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7e2201e213
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@6501 1feff8c3-07ed-0310-ac33-dd36852eb9cd
92 lines
2.3 KiB
QBasic
92 lines
2.3 KiB
QBasic
10 base_species$ = "Al(OH)3"
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20 base_species_charge$ = ""
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30 base_ligand$ = "OH-"
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40 prefix$ = "Al"
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50 ligand_charge$ = "-"
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60 n1 = 6
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70 dim ligand$(n1), lig$(4)
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80 data "OH","OD","OT","[18O]H","[18O]D","[18O]T"
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90 restore 80
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100 for i = 1 to n1
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110 read ligand$(i)
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120 next i
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180 total_eqns = 0
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190 eqns = 0
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200 for i = 1 to n1
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210 for j = 1 to n1
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220 for k = 1 to n1
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250 gosub 8000
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270 next k
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280 next j
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290 next i
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300 print eqns, total_eqns
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310 end
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8000 REM equation for different
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8010 lhs$ = base_species$
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8020 lhs$ = lhs$ + " + " + ligand$(i) + ligand_charge$
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8030 lhs$ = lhs$ + " + " + ligand$(j) + ligand_charge$
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8040 lhs$ = lhs$ + " + " + ligand$(k) + ligand_charge$
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8060 rhs$ = prefix$
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8070 rhs$ = rhs$ + ligand$(i)
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8080 rhs$ = rhs$ + ligand$(j)
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8090 rhs$ = rhs$ + ligand$(k)
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8110 rhs$ = rhs$ + base_species_charge$
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8120 rhs$ = rhs$ + " + 3" + base_ligand$
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8130 lig$(1) = ligand$(i)
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8140 lig$(2) = ligand$(j)
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8150 lig$(3) = ligand$(k)
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8160 lig$(4) = ""
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8170 gosub 9000
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8180 if (printit = 1) then print lhs$ + " = " + rhs$
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8190 REM if (printit = 0) then print "# " + lhs$ + " = " + rhs$
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8200 return
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9000 REM Sum minor isotopes
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9020 REM sum D
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9030 nd = 0
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9040 for ii = 1 to 4
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9050 if instr(lig$(ii),"D") > 0 then nd = nd + 1
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9060 next ii
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9070 REM sum T
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9080 nt = 0
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9090 for ii = 1 to 4
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9100 if instr(lig$(ii),"T") > 0 then nt = nt + 1
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9110 next ii
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9120 REM sum [18O]
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9130 n18o = 0
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9140 for ii = 1 to 4
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9150 if instr(lig$(ii),"[18O]") > 0 then n18o = n18o + 1
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9160 next ii
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9170 REM sum [13C]
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9180 n13C = 0
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9190 for ii = 1 to 4
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9200 if instr(lig$(ii),"[13C]") > 0 then n13C = n13C + 1
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9210 next ii
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9220 REM sum [14C]
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9230 n14C = 0
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9240 for ii = 1 to 4
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9250 if instr(lig$(ii),"[14C]") > 0 then n14C = n14C + 1
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9260 next ii
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9270 REM sum [34S]
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9280 n34s = 0
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9290 for ii = 1 to 4
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9300 if instr(lig$(ii),"[34S]") > 0 then n34s = n34s + 1
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9310 next ii
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9320 printit = 1
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9330 if (nd > 2) then printit = 0
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9340 if (nt > 1) then printit = 0
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9350 if (n18o > 2) then printit = 0
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9360 if (n13c > 2) then printit = 0
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9370 if (n14c > 1) then printit = 0
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9380 if (n34S > 2) then printit = 0
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9390 if (printit = 1) then eqns = eqns + 1
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9400 total_eqns = total_eqns + 1
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9410 return
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10080 data "OH","OD","OT","[18O]H","[18O]D","[18O]T"
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20080 data "HS","DS","TS","H[34S]","D[34S]","T[34S]"
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