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olib.f
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c--------------olib.f---------------------------------------------------
c output routines called only by werami/meemum
c-----------------------------------------------------------------------
subroutine calpr0 (lu)
c----------------------------------------------------------------------
c calpr0 - output properties of an assemblage, can be called by either
c meemum or werami. if meemum, prints chemical potentials.
c----------------------------------------------------------------------
implicit none
include 'perplex_parameters.h'
character cprop*18, text*(lchar), tag*1, tag1*29, next(14)*1,
* znum*5
logical aqph, sol688, zbad
integer i, j, k, l, m, lu, id, inc, ct
double precision poiss, gcpd, zsite(m10,m11), zt, gga(k5,3,m14)
external gcpd, zbad
integer icomp,istct,iphct,icp
common/ cst6 /icomp,istct,iphct,icp
double precision gtot,fbulk,gtot1,fbulk1
common/ cxt81 /gtot,fbulk(k0),gtot1,fbulk1(k0)
integer kkp,np,ncpd,ntot
double precision cp3,amt
common/ cxt15 /cp3(k0,k19),amt(k19),kkp(k19),np,ncpd,ntot
integer jvar
double precision var,dvr,vmn,vmx
common/ cxt18 /var(l3),dvr(l3),vmn(l3),vmx(l3),jvar
character vnm*8
common/ cxt18a /vnm(l3)
double precision v,tr,pr,r,ps
common/ cst5 /v(l2),tr,pr,r,ps
integer ipot,jv,iv
common / cst24 /ipot,jv(l2),iv(l2)
logical mus
double precision mu
common/ cst330 /mu(k8),mus
integer hcp,idv
common/ cst52 /hcp,idv(k7)
integer ld, na1, na2, na3, nat
double precision x3, caq
common/ cxt16 /x3(k5,h4,mst,msp),caq(k5,l10),na1,na2,na3,nat,ld
integer jend
common/ cxt23 /jend(h9,m14+2)
integer length,com
character chars*1, card*400
common/ cst51 /length,com,chars(400),card
integer jnd
double precision aqg,q2,rt
common/ cxt2 /aqg(m4),q2(m4),rt,jnd(m4)
integer idaq, jdaq
logical laq
common/ cxt3 /idaq,jdaq,laq
integer jfct,jmct,jprct,jmuct
common/ cst307 /jfct,jmct,jprct,jmuct
integer nq,nn,ns,ns1,sn1,nqs,nqs1,sn,qn,nq1,nsa
common/ cst337 /nq,nn,ns,ns1,sn1,nqs,nqs1,sn,qn,nq1,nsa
double precision units, r13, r23, r43, r59, zero, one, r1
common/ cst59 /units, r13, r23, r43, r59, zero, one, r1
double precision z, pa, p0a, x, w, y, wl, pp
common/ cxt7 /y(m4),z(m4),pa(m4),p0a(m4),x(h4,mst,msp),w(m1),
* wl(m17,m18),pp(m4)
double precision cp
common/ cst12 /cp(k5,k10)
integer iam
common/ cst4 /iam
c----------------------------------------------------------------------
mus = .false.
c test for non-NaN chemical potentials
c probably unnecessary?
mus = .false.
do i = 1, jbulk
if (.not.isnan(mu(i))) then
mus = .true.
