mirror of
https://git.gfz-potsdam.de/naaice/iphreeqc.git
synced 2025-12-15 16:18:22 +01:00
Ifdef'd ORCHESTRA.
Added lines at end of files. Ran test cases, a few had changes from format and Tony. git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/trunk@2182 1feff8c3-07ed-0310-ac33-dd36852eb9cd
This commit is contained in:
David L Parkhurst
parent
7ab1e21ce7
commit
37b1add946
@ -16,7 +16,9 @@
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#include <cassert> // assert
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#include <algorithm> // std::sort
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#include <sstream>
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#ifdef ORCHESTRA
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extern void ORCH_write_chemistry_species(std::ostream &chemistry_dat);
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#endif
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//////////////////////////////////////////////////////////////////////
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// Construction/Destruction
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//////////////////////////////////////////////////////////////////////
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@ -420,6 +422,7 @@ void cxxISolution::dump_xml(std::ostream& os, unsigned int indent)const
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}
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#endif
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#ifdef ORCHESTRA
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void cxxISolution::ORCH_write_chemistry(std::ostream &chemistry_dat)
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{
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this->ORCH_write_chemistry_water(chemistry_dat);
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@ -924,3 +927,4 @@ void cxxISolution::ORCH_write(std::ostream &chemistry_dat, std::ostream &input_d
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//std::cerr << chemistry_dat.str() << input_dat.str() << output_dat.str();
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}
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#endif
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15
ISolution.h
15
ISolution.h
@ -41,10 +41,19 @@ public:
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//void dump_xml(std::ostream& os, unsigned int indent = 0)const;
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void ConvertUnits();
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#ifdef ORCHESTRA
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void ORCH_write(std::ostream &chemistry_dat, std::ostream &input_dat, std::ostream &output_dat);
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void ORCH_write_chemistry(std::ostream &chemistry_dat);
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void ORCH_write_input(std::ostream &input_dat);
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void ORCH_write_output_vars(std::ostream &input_dat);
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private:
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void ORCH_write_chemistry_water(std::ostream &chemistry_dat);
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void ORCH_write_chemistry_primary(std::ostream &chemistry_dat);
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void ORCH_write_chemistry_total_O_H(std::ostream &chemistry_dat);
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void ORCH_write_chemistry_alkalinity(std::ostream &chemistry_dat);
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void ORCH_write_chemistry_minerals(std::ostream &chemistry_dat);
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#endif
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protected:
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friend class cxxISolutionComp; // for this->pe access
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@ -57,12 +66,6 @@ protected:
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public:
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//static std::map<int, cxxISolution>& map;
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private:
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void ORCH_write_chemistry_water(std::ostream &chemistry_dat);
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void ORCH_write_chemistry_primary(std::ostream &chemistry_dat);
