mirror of
https://git.gfz-potsdam.de/naaice/iphreeqc.git
synced 2025-12-16 16:44:49 +01:00
Removed dead code from pitzer
Make lists only in prep. Fixed bug, needed to use sit_count_cations, etc. git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@9809 1feff8c3-07ed-0310-ac33-dd36852eb9cd
This commit is contained in:
David L Parkhurst
parent
b9b841411a
commit
e5a9600447
254
pitzer.cpp
254
pitzer.cpp
@ -1216,10 +1216,6 @@ pitzer(void)
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CONV = 1.0 / log(10.0);
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XX = 0.0;
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OSUM = 0.0;
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/*n
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I = *I_X;
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TK = *TK_X;
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*/
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I = mu_x;
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TK = tk_x;
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/* DH_AB(TK, &A, &B); */
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@ -1228,37 +1224,6 @@ pitzer(void)
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C TRANSFER DATA FROM TO M
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C
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*/
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#ifdef SKIP
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double log_min = log10(MIN_TOTAL);
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for (size_t j = 0; j < s_list.size(); j++)
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{
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i = s_list[j];
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if (spec[i]->lm > log_min)
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{
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M[i] = under(spec[i]->lm);
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}
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else
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{
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M[i] = 0.0;
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}
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}
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#endif
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#ifdef SKIP
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for (i = 0; i < 3 * count_s; i++)
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{
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IPRSNT[i] = FALSE;
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M[i] = 0.0;
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if (spec[i] != NULL && spec[i]->in == TRUE)
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{
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if (spec[i]->type == EX ||
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spec[i]->type == SURF || spec[i]->type == SURF_PSI)
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continue;
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M[i] = under(spec[i]->lm);
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if (M[i] > MIN_TOTAL)
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IPRSNT[i] = TRUE;
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}
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}
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#endif
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for (size_t j = 0; j < s_list.size(); j++)
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{
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i = s_list[j];
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@ -1278,13 +1243,6 @@ pitzer(void)
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{
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IPRSNT[IC] = TRUE;
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}
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/*
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ICON = 0;
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M[1] = 1.40070736;
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M[4] = 2.52131086E-05;
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M[140] = 4.59985435E-09;
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*/
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/*
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C
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C COMPUTE PITZER COEFFICIENTS' TEMPERATURE DEPENDENCE
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@ -1298,17 +1256,6 @@ pitzer(void)
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XX = XX + M[i] * fabs(spec[i]->z);
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OSUM = OSUM + M[i];
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}
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#ifdef SKIP
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for (i = 0; i < 2 * count_s + count_anions; i++)
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{
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LGAMMA[i] = 0.0;
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if (IPRSNT[i] == TRUE)
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{
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XX = XX + M[i] * fabs(spec[i]->z);
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OSUM = OSUM + M[i];
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}
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}
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#endif
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/*
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C
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C EQUATION (8)
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@ -1338,9 +1285,6 @@ pitzer(void)
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}
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XXX = 2.0 * DI;
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XXX = (1.0 - (1.0 + XXX - XXX * XXX * 0.5) * exp(-XXX)) / (XXX * XXX);
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/*GAMCLM=F+I*2.0e0*(BCX(1,IK,IC)+BCX(2,IK,IC)*XXX)+1.5e0*BCX(4,IK,IC)*I*I; */
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/*GAMCLM=F+I*2.0e0*(mcb0->U.b0 + mcb1->U.b1*XXX) + 1.5e0*mcc0->U.c0*I*I; */
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/*GAMCLM = F + I * 2.0e0 * (mcb0->p + mcb1->p * XXX) + 1.5e0 * mcc0->p * I * I; */
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GAMCLM = F1;
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if (mcb0 != NULL)
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GAMCLM += I * 2.0 * mcb0->p;
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@ -1367,14 +1311,11 @@ pitzer(void)
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/*
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* Sums for F, LGAMMA, and OSMOT
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*/
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//for (i = 0; i < count_pitz_param; i++)
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for (size_t j = 0; j < param_list.size(); j++)
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{
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int i = param_list[j];
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i0 = pitz_params[i]->ispec[0];
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i1 = pitz_params[i]->ispec[1];
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//if (IPRSNT[i0] == FALSE || IPRSNT[i1] == FALSE)
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// continue;
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z0 = spec[i0]->z;
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z1 = spec[i1]->z;
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param = pitz_params[i]->p;
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@ -1431,12 +1372,6 @@ pitzer(void)
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LGAMMA[i0] += 2.0 * M[i1] * etheta;
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LGAMMA[i1] += 2.0 * M[i0] * etheta;
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OSMOT += M[i0] * M[i1] * (etheta + I * ethetap);
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/*
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F += M[i0]*M[i1]*ETHETAP(z0, z1, I);
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LGAMMA[i0] += 2.0*M[i1]*(ETHETA(z0, z1, I) );
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LGAMMA[i1] += 2.0*M[i0]*(ETHETA(z0, z1, I) );
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OSMOT += M[i0]*M[i1]*(ETHETA(z0, z1, I) + I*ETHETAP(z0, z1, I) );
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*/
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}
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break;
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case TYPE_PSI:
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@ -1488,9 +1423,9 @@ pitzer(void)
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error_msg("TYPE_Other in pitz_param list.", STOP);
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break;