exit
end if
end do
c print standard potentials
write (lu,1000)
if (iam.eq.2) then
write (lu,1120) (vname(jv(i)),v(jv(i)), i = 1, ipot)
do i = 2, icont
write (lu,1121) i-1, cx(i-1)
end do
else
write (lu,1120) (vnm(i), var(i), i = 1, jvar)
end if
if (iopt(2).eq.0) then
cprop = 'molar proportions'
else
cprop = 'weight percentages'
end if
write (lu,1020) cprop, (cname(i), i = 1, icomp)
do i = 1, ntot
if (iopt(2).eq.0) then
write (lu,1030) pname(i),
c weight %
* props(17,i)*props(16,i)/psys(17)*1d2,
c vol %
* props(1,i)*props(16,i)/psys(1)*1d2,
c mol %
* props(16,i)/psys(16)*1d2,
c mol
* props(16,i),
c molar composition
* (pcomp(l,i), l = 1, icomp)
else
write (lu,1031) pname(i),
c weight %
* props(17,i)*props(16,i)/psys(17)*1d2,
c vol %
* props(1,i)*props(16,i)/psys(1)*1d2,
c mol %
* props(16,i)/psys(16)*1d2,
c mol
* props(16,i),
c weight composition
* (pcomp(l,i), l = 1, icomp)
end if
c if (lopt(28)) then
c do l = 1, icomp
c write (*,666)
c * cname(l),pcomp(l,i)/props(17,i)*1d3,
c * cname(l),atwt(l)*pcomp(l,i)/props(17,i)*1d3
c end do
c end if
end do
666 format ('cm[',a,'] := ',g14.6,'; cw[',a,'] := ',g14.6,';')
if (lopt(21).and.np.gt.0) then
c species_ouput
write (lu,'(/,a,/)') 'Phase speciation (molar proportions):'
tag = ' '
do i = 1, np
id = kkp(i)
c check for aqueous phase output
aqph = .false.
if (ksmod(id).eq.39.and.lopt(32)) then
if (caq(i,na1).gt.0d0) aqph = .true.
end if
if (ksmod(id).eq.20.and.spct(id).gt.5) then
inc = 5
else if (spct(id).gt.7) then
inc = 7
else
inc = spct(id)
end if
if (aqph) then
ct = nat
inc = 5
else
ct = spct(id)
end if
do k = 1, ct, inc
l = k + inc - 1
if (l.gt.ct) l = ct
if (ksmod(id).eq.20) then
c forward aqueous model
write (text,'(20(a,a,g12.5,a))')
* (spnams(j,id),': ',ysp(j,i),', ', j = k, l)
else if (aqph) then
m = 1
do j = k, l
if (j.le.ns) then
c solvent species
spnams(ns+m,id) = spnams(j,id)
if (lopt(26)) then
c mole fraction
ysp(ns+m,i) = caq(i,j)
else
c molality
ysp(ns+m,i) = caq(i,j)*caq(i,na2)
end if
else if (j.le.nsa) then
c solute species
spnams(ns+m,id) = aqnam(j-ns)
if (lopt(27)) then
c molality
ysp(ns+m,i) = caq(i,j)
else
c mole fraction
ysp(ns+m,i) = caq(i,j)/caq(i,na2)
end if
else
c special properties
if (j.eq.na1) then
spnams(ns+m,id) = 'ionic_st'
else if (j.eq.na2) then
spnams(ns+m,id) = 'tot_mola'
else if (j.eq.na3) then
spnams(ns+m,id) = 'solv_kfw'
else if (j.eq.na3+1) then
spnams(ns+m,id) = 'err_lgKw'
else if (j.eq.na3+2) then
spnams(ns+m,id) = 'pH'
else if (j.eq.na3+3) then
spnams(ns+m,id) = 'Delta_pH'
else if (j.eq.na3+4) then
spnams(ns+m,id) = 'solute_m'
else if (j.eq.na3+5) then
spnams(ns+m,id) = 'ref_chg'
else if (j.eq.nat) then
spnams(ns+m,id) = 'epsilon'
end if
ysp(ns+m,i) = caq(i,j)
end if
m = m + 1
end do
if (j.gt.nat) then
if (lopt(26).and.lopt(27)) then
c molar solvent
c molal solute
tag = '*'
tag1 ='*molar solvent, molal solute '
else if (lopt(27).and..not.lopt(26)) then
c all molal
tag = '*'
tag1 ='*molal '
else if (.not.lopt(26).and..not.lopt(27)) then
c molal solvent
c molar solute
tag = '*'
tag1 ='*molal solvent, molar solute '
end if
else
tag = ' '
end if
write (text,'(20(a,a,g12.5,a))')
* (spnams(ns+j,id),': ',ysp(ns+j,i),', ',
* j = 1, m - 1), tag
else
write (text,'(20(a,a,f8.5,a))')
* (spnams(j,id),': ',ysp(j,i),', ', j = k, l)
end if
call deblnk (text)
if (k.eq.1) then
write (lu,'(1x,a,4x,400a)') pname(i),
* chars(1:length)
else
write (lu,'(19x,400a)') chars(1:length)
end if
end do
end do
if (laq.and.lopt(32).and.tag.ne.' ') then
write (text,'(a)') tag1//'concentrations.'