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void ORCH_write_chemistry_total_O_H(std::ostream &chemistry_dat);
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void ORCH_write_chemistry_alkalinity(std::ostream &chemistry_dat);
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void ORCH_write_chemistry_minerals(std::ostream &chemistry_dat);
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};
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#endif // !defined(ISOLUTION_H_INCLUDED)
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230
Makefile
230
Makefile
@ -163,6 +163,7 @@ COMMON_CXXOBJS = \
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Surface.o \
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SurfaceCharge.o \
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SurfaceComp.o \
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System.o \
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Temperature.o \
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Utils.o
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@ -181,178 +182,127 @@ ${PROGRAM} : ${OBJECT_FILES}
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# CXX files
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#
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cxxKinetics.o: ../cxxKinetics.cxx ../Utils.h ../char_star.h \
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../cxxKinetics.h ../NumKeyword.h ../Parser.h ../char_star.h \
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../phreeqc/global.h ../phreeqc/phrqtype.h ../char_star.h \
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../KineticsComp.h ../NameDouble.h ../char_star.h ../Parser.h \
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../char_star.h ../KineticsComp.h ../phreeqc/phqalloc.h \
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../phreeqc/phrqproto.h
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../cxxKinetics.h ../NumKeyword.h ../Parser.h ../phreeqc/global.h \
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../phreeqc/phrqtype.h ../KineticsComp.h ../NameDouble.h ../cxxMix.h \
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../phreeqc/phqalloc.h ../phreeqc/phrqproto.h
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cxxMix.o: ../cxxMix.cxx ../Utils.h ../char_star.h ../cxxMix.h \
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../NumKeyword.h ../Parser.h ../char_star.h ../phreeqc/global.h \
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../phreeqc/phrqtype.h ../char_star.h ../phreeqc/phqalloc.h \
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../phreeqc/phrqproto.h
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../NumKeyword.h ../Parser.h ../phreeqc/global.h ../phreeqc/phrqtype.h \
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../phreeqc/phqalloc.h ../phreeqc/phrqproto.h
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Dictionary.o: ../Dictionary.cxx ../Dictionary.h ../Solution.h \
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../NumKeyword.h ../Parser.h ../char_star.h ../SolutionIsotopeList.h \
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../SolutionIsotope.h ../Parser.h ../phreeqc/global.h \
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../phreeqc/phrqtype.h ../char_star.h ../Parser.h ../NameDouble.h \
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../char_star.h ../Parser.h ../cxxMix.h ../NumKeyword.h ../char_star.h \
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../char_star.h ../NameDouble.h ../phreeqc/phqalloc.h \
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../phreeqc/phrqproto.h ../phreeqc/output.h
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EntityMap.o: ../EntityMap.cxx ../Utils.h ../char_star.h ../EntityMap.h \
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../phreeqc/global.h ../phreeqc/phrqtype.h ../char_star.h ../Parser.h \
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../char_star.h ../phreeqc/phqalloc.h ../phreeqc/phrqproto.h
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../SolutionIsotope.h ../NameDouble.h ../cxxMix.h ../phreeqc/global.h \
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../phreeqc/phrqtype.h ../phreeqc/phqalloc.h ../phreeqc/phrqproto.h \
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../phreeqc/output.h
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Exchange.o: ../Exchange.cxx ../Utils.h ../char_star.h ../Exchange.h \
