Rearranging IPhreeqc

git-svn-id: svn://136.177.114.72/svn_GW/IPhreeqc/trunk@4107 1feff8c3-07ed-0310-ac33-dd36852eb9cd
This commit is contained in:
Scott R Charlton 2010-02-23 05:05:19 +00:00
parent a36dd188d5
commit 44b93e6a6e
8 changed files with 21335 additions and 0 deletions

17
test/Makefile Normal file
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FFLAGS = -O3 -I../include
LDFLAGS = -L../lib
FLDFLAGS = -lgfortranbegin -lgfortran
%.o: %.f
$(FC) $(FFLAGS) $(TARGET_ARCH) -c -o $@ $<
all: kinn
clean:
$(RM) kinn.o kinn.exe kinn phreeqc.log phreeqc.out phreeqc.err selected.out
kinn: kinn.o ../lib/libiphreeqc.a
$(CXX) $(LDFLAGS) -o kinn kinn.o -liphreeqc $(FLDFLAGS)
kinn.o: kinn.f ../include/IPhreeqc.f.inc

168
test/kinn.f Normal file
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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
PROGRAM DRIVER
IMPLICIT NONE
INCLUDE 'IPhreeqc.f.inc'
INTEGER iresult
INTEGER i, j, k, rows, cols
INTEGER vtype
CHARACTER(30) svalue
INTEGER len
REAL*8 dvalue
iresult = LoadDatabase('llnl.dat')
IF (iresult.NE.VR_OK) THEN
CALL OutputLastError
STOP
ENDIF
!!!! DO 45 k=1,10
CALL SOLUTION(1.0, 1.0, 1.0)
CALL EQUILIBRIUM_PHASES('calcite', 0.0, 0.010)
CALL USER_PUNCH('Ca', 10)
!!!! CALL OutputLines
iresult = Run(.FALSE., .FALSE., .FALSE., .TRUE.)
IF (iresult.NE.VR_OK) THEN
CALL OutputLastError
STOP
ENDIF
rows = GetSelectedOutputRowCount()
cols = GetSelectedOutputColumnCount()
!!!! PRINT 10, 'Rows = ', rows
!!!! PRINT 10, 'Cols = ', cols
10 FORMAT(A,I3)
!
! output simulated selected output
!
! headings
DO 20 j=1,cols
iresult = GetSelectedOutputValue(0, j, vtype, dvalue, svalue)
len = INDEX(svalue, ' ')
PRINT 50, svalue(1:len-1), ACHAR(9)
20 CONTINUE
PRINT *
! values
DO 40 i=1,rows
DO 30 j=1,cols
iresult = GetSelectedOutputValue(i, j, vtype, dvalue, svalue)
IF (iresult.EQ.VR_OK) THEN
IF (vtype.eq.TT_EMPTY) THEN
PRINT 50, ' ', ACHAR(9)
ELSEIF(vtype.eq.TT_DOUBLE) THEN
PRINT 60, dvalue, ACHAR(9)
ELSEIF(vtype.eq.TT_STRING) THEN
len = INDEX(svalue, ' ')
PRINT 50, svalue(1:len-1), ACHAR(9)
ENDIF
ELSE
IF (iresult.eq.VR_INVALIDROW) THEN
PRINT 50, 'INVROW', ACHAR(9)
ELSEIF (iresult.eq.VR_INVALIDCOL) THEN
PRINT 50, 'INVCOL', ACHAR(9)
ELSE
PRINT 50, 'ERROR', ACHAR(9)
ENDIF
ENDIF
30 CONTINUE
PRINT *
40 CONTINUE
!!!!45 CONTINUE
50 FORMAT(A15,A,$)
60 FORMAT(1PG15.7E2,A,$)
END PROGRAM DRIVER
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