call deblnk (text)
write (lu,'(/,400a)') chars(1:length)
end if
end if
sol688 = .false.
do l = 1, np
c 688 format solution model flag
if (ksmod(kkp(l)).eq.688) sol688 = .true.
end do
if (lopt(51).and.sol688) then
c reconstruct structural formulae
write (lu,'(/,a,/)') 'Structural formulae for 688 format '//
* 'solution models:'
write (lu,'(a,8x,a/)') ' Phase',' Site Multiplicity '//
* 'Molar Site Fractions'
do l = 1, np
id = kkp(l)
if (ksmod(id).ne.688) cycle
write (lu,'(1x,a)') pname(l)
c load speciation
do k = 1, spct(id)
pa(k) = ysp(k,l)
end do
c use zbad to convert to site fractions
sol688 = zbad(pa,id,zsite,pname(l),.false.,pname(l))
do i = 1, msite(id)
if (zmult(id,i).eq.0d0) then
zt = 0d0
c get total n for case temkin
do j = 1, zsp1(id,i)
zt = zt + zsite(i,j)
end do
else
zt = 1d0
end if
c counter
m = 1
do j = 1, zsp1(id,i)
if (zsite(i,j).lt.zero) cycle
c species name
read (znames(id,i,j),'(3a)') chars(m:m+2)
chars(m+3) = '('
c trim number
call znmtxt (zsite(i,j)/zt,next,ct)
c write the number
chars(m+4:m+3+ct) = next(1:ct)
chars(m+4+ct) = ')'
m = m + 5 + ct
end do
write (text,'(400a)') chars(1:m-1)
call unblnk (text)
if (zmult(id,i).ne.0d0) zt = tzmult(id,i)
c site multiplicity
write (znum,'(f5.2)') zt
write (lu,'(18x,a,4x,a,7x,(400a))') znames(id,i,0),znum,
* chars(1:length)
end do
if (zuffix(id).ne.' ') write (lu,'(11x,a,/)')
* 'Non-mixing stoichiometry: '//zuffix(id)
end do
else if (lopt(51)) then
write (lu,'(/,a,/)') 'Structural formulae for 688 format '//
* 'solution models: none stable.'
end if
if (lopt(24).and.np.gt.0) then
c ouput endmember molar g, partial molar g, and activities:
c electrolyte fluid is a special
c case because the electrolyte energies
c depend on the solvent properties
if (ksmod(id).eq.20) call solut0 (id)
do m = 1, 3
if (m.eq.1) then
write (lu,'(/,a,/)')
* 'Species molar Gibbs energies*:'
else if (m.eq.2) then
write (lu,'(/,a,/)')
* 'Species partial molar Gibbs energies:'
else
write (lu,'(/,a,/)') 'Species activities:'
end if
do i = 1, np
id = kkp(i)
if (spct(id).gt.5) then
inc = 6
else
inc = spct(id)
end if
c set internal dqf's
call setdqf(id)
do k = 1, lstot(id)
if (m.eq.1) then
if (ksmod(id).ne.20) then
c molar gibbs energies
gga(i,m,k) = gcpd(jend(id,2+k),.true.)
