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https://git.gfz-potsdam.de/naaice/iphreeqc.git
synced 2025-12-15 16:18:22 +01:00
Used new gcc on srv2rcolkr.
Cleaned up all the const errors when using constant string in arguments to functions. removed ex1. Modified makefile to include/exclude cl1mp. git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/trunk@2712 1feff8c3-07ed-0310-ac33-dd36852eb9cd
This commit is contained in:
David L Parkhurst
parent
b9520a207f
commit
25666df97c
@ -87,7 +87,8 @@ void cxxISolution::ConvertUnits()
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{
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struct master *master_ptr = master_bsearch (iter->first);
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if (master_ptr != NULL && (master_ptr->minor_isotope == TRUE)) continue;
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if (iter->second.get_description() == "H(1)" || iter->second.get_description() == "E") continue;
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//if (iter->second.get_description() == "H(1)" || iter->second.get_description() == "E") continue;
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if (strcmp(iter->second.get_description(),"H(1)") == 0 || strcmp(iter->second.get_description(), "E")) continue;
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if (iter->second.get_input_conc() <= 0.0) continue;
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/*
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* Convert liters to kg solution
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@ -116,7 +116,8 @@ void cxxISolutionComp::set_gfw()
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input_error++;
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return;
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}
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if (this->description == "Alkalinity" && this->as == "CaCO3")
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//if (this->description == "Alkalinity" && this->as == "CaCO3")
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if (strcmp(this->description,"Alkalinity") == 0 && strcmp(this->as, "CaCO3"))
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{
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gfw /= 2.;
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}
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15
Makefile
15
Makefile
@ -24,6 +24,11 @@ endif
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all: release debug
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Release: release
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Debug: debug
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RELEASE_DIR = Release
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DEBUG_DIR = Debug
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MAKEFILE = Makefile
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@ -78,8 +83,10 @@ debug:
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# #define gmp for inverse modeling
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# comment the following lines to remove multiprecision option
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DINVERSE_CL1MP=TRUE
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CL1MP_LIB=/z/parkplace/usr/lib/libgmp.a
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CL1MP_OBJS=cl1mp.o
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ifdef INVERSE_CL1MP
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DEFINE_INVERSE_CL1MP=-DINVERSE_CL1MP
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CL1MP_OBJS=cl1mp.o
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endif
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# -----------------------------------------------------------------------------
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#efence for debugging
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@ -89,7 +96,7 @@ EFENCE_LIB=-L$(HOME)/packages/efence
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# 2 Versions
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# -----------------------------------------------------------------------------
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ifeq ($(CFG), RELEASE)
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DEFINES = -DPHREEQC_CPP -DINVERSE_CL1MP
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DEFINES = -DPHREEQC_CPP $(DEFINE_INVERSE_CL1MP)
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VPATH = ..:../phreeqc
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INCLUDES = -I../phreeqc
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CXX = g++
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@ -99,7 +106,7 @@ ifeq ($(CFG), RELEASE)
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endif
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ifeq ($(CFG), DEBUG)
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DEFINES = -DPHREEQC_CPP -DINVERSE_CL1MP -DUSE_PHRQ_ALLOC
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DEFINES = -DPHREEQC_CPP -DUSE_PHRQ_ALLOC $(DEFINE_INVERSE_CL1MP)
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VPATH = ..:../phreeqc
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INCLUDES = -I../phreeqc
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CXX = g++
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@ -349,11 +349,14 @@ void cxxNameDouble::add_log_activities(const cxxNameDouble &addee, double f1, do
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}
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}
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void cxxNameDouble::add(char * key, double total)
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void cxxNameDouble::add(const char * token, double total)
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//
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// add to total for a specified element
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//
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{
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char key[MAX_LENGTH];
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strcpy(key, token);
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cxxNameDouble::iterator current = (*this).find(key);
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if (current != (*this).end()) {
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(*this)[key] = current->second + total;
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@ -48,7 +48,7 @@ public:
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void add_extensive(const cxxNameDouble &old, double factor);
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void add_intensive(const cxxNameDouble &addee, double fthis, double f2);
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void add_log_activities(const cxxNameDouble &addee, double fthis, double f2);
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void add(char * key, double total);
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void add(const char * key, double total);
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void multiply(double factor);