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../NumKeyword.h ../Parser.h ../char_star.h ../phreeqc/global.h \
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../phreeqc/phrqtype.h ../char_star.h ../ExchComp.h ../NameDouble.h \
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../char_star.h ../Parser.h ../char_star.h ../ExchComp.h \
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../phreeqc/phqalloc.h ../phreeqc/phrqproto.h
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../phreeqc/global.h ../phreeqc/phrqtype.h ../ExchComp.h ../NameDouble.h \
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../Parser.h ../cxxMix.h ../NumKeyword.h ../phreeqc/phqalloc.h \
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../phreeqc/phrqproto.h ../phreeqc/output.h
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ExchComp.o: ../ExchComp.cxx ../Utils.h ../char_star.h ../ExchComp.h \
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../NameDouble.h ../phreeqc/global.h ../phreeqc/phrqtype.h \
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../char_star.h ../Parser.h ../char_star.h ../char_star.h \
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../NameDouble.h ../Parser.h ../phreeqc/global.h ../phreeqc/phrqtype.h \
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../phreeqc/phqalloc.h ../phreeqc/phrqproto.h ../phreeqc/output.h
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GasPhase.o: ../GasPhase.cxx ../Utils.h ../char_star.h ../GasPhase.h \
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../NumKeyword.h ../Parser.h ../char_star.h ../NameDouble.h \
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../phreeqc/global.h ../phreeqc/phrqtype.h ../char_star.h ../Parser.h \
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../char_star.h ../phreeqc/phqalloc.h ../phreeqc/phrqproto.h
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../NumKeyword.h ../Parser.h ../NameDouble.h ../phreeqc/global.h \
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../phreeqc/phrqtype.h ../cxxMix.h ../phreeqc/phqalloc.h \
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../phreeqc/phrqproto.h ../phreeqc/output.h
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ISolutionComp.o: ../ISolutionComp.cxx ../ISolutionComp.h ../Utils.h \
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../char_star.h ../char_star.h ../ISolution.h ../ISolutionComp.h \
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../NumKeyword.h ../Parser.h ../char_star.h ../Solution.h \
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../NumKeyword.h ../SolutionIsotopeList.h ../SolutionIsotope.h \
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../Parser.h ../phreeqc/global.h ../phreeqc/phrqtype.h ../char_star.h \
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../Parser.h ../NameDouble.h ../char_star.h ../Parser.h ../cxxMix.h \
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../NumKeyword.h ../char_star.h ../char_star.h ../Utils.h \
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../phreeqc/phrqproto.h ../phreeqc/phqalloc.h
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../char_star.h ../phreeqc/global.h ../phreeqc/phrqtype.h \
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../phreeqc/phqalloc.h ../phreeqc/phrqproto.h ../ISolution.h \
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../NumKeyword.h ../Parser.h ../Solution.h ../SolutionIsotopeList.h \
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../SolutionIsotope.h ../NameDouble.h ../cxxMix.h ../phreeqc/output.h
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ISolution.o: ../ISolution.cxx ../ISolution.h ../ISolutionComp.h \
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../Utils.h ../char_star.h ../char_star.h ../NumKeyword.h ../Parser.h \
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../char_star.h ../Solution.h ../NumKeyword.h ../SolutionIsotopeList.h \
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../SolutionIsotope.h ../Parser.h ../phreeqc/global.h \
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../phreeqc/phrqtype.h ../char_star.h ../Parser.h ../NameDouble.h \
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../char_star.h ../Parser.h ../cxxMix.h ../NumKeyword.h ../char_star.h \
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../char_star.h ../phreeqc/phqalloc.h ../phreeqc/phrqproto.h
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../Utils.h ../char_star.h ../phreeqc/global.h ../phreeqc/phrqtype.h \