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}
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F += F_var;
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F1 += F_var;
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F2 += F_var;
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F += F_var;
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F1 += F_var;
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F2 += F_var;
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}
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/*
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@ -1503,24 +1438,6 @@ pitzer(void)
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F_var = (z0 == 1 ? F1 : (z0 == 2.0 ? F2 : F));
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LGAMMA[i] += z0 * z0 * F_var + z0 * CSUM;
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}
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#ifdef SKIP
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for (i = 0; i < count_cations; i++)
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{
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if (!IPRSNT[i])
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continue;
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z0 = fabs(spec[i]->z);
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F_var = (z0 == 1 ? F1 : (z0 == 2.0 ? F2 : F));
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LGAMMA[i] += z0 * z0 * F_var + z0 * CSUM;
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}
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for (i = 2 * count_s; i < 2 * count_s + count_anions; i++)
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{
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if (!IPRSNT[i])
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continue;
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z0 = fabs(spec[i]->z);
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F_var = (z0 == 1 ? F1 : (z0 == 2.0 ? F2 : F));
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LGAMMA[i] += z0 * z0 * F_var + z0 * CSUM;
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}
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#endif
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/*
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C
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C CONVERT TO MACINNES CONVENTION
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@ -1539,15 +1456,6 @@ pitzer(void)
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int i = s_list[j];
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LGAMMA[i] = LGAMMA[i] + spec[i]->z * PHIMAC;
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}
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#ifdef SKIP
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for (i = 0; i < 2 * count_s + count_anions; i++)
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{
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if (IPRSNT[i] == TRUE)
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{
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LGAMMA[i] = LGAMMA[i] + spec[i]->z * PHIMAC;
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}
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}
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#endif
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}
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COSMOT = 1.0 + 2.0 * OSMOT / OSUM;
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@ -1568,25 +1476,6 @@ pitzer(void)
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int i = s_list[j];
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spec[i]->lg_pitzer = LGAMMA[i] * CONV;
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}
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#ifdef SKIP
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for (i = 0; i < 2 * count_s + count_anions; i++)
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{
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if (IPRSNT[i] == FALSE)
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continue;
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/*spec[i]->lg=LGAMMA[i]*CONV; */
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spec[i]->lg_pitzer = LGAMMA[i] * CONV;
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/*
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output_msg(sformatf( "%d %s:\t%e\t%e\t%e\t%e \n", i, spec[i]->name, M[i], spec[i]->la, spec[i]->lg_pitzer, spec[i]->lg));
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*/
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}
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#endif
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/*
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output_msg(sformatf( "OSUM: %e\n", OSUM));
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output_msg(sformatf( "OSMOT: %e\n", OSMOT));
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output_msg(sformatf( "COSMOT: %e\n", COSMOT));
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output_msg(sformatf( "F: %e\n", F));
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output_msg(sformatf( "AW: %e\n", AW));
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*/
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/*
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*I_X = I;
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*COSMOT_X = COSMOT;
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@ -1594,104 +1483,6 @@ pitzer(void)
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return (OK);
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}
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#endif
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#ifdef SKIP
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/* ---------------------------------------------------------------------- */
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LDBLE Phreeqc::
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JAY(LDBLE X)
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/* ---------------------------------------------------------------------- */
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/*
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C
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C FUNCTION TO CALCULATE JAY AND JPRIME
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C
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C J0 AND J1, USED IN CALCULATION OF ETHETA AND ETHEAP
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C
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*/
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{
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LDBLE JAY;
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BDK(X);
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JAY = X / 4.0e0 - 1.0e0 + 0.5e0 * (BK[0] - BK[2]);
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return JAY;
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}
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/* ---------------------------------------------------------------------- */
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LDBLE Phreeqc::
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JPRIME(LDBLE L_Y)
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/* ---------------------------------------------------------------------- */
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{
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LDBLE L_DZ;
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BDK(L_Y);
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if (L_Y > 1.0e0)
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{
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L_DZ = -4.0e0 * pow(L_Y, (LDBLE) -1.1e0) / 9.0e0;
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}
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else
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{
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L_DZ = 0.8e0 * pow(L_Y, (LDBLE) -0.8e0);
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}
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return (L_Y * (.25e0 + L_DZ * (DK[0] - DK[2]) / 2.0e0));
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}
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/* ---------------------------------------------------------------------- */
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int Phreeqc::
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BDK(LDBLE X)
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/* ---------------------------------------------------------------------- */
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/*
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C
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C NUMERICAL APPROXIMATION TO THE INTEGRALS IN THE EXPRESSIONS FOR J0
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C AND J1. CHEBYSHEV APPROXIMATION IS USED. THE CONSTANTS 'AK' ARE
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C DEFINED IN BLOCK COMMON.