SUBROUTINE SOLUTION(C, Ca, Na)
REAL C, Ca, Na
CHARACTER(80) line
WRITE (line,100),'SOLUTION 1'
CALL AccumulateLine(line)
WRITE (line,110),'C ', C
CALL AccumulateLine(line)
WRITE (line,110),'Ca ', Ca
CALL AccumulateLine(line)
WRITE (line,110),'Na ', Na
CALL AccumulateLine(line)
100 FORMAT(A)
110 FORMAT(TR4,A,F8.4)
END SUBROUTINE SOLUTION
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
SUBROUTINE EQUILIBRIUM_PHASES(phase, si, amount)
REAL si, amount
CHARACTER*(*) phase
CHARACTER(80) line
WRITE (line,'(A)'),'EQUILIBRIUM_PHASES'
CALL AccumulateLine(line)
WRITE (line,'(TR4, A, F8.4, F8.4)'), phase, si, amount
CALL AccumulateLine(line)
END SUBROUTINE EQUILIBRIUM_PHASES
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
SUBROUTINE USER_PUNCH(element, max)
CHARACTER*(*) element
INTEGER max
INTEGER i
CHARACTER(800) line
CHARACTER(80) form
CHARACTER(30) heading(20)
WRITE (line,200),'USER_PUNCH'
CALL AccumulateLine(line)
DO i = 1,max
WRITE (heading(i), 210),
& i, '.name ',
& i, '.type ',
& i, '.moles '
END DO
WRITE (line, *), '-head ', (heading(i), i=1,max)
CALL AccumulateLine(line)
WRITE (line, 200), '-start'
CALL AccumulateLine(line)
WRITE (line, 220), '10 n = sys("'
& , element, '", count, names$, types$, moles)'
CALL AccumulateLine(line)
WRITE (line, 230), '20 n = ', max
CALL AccumulateLine(line)
WRITE (line, 240), '30 if count < ', max
& , ' then n = count'
CALL AccumulateLine(line)
WRITE (line, 200), '40 for i = 1 to count'
CALL AccumulateLine(line)
WRITE (line, 200), '50 PUNCH names$(i), types$(i), moles(i)'
CALL AccumulateLine(line)
WRITE (line, 200), '60 next i'
CALL AccumulateLine(line)
WRITE (line, 200), '70 list'
CALL AccumulateLine(line)
WRITE (line, 200), '-end'
CALL AccumulateLine(line)
WRITE (line, 200), 'SELECTED_OUTPUT'
CALL AccumulateLine(line)
!!! WRITE (line, 200), '-file srctest.txt'
!!! CALL AccumulateLine(line)
200 FORMAT(A)
210 FORMAT(3(I2,A))
220 FORMAT(A,A,A)
230 FORMAT(A,I2)
240 FORMAT(A,I2,A)
END SUBROUTINE USER_PUNCH
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
SUBROUTINE PHASES_FIX_PH
CHARACTER(80) line
INTEGER i
WRITE (line,500),'PHASES'
CALL AccumulateLine(line)
WRITE (line,510),'Fix_H+'
CALL AccumulateLine(line)
WRITE (line,510),'H+ = H+'
CALL AccumulateLine(line)
WRITE (line,510),'log_k 0.0'
CALL AccumulateLine(line)
500 FORMAT(A)
510 FORMAT(TR4,A)
END SUBROUTINE PHASES_FIX_PH