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void insert(char *str, double d) {
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10
System.cxx
10
System.cxx
@ -39,9 +39,13 @@ void cxxSystem::totalize(void)
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//add solution
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if (this->solution != NULL)
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{
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this->totals["O"] = this->solution->get_total_o();
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this->totals["H"] = this->solution->get_total_h();
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this->totals["Charge"] = this->solution->get_cb();
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char token[MAX_LENGTH];
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strcpy(token, "O");
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this->totals[token] = this->solution->get_total_o();
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strcpy(token, "H");
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this->totals[token] = this->solution->get_total_h();
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strcpy(token, "Charge");
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this->totals[token] = this->solution->get_cb();
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this->totals.add_extensive(this->solution->get_totals(), 1.0);
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}
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if (this->exchange != NULL)
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77
ex1
77
ex1
@ -1,77 +0,0 @@
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PRINT
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-status false
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TITLE Example 1.--Add uranium and speciate seawater.
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SOLUTION 1 SEAWATER FROM NORDSTROM ET AL. (1979)
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units ppm
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pH 8.22
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pe 8.451
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density 1.023
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temp 25.0
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redox O(0)/O(-2)
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Ca 412.3
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Mg 1291.8
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Na 10768.0
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K 399.1
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Fe 0.002
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Mn 0.0002 pe
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Si 4.28
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Cl 19353.0
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Alkalinity 141.682 as HCO3
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S(6) 2712.0
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N(5) 0.29 gfw 62.0
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N(-3) 0.03 as NH4
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U 3.3 ppb N(5)/N(-3)
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O(0) 1.0 O2(g) -0.7
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12C 1 .1
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SOLUTION_MASTER_SPECIES
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U U+4 0.0 238.0290 238.0290
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U(4) U+4 0.0 238.0290
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U(5) UO2+ 0.0 238.0290
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U(6) UO2+2 0.0 238.0290
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SOLUTION_SPECIES
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#primary master species for U
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#is also secondary master species for U(4)
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U+4 = U+4
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log_k 0.0
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U+4 + 4 H2O = U(OH)4 + 4 H+
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log_k -8.538
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delta_h 24.760 kcal
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U+4 + 5 H2O = U(OH)5- + 5 H+
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log_k -13.147
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delta_h 27.580 kcal
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#secondary master species for U(5)
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U+4 + 2 H2O = UO2+ + 4 H+ + e-
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log_k -6.432
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delta_h 31.130 kcal
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#secondary master species for U(6)
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U+4 + 2 H2O = UO2+2 + 4 H+ + 2 e-
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log_k -9.217
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delta_h 34.430 kcal
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UO2+2 + H2O = UO2OH+ + H+
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log_k -5.782
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delta_h 11.015 kcal
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2UO2+2 + 2H2O = (UO2)2(OH)2+2 + 2H+
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log_k -5.626
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delta_h -36.04 kcal
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3UO2+2 + 5H2O = (UO2)3(OH)5+ + 5H+
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log_k -15.641
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delta_h -44.27 kcal
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UO2+2 + CO3-2 = UO2CO3
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log_k 10.064
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delta_h 0.84 kcal
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UO2+2 + 2CO3-2 = UO2(CO3)2-2
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log_k 16.977
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delta_h 3.48 kcal
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UO2+2 + 3CO3-2 = UO2(CO3)3-4
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log_k 21.397
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delta_h -8.78 kcal
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PHASES
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Uraninite
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UO2 + 4 H+ = U+4 + 2 H2O
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log_k -3.490
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delta_h -18.630 kcal
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END
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USE solution 1
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REACTION_TEMPERATURE
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30
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END
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