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../phreeqc/phqalloc.h ../phreeqc/phrqproto.h ../NumKeyword.h \
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../Parser.h ../Solution.h ../SolutionIsotopeList.h ../SolutionIsotope.h \
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../NameDouble.h ../cxxMix.h ../phreeqc/output.h
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KineticsComp.o: ../KineticsComp.cxx ../Utils.h ../char_star.h \
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../KineticsComp.h ../NameDouble.h ../phreeqc/global.h \
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../phreeqc/phrqtype.h ../char_star.h ../Parser.h ../char_star.h \
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../char_star.h ../phreeqc/phqalloc.h ../phreeqc/phrqproto.h
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../KineticsComp.h ../NameDouble.h ../Parser.h ../phreeqc/global.h \
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../phreeqc/phrqtype.h ../phreeqc/phqalloc.h ../phreeqc/phrqproto.h
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NameDouble.o: ../NameDouble.cxx ../Utils.h ../char_star.h ../NameDouble.h \
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../phreeqc/global.h ../phreeqc/phrqtype.h ../char_star.h ../Parser.h \
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../char_star.h ../phreeqc/output.h ../phreeqc/phqalloc.h \
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../phreeqc/phrqproto.h
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../Parser.h ../phreeqc/global.h ../phreeqc/phrqtype.h \
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../phreeqc/output.h ../phreeqc/phqalloc.h ../phreeqc/phrqproto.h
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NumKeyword.o: ../NumKeyword.cxx ../NumKeyword.h ../Parser.h \
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../char_star.h
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Parser.o: ../Parser.cxx ../Parser.h ../char_star.h ../Utils.h \
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../char_star.h ../char_star.h
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../phreeqc/output.h
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PPassemblageComp.o: ../PPassemblageComp.cxx ../Utils.h ../char_star.h \
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../PPassemblageComp.h ../NameDouble.h ../phreeqc/global.h \
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../phreeqc/phrqtype.h ../char_star.h ../Parser.h ../char_star.h \
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../char_star.h ../phreeqc/phqalloc.h ../phreeqc/phrqproto.h
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../PPassemblageComp.h ../NameDouble.h ../Parser.h ../phreeqc/global.h \
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../phreeqc/phrqtype.h ../phreeqc/phqalloc.h ../phreeqc/phrqproto.h \
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../phreeqc/output.h
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PPassemblage.o: ../PPassemblage.cxx ../Utils.h ../char_star.h \
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../PPassemblage.h ../NumKeyword.h ../Parser.h ../char_star.h \
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../phreeqc/global.h ../phreeqc/phrqtype.h ../char_star.h \
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../PPassemblageComp.h ../NameDouble.h ../char_star.h ../Parser.h \
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../char_star.h ../PPassemblageComp.h ../phreeqc/phqalloc.h \
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../phreeqc/phrqproto.h
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../PPassemblage.h ../NumKeyword.h ../Parser.h ../phreeqc/global.h \
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../phreeqc/phrqtype.h ../PPassemblageComp.h ../NameDouble.h ../cxxMix.h \
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../phreeqc/phqalloc.h ../phreeqc/phrqproto.h
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Reaction.o: ../Reaction.cxx ../Utils.h ../char_star.h ../Reaction.h \
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../NumKeyword.h ../Parser.h ../char_star.h ../NameDouble.h \
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../phreeqc/global.h ../phreeqc/phrqtype.h ../char_star.h ../Parser.h \
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../char_star.h ../phreeqc/phqalloc.h ../phreeqc/phrqproto.h