c add internal dqf's if present
do l = 1, jdqf(id)
if (iq(l).eq.k) then
gga(i,m,k) = gga(i,m,k) + dq(l)
exit
end if
end do
else
gga(i,m,k) = aqg(k)
end if
else if (m.eq.2) then
c partial molar gibbs energy and activities
if (mus) then
gga(i,m,k) = 0
do l = 1, icomp
gga(i,m,k) = gga(i,m,k)
* + cp(l,jend(id,2+k)) * mu(l)
end do
gga(i,3,k) = dexp((gga(i,m,k) - gga(i,1,k))
* /r/v(2))
else
gga(i,2:3,k) = nopt(7)
end if
end if
end do
do k = 1, lstot(id), inc
l = k + inc - 1
if (l.gt.lstot(id)) l = lstot(id)
if (m.lt.3) then
write (text,'(20(a,a,f16.3,a))') (spnams(j,id),': '
* ,gga(i,m,j),', ', j = k, l)
else
write (text,'(20(a,a,g14.6,a))') (spnams(j,id),': '
* ,gga(i,m,j),', ', j = k, l)
end if
call deblnk (text)
if (k.eq.1) then
write (lu,'(1x,a,4x,400a)') pname(i),
* chars(1:length)
else
write (lu,'(19x,400a)') chars(1:length)
end if
end do
end do
end do
write (lu,'(/,a,/)') '*these include internal DQFs if relevant'
write (lu,1161)
c excessive precision molar Gs:
do i = 1, ntot
write (lu,1171) pname(i),props(11,i)
end do
c bulk g is from averaged compositions,
c compare to chemical potentials, discrepancy
c should be due to averaging
write (lu,'(/,''mass balance errors (mole)''/)')
zt = 0d0
do i = 1, kbulk
write (lu,'(a,1pd12.3)') cname(i), fbulk(i) - cblk(i)
if (isnan(mu(i))) cycle
zt = zt + cblk(i)*mu(i)
end do
write (lu,'(/,''G_system (J/mol) = '',1pf16.3)') psys(11)
write (lu,'( ''mu_i*n_i (J/mol) = '',1pf16.3)') zt
write (lu,'( '' difference = '',1pd12.3)') psys(11) - zt
end if
write (lu,1160)
c phase/system summary, normal thermo:
do i = 1, ntot
c N, G, S, V, Cp, alpha, beta, density
write (lu,1170) pname(i),props(17,i),int(props(11,i)),
* props(15,i),
* props(1,i),(props(j,i),j=12,14),props(28,i),
* props(10,i)
end do
write (lu,1170) 'System ',psys(17),int(psys(11)),
* psys(15),psys(1),(psys(j),j=12,14),psys(28),psys(10)
if (aflu) write (lu,1170) 'System - Fluid',psys1(17),
* int(psys1(11)),psys1(15),psys1(1),(psys1(j),j=12,14),
* psys1(28),psys1(10)
if (iopt(14).gt.0) then
c phase/system summary, seismic:
write (lu,1190)
do i = 1, ntot
write (lu,1200) pname(i), (props(j,i), j = 3, 8),
* poiss(props(7,i),props(8,i))
end do
write (lu,1200) 'System ',(psys(j), j = 3, 8),
* poiss(psys(7),psys(8))
if (aflu) write (lu,1200) 'System - Fluid',(psys1(j), j = 3, 8)
* ,poiss(psys1(7),psys1(8))
if (iopt(14).eq.2) then
c phase/system summary, seismic derivatives:
write (lu,1240)
do i = 1, ntot
write (lu,1250) pname(i),props(18,i),props(20,i),
* props(19,i),props(21,i),props(22,i),
* props(25,i),props(23,i),props(26,i),
* props(24,i),props(27,i)
end do
write (lu,1250) 'System ',psys(18),psys(20),psys(19),
* psys(21),psys(22),psys(25),psys(23),psys(26),
* psys(24),psys(27)