168
test/kinn.for Normal file
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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
PROGRAM DRIVER
IMPLICIT NONE
INCLUDE 'IPhreeqc.f90.inc'
INTEGER iresult
INTEGER i, j, k, rows, cols
INTEGER vtype
CHARACTER(30) svalue
INTEGER len
REAL*8 dvalue
iresult = LoadDatabase('llnl.dat')
IF (iresult.NE.VR_OK) THEN
CALL OutputLastError
STOP
ENDIF
!!!! DO 45 k=1,10
CALL SOLUTION(1.0, 1.0, 1.0)
CALL EQUILIBRIUM_PHASES('calcite', 0.0, 0.010)
CALL USER_PUNCH('Ca', 10)
!!!! CALL OutputLines
iresult = Run(.FALSE., .FALSE., .FALSE., .TRUE.)
IF (iresult.NE.VR_OK) THEN
CALL OutputLastError
STOP
ENDIF
rows = GetSelectedOutputRowCount()
cols = GetSelectedOutputColumnCount()
!!!! PRINT 10, 'Rows = ', rows
!!!! PRINT 10, 'Cols = ', cols
10 FORMAT(A,I3)
!
! output simulated selected output
!
! headings
DO 20 j=1,cols
iresult = GetSelectedOutputValue(0, j, vtype, dvalue, svalue)
len = INDEX(svalue, ' ')
PRINT 50, svalue(1:len-1), ACHAR(9)
20 CONTINUE
PRINT *
! values
DO 40 i=1,rows
DO 30 j=1,cols
iresult = GetSelectedOutputValue(i, j, vtype, dvalue, svalue)
IF (iresult.EQ.VR_OK) THEN
IF (vtype.eq.TT_EMPTY) THEN
PRINT 50, ' ', ACHAR(9)
ELSEIF(vtype.eq.TT_DOUBLE) THEN
PRINT 60, dvalue, ACHAR(9)
ELSEIF(vtype.eq.TT_STRING) THEN
len = INDEX(svalue, ' ')
PRINT 50, svalue(1:len-1), ACHAR(9)
ENDIF
ELSE
IF (iresult.eq.VR_INVALIDROW) THEN
PRINT 50, 'INVROW', ACHAR(9)
ELSEIF (iresult.eq.VR_INVALIDCOL) THEN
PRINT 50, 'INVCOL', ACHAR(9)
ELSE
PRINT 50, 'ERROR', ACHAR(9)
ENDIF
ENDIF
30 CONTINUE
PRINT *
40 CONTINUE
!!!!45 CONTINUE
50 FORMAT(A15,A,$)
60 FORMAT(1PG15.7E2,A,$)
END PROGRAM DRIVER
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
SUBROUTINE SOLUTION(C, Ca, Na)
REAL C, Ca, Na
CHARACTER(80) line
WRITE (line,100),'SOLUTION 1'
CALL AccumulateLine(line)
WRITE (line,110),'C ', C
CALL AccumulateLine(line)
WRITE (line,110),'Ca ', Ca
CALL AccumulateLine(line)
WRITE (line,110),'Na ', Na
CALL AccumulateLine(line)
100 FORMAT(A)
110 FORMAT(TR4,A,F8.4)
END SUBROUTINE SOLUTION
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
SUBROUTINE EQUILIBRIUM_PHASES(phase, si, amount)
REAL si, amount
CHARACTER*(*) phase
CHARACTER(80) line
WRITE (line,'(A)'),'EQUILIBRIUM_PHASES'
CALL AccumulateLine(line)
WRITE (line,'(TR4, A, F8.4, F8.4)'), phase, si, amount
CALL AccumulateLine(line)
END SUBROUTINE EQUILIBRIUM_PHASES
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
SUBROUTINE USER_PUNCH(element, max)
CHARACTER*(*) element
INTEGER max
INTEGER i
CHARACTER(800) line
CHARACTER(80) form
CHARACTER(30) heading(20)
WRITE (line,200),'USER_PUNCH'
CALL AccumulateLine(line)
DO i = 1,max
WRITE (heading(i), 210),
& i, '.name ',
& i, '.type ',
& i, '.moles '
END DO
WRITE (line, *), '-head ', (heading(i), i=1,max)
CALL AccumulateLine(line)
WRITE (line, 200), '-start'
CALL AccumulateLine(line)
WRITE (line, 220), '10 n = sys("'
& , element, '", count, names$, types$, moles)'
CALL AccumulateLine(line)
WRITE (line, 230), '20 n = ', max
CALL AccumulateLine(line)
WRITE (line, 240), '30 if count < ', max
& , ' then n = count'
CALL AccumulateLine(line)
WRITE (line, 200), '40 for i = 1 to count'
CALL AccumulateLine(line)
WRITE (line, 200), '50 PUNCH names$(i), types$(i), moles(i)'
CALL AccumulateLine(line)
WRITE (line, 200), '60 next i'
CALL AccumulateLine(line)
WRITE (line, 200), '70 list'
CALL AccumulateLine(line)
WRITE (line, 200), '-end'
CALL AccumulateLine(line)
WRITE (line, 200), 'SELECTED_OUTPUT'
CALL AccumulateLine(line)
!!! WRITE (line, 200), '-file srctest.txt'
!!! CALL AccumulateLine(line)
200 FORMAT(A)
210 FORMAT(3(I2,A))
220 FORMAT(A,A,A)
230 FORMAT(A,I2)
240 FORMAT(A,I2,A)
END SUBROUTINE USER_PUNCH
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
SUBROUTINE PHASES_FIX_PH
CHARACTER(80) line
INTEGER i
WRITE (line,500),'PHASES'
CALL AccumulateLine(line)
WRITE (line,510),'Fix_H+'
CALL AccumulateLine(line)
WRITE (line,510),'H+ = H+'
CALL AccumulateLine(line)
WRITE (line,510),'log_k 0.0'
CALL AccumulateLine(line)
500 FORMAT(A)
510 FORMAT(TR4,A)
END SUBROUTINE PHASES_FIX_PH

19220
test/llnl.dat Normal file

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1556
test/phreeqc.dat Normal file

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139
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