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../NumKeyword.h ../Parser.h ../NameDouble.h ../phreeqc/global.h \
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../phreeqc/phrqtype.h ../phreeqc/phqalloc.h ../phreeqc/phrqproto.h
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ReadClass.o: ../ReadClass.cxx ../Parser.h ../char_star.h ../Solution.h \
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../NumKeyword.h ../Parser.h ../SolutionIsotopeList.h \
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../SolutionIsotope.h ../Parser.h ../phreeqc/global.h \
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../phreeqc/phrqtype.h ../char_star.h ../Parser.h ../NameDouble.h \
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../char_star.h ../Parser.h ../cxxMix.h ../NumKeyword.h ../char_star.h \
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../char_star.h ../Exchange.h ../NumKeyword.h ../char_star.h \
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../ExchComp.h ../NameDouble.h ../char_star.h ../Surface.h \
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../NumKeyword.h ../char_star.h ../SurfaceComp.h ../NameDouble.h \
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../char_star.h ../SurfaceCharge.h ../NameDouble.h ../char_star.h \
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../PPassemblage.h ../NumKeyword.h ../char_star.h ../PPassemblageComp.h \
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../NameDouble.h ../char_star.h ../cxxKinetics.h ../NumKeyword.h \
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../char_star.h ../KineticsComp.h ../NameDouble.h ../char_star.h \
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../SSassemblage.h ../NumKeyword.h ../char_star.h ../SSassemblageSS.h \
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../NameDouble.h ../char_star.h ../GasPhase.h ../NumKeyword.h \
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../NameDouble.h ../char_star.h ../Reaction.h ../NumKeyword.h \
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../NameDouble.h ../char_star.h ../cxxMix.h ../Temperature.h \
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../NumKeyword.h ../char_star.h ../phreeqc/phqalloc.h \
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../phreeqc/output.h ../phreeqc/phrqproto.h
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../NumKeyword.h ../SolutionIsotopeList.h ../SolutionIsotope.h \
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../NameDouble.h ../cxxMix.h ../Exchange.h ../phreeqc/global.h \
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../phreeqc/phrqtype.h ../ExchComp.h ../Surface.h ../SurfaceComp.h \
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../phreeqc/phrqproto.h ../SurfaceCharge.h ../PPassemblage.h \
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../PPassemblageComp.h ../cxxKinetics.h ../KineticsComp.h \
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../SSassemblage.h ../SSassemblageSS.h ../GasPhase.h ../Reaction.h \
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../Temperature.h ../phreeqc/phqalloc.h ../phreeqc/output.h
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SAXPhreeqc.o: ../SAXPhreeqc.cxx ../SAXPhreeqc.h ../SaxPhreeqcHandlers.h \
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../phreeqc/global.h ../phreeqc/phrqtype.h ../phreeqc/phrqproto.h \
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../phreeqc/phqalloc.h ../phreeqc/output.h
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Solution.o: ../Solution.cxx ../Utils.h ../char_star.h ../Solution.h \
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../NumKeyword.h ../Parser.h ../char_star.h ../SolutionIsotopeList.h \
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../SolutionIsotope.h ../Parser.h ../phreeqc/global.h \
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../phreeqc/phrqtype.h ../char_star.h ../Parser.h ../NameDouble.h \
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../char_star.h ../Parser.h ../cxxMix.h ../NumKeyword.h ../char_star.h \
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../char_star.h ../phreeqc/phqalloc.h ../phreeqc/phrqproto.h \
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../phreeqc/output.h ../ISolution.h ../ISolutionComp.h ../Utils.h \
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../char_star.h ../NumKeyword.h ../Solution.h ../Exchange.h \
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../NumKeyword.h ../char_star.h ../ExchComp.h ../NameDouble.h \