if (aflu) write (lu,1250) 'System - Fluid',psys1(18),
* psys1(20),psys1(19),psys1(21),psys1(22),psys1(25),
* psys1(23),psys1(26),psys1(24),psys1(27)
end if
end if
if (.not.aflu.or.(aflu.and.psys1(1).eq.0)) then
c no fluid is present, or the system consists
c entirely of fluid (psys1(1)=0):
write (lu,1210)
write (lu,1040)
do i = 1, icomp
write (lu,1110) cname(i),
c absolute mol
* fbulk(i),
c absolute mass
* fbulk(i)*atwt(i),
c mass fraction, %
* fbulk(i)*atwt(i)/psys(17)*1d2,
c mol/kg
* fbulk(i)/psys(17)*1d3
end do
write (lu,1220)
write (lu,1060)
c enthalpy, specific enthalpy
* psys(2)/psys(1)*1d5/psys(10),
* psys(2)/psys(1)*1d5,
c entropy, specific entropy
* psys(15)/psys(1)*1d5/psys(10),
* psys(15)/psys(1)*1d5,
c cp, specific cp
* psys(12)/psys(1)*1d5/psys(10),
* psys(12)/psys(1)*1d5
else
c fluid is present
write (lu,1210)
write (lu,1080)
do i = 1, icomp
write (lu,1110) cname(i),
c true bulk
* fbulk(i),fbulk(i)*atwt(i),
* fbulk(i)*atwt(i)/psys(17)*1d2,
c mol/kg
* fbulk(i)/psys(17)*1d3,
c fluid-absent bulk
* fbulk1(i),
* fbulk1(i)*atwt(i),
* fbulk1(i)*atwt(i)/psys1(17)*1d2,
c mol/kg
* fbulk1(i)/psys1(17)*1d3
end do
write (lu,1220)
c true bulk properties:
write (lu,1060)
c enthalpy, specific enthalpy
* psys(2)/psys(1)*1d5/psys(10),
* psys(2)/psys(1)*1d5,
c entropy, specific entropy
* psys(15)/psys(1)*1d5/psys(10),
* psys(15)/psys(1)*1d5,
c cp, specific cp
* psys(12)/psys(1)*1d5/psys(10),
* psys(12)/psys(1)*1d5
c solid only bulk properties:
write (lu,1100)
c enthalpy, specific enthalpy
* psys1(2)/psys1(1)*1d5/psys1(10),
* psys1(2)/psys1(1)*1d5,
c entropy, specific entropy
* psys1(15)/psys1(1)*1d5/psys1(10),
* psys1(15)/psys1(1)*1d5,
c cp, specific cp
* psys1(12)/psys1(1)*1d5/psys(10),
* psys1(12)/psys1(1)*1d5
end if
if (lopt(6).and.aflu) then
c melt_is_fluid is T, and a fluid is
c present
write (lu,1231)
else if (.not.lopt(6)) then
c melt_is_fluid is F, melt might be
c stable
write (lu,1232)
end if
c if (lopt(28)) then
c667 format ('sm[',a,'] := ',g14.6,'; sw[',a,'] := ',g14.6,';',
c * 'sms[',a,'] := ',g14.6,'; sws[',a,'] := ',g14.6,';')
c do i = 1, icomp
c write (*,667) cname(i),fbulk(i)/psys(17)*1d3,
c * cname(i),fbulk(i)*atwt(i)/psys(17)*1d3,
c * cname(i),fbulk1(i)/psys1(17)*1d3,
c * cname(i),fbulk1(i)*atwt(i)/psys1(17)*1d3
c end do
c end if
c chemical potentials variance
write (lu,1130) (cname(i), i = 1, kbulk)
write (lu,1140) (mu(i), i = 1, kbulk)
write (lu,1070) 2, jbulk - ntot + 2
if (laq.and.lopt(25)) then
do i = 1, ntot
if (kkp(i).eq.idaq) then
c back calculation uses cblk to check for
c possible species, but for fractionation
c cblk in werami is the inital composition,
c ergo set cblk to the phase based bulk
c composition fbulk
cblk(1:kbulk) = fbulk(1:kbulk)
call aqrxdo (i,lu,.false.)
