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Had timing reversed in PhreeqcRM.cpp for heterogeneous case.

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Added AH2O_FACTOR 0.017 definition.

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@8778 1feff8c3-07ed-0310-ac33-dd36852eb9cd
This commit is contained in:
David L Parkhurst 2014-06-04 17:05:57 +00:00
parent 1c49558308
commit ab43d75b5f
2 changed files with 12 additions and 6 deletions
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1
global_structures.h
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@ -22,6 +22,7 @@
#define PASCAL_PER_ATM 1.01325E5 /* conversion from atm to Pa */
#define AVOGADRO 6.02252e23 /* atoms / mole */
#define pi 3.14159265358979
#define AH2O_FACTOR 0.017
#define TRUE 1
#define FALSE 0

17
model.cpp
View File

@ -1941,7 +1941,7 @@ jacobian_sums(void)
// factors for tanh attenuation to make ah2o positive
LDBLE y_sum = ah2o_unknown->f;
LDBLE x_h2o = mass_water_aq_x;
LDBLE a = 0.017;
LDBLE a = AH2O_FACTOR;
LDBLE lim = 95.0 - 100.0*a*y_sum/x_h2o;
LDBLE factor = -a*(x_h2o*(-0.5*tanh(lim) - 0.5) + (50.0*a*y_sum - 47.5 * x_h2o) / (cosh(lim)*cosh(lim))) /
(x_h2o*x_h2o);
@ -1966,7 +1966,7 @@ jacobian_sums(void)
{
for (i = 0; i < count_unknowns; i++)
{
array[ah2o_unknown->number * (count_unknowns + 1) + i] *= -0.017;
array[ah2o_unknown->number * (count_unknowns + 1) + i] *= -AH2O_FACTOR;
}
array[ah2o_unknown->number * (count_unknowns + 1) + ah2o_unknown->number] -=
mass_water_aq_x * exp(s_h2o->la * LOG_10);
@ -3956,14 +3956,19 @@ residuals(void)
{
// a = 0.017; Y = sum(m(i)); X = Mw (mass of water)
// Aw = (1 - a y/x) 0.5 (tanh(100 (0.95 - ay/x)) + 1) + 0.05 (0.5 (1 - tanh(100(0.95 - ay/x))))
residual[i] = exp(s_h2o->la * LOG_10) - ((1.0 - 0.017 * x[i]->f/mass_water_aq_x) *
0.5*(tanh(100.0*(0.95 - 0.017*x[i]->f/mass_water_aq_x)) + 1) +
0.05*0.5*(1.0 - tanh(100.0*(0.95 - 0.017*x[i]->f/mass_water_aq_x)))) ;
//residual[i] = exp(s_h2o->la * LOG_10) - ((1.0 - 0.017 * x[i]->f/mass_water_aq_x) *
// 0.5*(tanh(100.0*(0.95 - 0.017*x[i]->f/mass_water_aq_x)) + 1) +
// 0.05*0.5*(1.0 - tanh(100.0*(0.95 - 0.017*x[i]->f/mass_water_aq_x)))) ;
residual[i] = exp(s_h2o->la * LOG_10) - ((1.0 - AH2O_FACTOR * x[i]->f/mass_water_aq_x) *
0.5*(tanh(100.0*(0.95 - AH2O_FACTOR*x[i]->f/mass_water_aq_x)) + 1) +
0.05*0.5*(1.0 - tanh(100.0*(0.95 - AH2O_FACTOR*x[i]->f/mass_water_aq_x)))) ;
}
else
{
//residual[i] = mass_water_aq_x * exp(s_h2o->la * LOG_10) - mass_water_aq_x +
// 0.017 * x[i]->f;
residual[i] = mass_water_aq_x * exp(s_h2o->la * LOG_10) - mass_water_aq_x +
0.017 * x[i]->f;
AH2O_FACTOR * x[i]->f;
}
if (pitzer_model || sit_model)