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../char_star.h ../Surface.h ../NumKeyword.h ../char_star.h \
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../SurfaceComp.h ../NameDouble.h ../char_star.h ../SurfaceCharge.h \
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../NameDouble.h ../char_star.h ../PPassemblage.h ../NumKeyword.h \
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../char_star.h ../PPassemblageComp.h ../NameDouble.h ../char_star.h \
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../cxxKinetics.h ../NumKeyword.h ../char_star.h ../KineticsComp.h \
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../NameDouble.h ../char_star.h ../SSassemblage.h ../NumKeyword.h \
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../char_star.h ../SSassemblageSS.h ../NameDouble.h ../char_star.h \
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../GasPhase.h ../NumKeyword.h ../NameDouble.h ../char_star.h \
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../Reaction.h ../NumKeyword.h ../NameDouble.h ../char_star.h \
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../Temperature.h ../NumKeyword.h ../char_star.h ../StorageBin.h \
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../Utils.h ../Parser.h ../Solution.h ../Exchange.h ../GasPhase.h \
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../cxxKinetics.h ../PPassemblage.h ../SSassemblage.h ../Surface.h \
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../cxxMix.h ../Reaction.h ../Temperature.h ../NumKeyword.h
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../NumKeyword.h ../Parser.h ../SolutionIsotopeList.h \
|
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../SolutionIsotope.h ../NameDouble.h ../cxxMix.h ../phreeqc/global.h \
|
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../phreeqc/phrqtype.h ../phreeqc/phqalloc.h ../phreeqc/phrqproto.h \
|
||||
../phreeqc/output.h ../ISolution.h ../ISolutionComp.h ../Exchange.h \
|
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../ExchComp.h ../Surface.h ../SurfaceComp.h ../SurfaceCharge.h \
|
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../PPassemblage.h ../PPassemblageComp.h ../cxxKinetics.h \
|
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../KineticsComp.h ../SSassemblage.h ../SSassemblageSS.h ../GasPhase.h \
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../Reaction.h ../Temperature.h ../StorageBin.h ../System.h
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SolutionIsotope.o: ../SolutionIsotope.cxx ../SolutionIsotope.h \
|
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../Parser.h ../char_star.h ../Utils.h ../char_star.h ../Parser.h \
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../phreeqc/global.h ../phreeqc/phrqtype.h ../phreeqc/phqalloc.h \
|
||||
../phreeqc/phrqproto.h
|
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../Parser.h ../char_star.h ../Utils.h ../phreeqc/global.h \
|
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../phreeqc/phrqtype.h ../phreeqc/phqalloc.h ../phreeqc/phrqproto.h
|
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SolutionIsotopeList.o: ../SolutionIsotopeList.cxx ../Utils.h \
|
||||
../char_star.h ../SolutionIsotopeList.h ../SolutionIsotope.h \
|
||||
../Parser.h ../char_star.h ../phreeqc/global.h ../phreeqc/phrqtype.h \
|
||||
../char_star.h ../Parser.h ../phreeqc/phqalloc.h ../phreeqc/phrqproto.h
|
||||
../Parser.h ../phreeqc/global.h ../phreeqc/phrqtype.h \
|
||||
../phreeqc/phqalloc.h ../phreeqc/phrqproto.h
|
||||
SSassemblage.o: ../SSassemblage.cxx ../Utils.h ../char_star.h \
|
||||
../SSassemblage.h ../NumKeyword.h ../Parser.h ../char_star.h \
|
||||
../phreeqc/global.h ../phreeqc/phrqtype.h ../char_star.h \
|
||||
../SSassemblageSS.h ../NameDouble.h ../char_star.h ../Parser.h \
|
||||
../char_star.h ../SSassemblageSS.h ../phreeqc/phqalloc.h \
|
||||
../phreeqc/phrqproto.h
|
||||
../SSassemblage.h ../NumKeyword.h ../Parser.h ../phreeqc/global.h \
|
||||
../phreeqc/phrqtype.h ../SSassemblageSS.h ../NameDouble.h ../cxxMix.h \
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../phreeqc/phqalloc.h ../phreeqc/phrqproto.h
|
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SSassemblageSS.o: ../SSassemblageSS.cxx ../Utils.h ../char_star.h \
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||||
../SSassemblageSS.h ../NameDouble.h ../phreeqc/global.h \
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||||