end if
end do
end if
write (lu,1010)
1000 format (/,40('-'),//,'Stable phases at:')
1010 format (/,40('-'),/)
1020 format (/,'Phase Compositions (',a,'):',
* /,19x,'wt %',6x,'vol %',5x,'mol %',5x,'mol ',
* 5x,20(1x,a,3x))
1030 format (1x,a,3x,3(f6.2,4x),g9.3,1x,20(f8.5,1x))
1031 format (1x,a,3x,3(f6.2,4x),g9.3,1x,20(f8.3,1x))
1040 format (14x,'mol',8x,'g',8x,'wt %',5x,'mol/kg')
1060 format (/,' Enthalpy (J/kg) = ',g12.6,/,
* ' Specific Enthalpy (J/m3) = ',g12.6,/,
* ' Entropy (J/K/kg) = ',g12.6,/,
* ' Specific Entropy (J/K/m3) = ',g12.6,/,
* ' Heat Capacity (J/K/kg) = ',g12.6,/,
* ' Specific Heat Capacity (J/K/m3) = ',g12.6,/)
1070 format (/,'Variance (c-p+',i1,') = ',i2,/)
1080 format (21x,'Complete Assemblage',30x,'Solid Only',
* /,14x,'mol',8x,'g',8x,'wt %',5x,'mol/kg',
* 10x,'mol',8x,'g',8x,'wt %',5x,'mol/kg')
1100 format (' Solid Enthalpy (J/kg) = ',g12.6,/,
* ' Solid Secific Enthalpy (J/m3) = ',g12.6,/,
* ' Solid Entropy (J/K/kg) = ',g12.6,/,
* ' Solid Specific Entropy (J/K/m3) = ',g12.6,/,
* ' Solid Heat Capacity (J/K/kg) = ',g12.6,/,
* ' Solid Specific Heat Capacity (J/K/m3) = ',g12.6,/)
1110 format (1x,a8,2x,4(f8.3,2x),5x,4(f8.3,2x))
1120 format (29x,a8,' = ',g12.6)
1121 format (29x,'X(C',i1,') = ',g12.6)
1130 format (/,'Chemical Potentials (J/mol):',//,2x,20(4x,a,5x))
1140 format (2x,20(1x,g13.6))
1160 format (/,'Molar Properties and Density:'
* /,20x,'N(g)',10x,'G(J)',5x,'S(J/K)',5x,'V(J/bar)',6x,
* 'Cp(J/K)',7x,'Alpha(1/K)',2x,'Beta(1/bar)',4x,'Cp/Cv',4x,
* 'Density(kg/m3)')
1161 format ('Excessive precision phase molar Gibbs energies (J):')
1170 format (1x,a,1x,f9.2,3x,i12,1x,12(g12.5,1x),3x,f7.4)
1171 format (1x,a,3x,f16.3)
1190 format (/,'Seismic Properties:'
* /,17x,'Gruneisen_T',6x,'Ks(bar)',6x,'Mu(bar)',
* 4x,'V0(km/s)',5x,'Vp(km/s)',5x,'Vs(km/s)',3x,
* 'Poisson ratio')
1200 format (1x,a,3x,12(g12.5,1x))
1210 format (/,'Bulk Composition:')
1220 format (/,'Other Bulk Properties:')
1231 format ('N.B.: melt, when stable, is identified as a fluid phase',
* ' for purposes of computing aggregate',/,'properties. To incl',
* 'ude melt properties in the solid aggregate set melt_is_',
* 'fluid to F.')
1232 format ('N.B.: melt, when stable, is identified as a solid phase',
* ' for purposes of computing aggregate',/,'properties. To excl',
* 'ude melt properties from the solid aggregate set melt_i',
* 's_fluid to T.')
1240 format (/,'Isochemical Seismic Derivatives:',
* /,16x,'Ks_T(bar/K)',2x,'Ks_P',2x,'Mu_T(bar/K)',
* 2x,'Mu_P',2x,'Vphi_T(km/s/K)',1x,'Vphi_P(km/s/bar)',1x,
* 'Vp_T(km/s/K)',2x,'Vp_P(km/s/bar)',2x,
* 'Vs_T(km/s/K)',2x,'Vs_P(km/s/bar)')
1250 format (1x,a,3x,2(f8.2,1x,f8.4,2x),12(g12.5,3x))
end
subroutine getloc (itri,jtri,ijpt,wt,nodata)
c-----------------------------------------------------------------------
c getloc computes local properties requested by either meemum or werami
c if called by werami and ijpt > 1 properties are computed as a
c weighted mixture (wt(i)) of the assemblages present at nodes (itri(i),
c jtri(i), i = 1, ijpt). otherwise (ijpt=1) the assemblage is that
c present at node itri(1), jtri(1).