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C
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*/
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/*
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C
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C AK IS USED TO CALCULATE HIGHER ORDER ELECTROSTATIC TERMS IN
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C SUBROUTINE PITZER
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C
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*/
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{
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LDBLE AKX[42] = {
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1.925154014814667e0, -.060076477753119e0, -.029779077456514e0,
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-.007299499690937e0, 0.000388260636404e0, 0.000636874599598e0,
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0.000036583601823e0, -.000045036975204e0, -.000004537895710e0,
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0.000002937706971e0, 0.000000396566462e0, -.000000202099617e0,
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-.000000025267769e0, 0.000000013522610e0, 0.000000001229405e0,
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-.000000000821969e0, -.000000000050847e0, 0.000000000046333e0,
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0.000000000001943e0, -.000000000002563e0, -.000000000010991e0,
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0.628023320520852e0, 0.462762985338493e0, 0.150044637187895e0,
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-.028796057604906e0, -.036552745910311e0, -.001668087945272e0,
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0.006519840398744e0, 0.001130378079086e0, -.000887171310131e0,
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-.000242107641309e0, 0.000087294451594e0, 0.000034682122751e0,
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-.000004583768938e0, -.000003548684306e0, -.000000250453880e0,
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0.000000216991779e0, 0.000000080779570e0, 0.000000004558555e0,
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-.000000006944757e0, -.000000002849257e0, 0.000000000237816e0
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};
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/*
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LDBLE PRECISION AK, BK, DK
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COMMON / MX8 / AK(0:20,2),BK(0:22),DK(0:22)
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*/
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LDBLE *AK;
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LDBLE L_Z;
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int i;
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if (X <= 1.0e0)
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{
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L_Z = 4.0e0 * pow(X, (LDBLE) 0.2e0) - 2.0e0;
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AK = &AKX[0];
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}
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else
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{
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L_Z = 40.0e0 * pow(X, (LDBLE) -1.0e-1) / 9.0e0 - 22.0e0 / 9.0e0;
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AK = &AKX[21];
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}
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for (i = 20; i >= 0; i--)
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{
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BK[i] = L_Z * BK[i + 1] - BK[i + 2] + AK[i];
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DK[i] = BK[i + 1] + L_Z * DK[i + 1] - DK[i + 2];
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}
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return OK;
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}
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#endif
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/* ---------------------------------------------------------------------- */
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LDBLE Phreeqc::
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G(LDBLE L_Y)
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@ -1719,47 +1510,12 @@ GP(LDBLE L_Y)
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}
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return d;
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}
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#ifdef SKIP
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/* ---------------------------------------------------------------------- */
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int Phreeqc::
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ETHETAS(LDBLE ZJ, LDBLE ZK, LDBLE I, LDBLE * etheta, LDBLE * ethetap)
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/* ---------------------------------------------------------------------- */
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{
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LDBLE XCON, ZZ;
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LDBLE XJK, XJJ, XKK;
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*etheta = 0.0;
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*ethetap = 0.0;
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if (ZJ == ZK)
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return (OK);
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XCON = 6.0e0 * A0 * sqrt(I);
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ZZ = ZJ * ZK;
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/*
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C
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C NEXT 3 ARE EQUATION (A1)
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C
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*/
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XJK = XCON * ZZ;
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XJJ = XCON * ZJ * ZJ;
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XKK = XCON * ZK * ZK;
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/*
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C
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C EQUATION (A3)
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C
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*/
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*etheta =
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ZZ * (JAY(XJK) - JAY(XJJ) / 2.0e0 - JAY(XKK) / 2.0e0) / (4.0e0 * I);
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*ethetap =
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ZZ * (JPRIME(XJK) - JPRIME(XJJ) / 2.0e0 -
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JPRIME(XKK) / 2.0e0) / (8.0e0 * I * I) - *etheta / I;
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return (OK);
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}
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#endif
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/* ---------------------------------------------------------------------- */
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int Phreeqc::
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ETHETAS(LDBLE ZJ, LDBLE ZK, LDBLE I, LDBLE * etheta, LDBLE * ethetap)
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/* ---------------------------------------------------------------------- */
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{
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/* Revised ETHETAS code thanks to Wouter Falkena and the MoReS team, June, 2015 */
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*etheta = 0.0;
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*ethetap = 0.0;
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@ -2415,7 +2171,7 @@ model_pz(void)
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full_pitzer = FALSE;
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}
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#if defined(PITZER_LISTS)
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pitzer_make_lists();
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//pitzer_make_lists();
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#endif
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for (;;)
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{
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8
sit.cpp
8
sit.cpp
@ -1212,7 +1212,7 @@ model_sit(void)
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{
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full_pitzer = FALSE;
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}
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sit_make_lists();
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//sit_make_lists();
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for (;;)
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{
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mb_gases();
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@ -1651,15 +1651,15 @@ sit_make_lists(void)
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{
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case 0:
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min = 0;
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max = count_cations;
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max = sit_count_cations;
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break;
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case 1:
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min = count_s;
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max = count_s + count_neutrals;
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max = count_s + sit_count_neutrals;
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break;
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case 2:
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min = 2*count_s;
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max = 2*count_s + count_anions;
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max = 2*count_s + sit_count_anions;
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break;
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}
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for (int i = min; i < max; i++)
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