTER(LEN=*), INTENT(out) :: fname
+     END SUBROUTINE getFuncName
+  END INTERFACE
+  INTERFACE
+     FUNCTION setFuncName(id,fname)
+       INTEGER(KIND=4),  INTENT(in) :: id
+       CHARACTER(LEN=*), INTENT(in) :: fname
+       INTEGER(KIND=4) setFuncName
+     END FUNCTION setFuncName
+  END INTERFACE
+  INTEGER(KIND=4),PARAMETER :: EXIT_SUCCESS = 0
+  INTEGER(KIND=4),PARAMETER :: EXIT_FAILURE = 1
+  CHARACTER(LEN=80) FILEN
+  
+  CALL getFuncName(id,FILEN)
+  
+  FILEN = 'ABCDEFG'
+  
+  IF (setFuncName(id,FILEN).NE.IPQ_OK) THEN
+     TestGetSetName = EXIT_FAILURE
+     WRITE(*,*) "FAILURE" 
+     RETURN
+  END IF
+  
+  CALL getFuncName(id,FILEN)
+  IF (.NOT.LLE('ABCDEFG', FILEN)) THEN
+     TestGetSetName = EXIT_FAILURE
+     WRITE(*,*) "FAILURE" 
+     RETURN
+  END IF
+  
+  IF (setFuncName(id,'XYZ').NE.IPQ_OK) THEN
+     TestGetSetName = EXIT_FAILURE
+     WRITE(*,*) "FAILURE" 
+     RETURN
+  END IF
+  
+  CALL getFuncName(id,FILEN)
+  IF (.NOT.LLE('XYZ', FILEN)) THEN
+     TestGetSetName = EXIT_FAILURE
+     WRITE(*,*) "FAILURE" 
+     RETURN
+  END IF  
+  
+  TestGetSetName = EXIT_SUCCESS
+  RETURN
+  
+END FUNCTION TestGetSetName

pyEQL/phreeqc/iphreeqc_wrapper.cpp

@@ -0,0 +1,75 @@
+#include <IPhreeqc.h>
+#include <string>
+#include <vector>
+#include <stdexcept>
+
+class IPhreeqcWrapper {
+public:
+    IPhreeqcWrapper() {
+        id = CreateIPhreeqc();
+        if (id < 0) throw std::runtime_error("Failed to create IPhreeqc instance");
+    }
+
+    ~IPhreeqcWrapper() {
+        DestroyIPhreeqc(id);
+    }
+
+    void load_database(const std::string& db_path) {
+        if (LoadDatabase(id, db_path.c_str()) != 0) {
+            throw std::runtime_error(get_error_string());
+        }
+    }
+
+    void run_string(const std::string& input) {
+        if (RunString(id, input.c_str()) != 0) {
+            throw std::runtime_error(get_error_string());
+        }
+    }
+
+    std::string get_error_string() {
+        const char* err = GetErrorString(id);
+        return std::string(err ? err : "");
+    }
+
+    int get_selected_output_row_count() {
+        return GetSelectedOutputRowCount(id);
+    }
+
+    int get_selected_output_column_count() {
+        return GetSelectedOutputColumnCount(id);
+    }
+
+    int get_value(int row, int col, VAR& var) {
+        if (GetSelectedOutputValue(id, row, col, &var) != VR_OK) {
+            throw std::runtime_error(get_error_string());
+        }
+        return var.vresult;
+    }
+
+    int get_component_count() {
+        return GetComponentCount(id);
+    }
+
+    std::string get_component(int i) {
+        return GetComponent(id, i);
+    }
+
+    std::string get_dump_string() {
+        return GetDumpString(id);
+    }
+
+    int set_dump_string_on(int i) {
+        return SetDumpStringOn(id, i);
+    }
+
+    std::string get_log_string() {
+        return GetLogString(id);
+    }
+
+    int set_log_string_on(int i) {
+        return SetLogStringOn(id, i);
+    }
+
+private:
+    int id;
+};