c ncpdg -> ncpd
c npg -> np
c idbulk -> kkp
c xcoor -> x3
c also sets flags (could set a solvus flag):
c aflu -> fluid present
c fluid -> the phase is a fluid (indexed)
c see getphp got contents of props/psys/psys1 arrays
c----------------------------------------------------------------------
implicit none
include 'perplex_parameters.h'
integer i,j,k,l,ids,kd,lco(3),itri(4),jtri(4),ijpt
double precision wt(3), cst, xt
logical sick(i8), nodata, ssick, ppois, bulkg, bsick
c x-coordinates for the assemblage solutions
integer ld, na1, na2, na3, nat
double precision x3, caq
common/ cxt16 /x3(k5,h4,mst,msp),caq(k5,l10),na1,na2,na3,nat,ld
double precision p,t,xco2,u1,u2,tr,pr,r,ps
common/ cst5 /p,t,xco2,u1,u2,tr,pr,r,ps
c
integer ifp
logical fp
common/ cxt32 /ifp(k10), fp(h9)
c composition and model flags
c for final adaptive solution
integer kkp,np,ncpd,ntot
double precision cp3,amt
common/ cxt15 /cp3(k0,k19),amt(k19),kkp(k19),np,ncpd,ntot
double precision gtot,fbulk,gtot1,fbulk1
common/ cxt81 /gtot,fbulk(k0),gtot1,fbulk1(k0)
logical mus
double precision mu
common/ cst330 /mu(k8),mus
integer icomp,istct,iphct,icp
common/ cst6 /icomp,istct,iphct,icp
integer nq,nn,ns,ns1,sn1,nqs,nqs1,sn,qn,nq1,nsa
common/ cst337 /nq,nn,ns,ns1,sn1,nqs,nqs1,sn,qn,nq1,nsa
integer iam
common/ cst4 /iam
integer hcp,idv
common/ cst52 /hcp,idv(k7)
integer hs2p
double precision hsb
common/ cst84 /hsb(i8,4),hs2p(6)
double precision z, pa, p0a, x, w, y, wl, pp
common/ cxt7 /y(m4),z(m4),pa(m4),p0a(m4),x(h4,mst,msp),w(m1),
* wl(m17,m18),pp(m4)
integer idaq, jdaq
logical laq
common/ cxt3 /idaq,jdaq,laq
double precision units, r13, r23, r43, r59, zero, one, r1
common/ cst59 /units, r13, r23, r43, r59, zero, one, r1
c----------------------------------------------------------------------
c logarithmic_p option
10 if (lopt(14)) p = 1d1**p
c logarithmic_x option
if (lopt(37)) xco2 = 1d1**xco2
nodata = .false.
if (iam.ne.2) then
c WERAMI, PSSECT:
ias = iap(igrd(itri(1),jtri(1)))
c load the assemblage phase composition
c starting coordinates
do i = 1, ijpt
lco(i) = icox(igrd(itri(i),jtri(i)))
end do
c no data test
if (ias.ge.k3-1) then
nodata = .true.
goto 99
end if
np = iavar(1,ias)
ncpd = iavar(2,ias)
ntot = iavar(3,ias)
do i = 1, ntot
kkp(i) = idasls(i,ias)
end do
c get the dependent potentials
mu(1:kbulk) = 0d0
do i = 1, ijpt
kd = igrd(itri(i),jtri(i))
do j = 1, kbulk
mu(j) = mu(j) + wt(i) * amu(j,kd)
end do
end do
mus = .false.
do i = 1, kbulk
if (.not.isnan(mu(i))) then
mus = .true.
exit
end if
end do
end if
c initialize system props/flags
call insysp (ssick,ppois,bulkg,bsick)
do i = 1, ntot
ids = kkp(i)
c this is outside the solution
c conditional to allow pure H2O
c solvent
if (ids.eq.idaq) laq = .true.
if (i.le.np) then
if (fp(ids)) then
aflu = .true.
fluid(i) = .true.
else
fluid(i) = .false.
end if
if (iam.ne.2) then
c WERAMI, initialize
props(16,i) = 0d0
pa3(i,1:nstot(ids)) = 0d0
if (lopt(32).and.ksmod(ids).eq.39) then
c lagged speciation
do k = 1, nat
caq(i,k) = 0d0
end do
else
c set caq(*,na1) as it is used by
c getcmp to identify electrolytic fluids
caq(i,na1) = 0d0
end if
c start of the assemblage compositional
c coordinates in xco is in lco(l):
do l = 1, ijpt
kd = igrd(itri(l),jtri(l))
cst = wt(l)*bg(i,kd)