../phreeqc/phrqtype.h ../char_star.h ../Parser.h ../char_star.h \
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||||
../char_star.h ../NameDouble.h ../phreeqc/phqalloc.h \
|
||||
../phreeqc/phrqproto.h
|
||||
../SSassemblageSS.h ../NameDouble.h ../Parser.h ../phreeqc/global.h \
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../phreeqc/phrqtype.h ../phreeqc/phqalloc.h ../phreeqc/phrqproto.h
|
||||
StorageBin.o: ../StorageBin.cxx ../Utils.h ../char_star.h ../StorageBin.h \
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||||
../Utils.h ../Parser.h ../char_star.h ../Solution.h ../NumKeyword.h \
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||||
../Parser.h ../SolutionIsotopeList.h ../SolutionIsotope.h ../Parser.h \
|
||||
../phreeqc/global.h ../phreeqc/phrqtype.h ../char_star.h ../Parser.h \
|
||||
../NameDouble.h ../char_star.h ../Parser.h ../cxxMix.h ../NumKeyword.h \
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||||
../char_star.h ../char_star.h ../Exchange.h ../NumKeyword.h \
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||||
../char_star.h ../ExchComp.h ../NameDouble.h ../char_star.h \
|
||||
../GasPhase.h ../NumKeyword.h ../NameDouble.h ../char_star.h \
|
||||
../cxxKinetics.h ../NumKeyword.h ../char_star.h ../KineticsComp.h \
|
||||
../NameDouble.h ../char_star.h ../PPassemblage.h ../NumKeyword.h \
|
||||
../char_star.h ../PPassemblageComp.h ../NameDouble.h ../char_star.h \
|
||||
../SSassemblage.h ../NumKeyword.h ../char_star.h ../SSassemblageSS.h \
|
||||
../NameDouble.h ../char_star.h ../Surface.h ../NumKeyword.h \
|
||||
../char_star.h ../SurfaceComp.h ../NameDouble.h ../char_star.h \
|
||||
../SurfaceCharge.h ../NameDouble.h ../char_star.h ../cxxMix.h \
|
||||
../Reaction.h ../NumKeyword.h ../NameDouble.h ../char_star.h \
|
||||
../Temperature.h ../NumKeyword.h ../char_star.h ../Solution.h \
|
||||
../phreeqc/phqalloc.h ../phreeqc/phrqproto.h ../phreeqc/output.h
|
||||
../Parser.h ../Solution.h ../NumKeyword.h ../SolutionIsotopeList.h \
|
||||
../SolutionIsotope.h ../NameDouble.h ../cxxMix.h ../Exchange.h \
|
||||
../phreeqc/global.h ../phreeqc/phrqtype.h ../ExchComp.h ../GasPhase.h \
|
||||
../cxxKinetics.h ../KineticsComp.h ../PPassemblage.h \
|
||||
../PPassemblageComp.h ../SSassemblage.h ../SSassemblageSS.h \
|
||||
../Surface.h ../SurfaceComp.h ../phreeqc/phrqproto.h ../SurfaceCharge.h \
|
||||
../System.h ../Reaction.h ../Temperature.h ../phreeqc/phqalloc.h \
|
||||
../phreeqc/output.h
|
||||
SurfaceCharge.o: ../SurfaceCharge.cxx ../Utils.h ../char_star.h \
|
||||
../SurfaceCharge.h ../NameDouble.h ../phreeqc/global.h \
|
||||
../phreeqc/phrqtype.h ../char_star.h ../Parser.h ../char_star.h \
|
||||
../char_star.h ../phreeqc/output.h ../phreeqc/phqalloc.h \
|
||||
../SurfaceCharge.h ../NameDouble.h ../Parser.h ../phreeqc/global.h \
|
||||
../phreeqc/phrqtype.h ../phreeqc/output.h ../phreeqc/phqalloc.h \
|
||||
../phreeqc/phrqproto.h
|
||||
SurfaceComp.o: ../SurfaceComp.cxx ../Utils.h ../char_star.h \
|
||||
../SurfaceComp.h ../NameDouble.h ../phreeqc/global.h \
|
||||
../phreeqc/phrqtype.h ../char_star.h ../Parser.h ../char_star.h \
|
||||
../char_star.h ../phreeqc/phqalloc.h ../phreeqc/phrqproto.h \
|
||||
../SurfaceComp.h ../NameDouble.h ../Parser.h ../phreeqc/global.h \
|
||||
../phreeqc/phrqtype.h ../phreeqc/phrqproto.h ../phreeqc/phqalloc.h \
|
||||
../phreeqc/output.h
|
||||
Surface.o: ../Surface.cxx ../Utils.h ../char_star.h ../Surface.h \
|
||||
../NumKeyword.h ../Parser.h ../char_star.h ../phreeqc/global.h \
|
||||
../phreeqc/phrqtype.h ../char_star.h ../SurfaceComp.h ../NameDouble.h \
|
||||
../char_star.h ../Parser.h ../char_star.h ../SurfaceCharge.h \
|
||||
../NameDouble.h ../char_star.h ../SurfaceComp.h ../phreeqc/phqalloc.h \
|
||||
../phreeqc/phrqproto.h
|
||||
../NumKeyword.h ../Parser.h ../phreeqc/global.h ../phreeqc/phrqtype.h \
|
||||
../SurfaceComp.h ../NameDouble.h ../phreeqc/phrqproto.h \
|
||||
../SurfaceCharge.h ../cxxMix.h ../phreeqc/phqalloc.h
|
||||
System.o: ../System.cxx ../System.h ../Solution.h ../NumKeyword.h \
|
||||
../Parser.h ../char_star.h ../SolutionIsotopeList.h \
|
||||
../SolutionIsotope.h ../NameDouble.h ../cxxMix.h ../Exchange.h \
|
||||
../phreeqc/global.h ../phreeqc/phrqtype.h ../ExchComp.h ../GasPhase.h \
|
||||
../cxxKinetics.h ../KineticsComp.h ../PPassemblage.h \
|
||||
../PPassemblageComp.h ../SSassemblage.h ../SSassemblageSS.h \
|
||||
../Surface.h ../SurfaceComp.h ../phreeqc/phrqproto.h ../SurfaceCharge.h \
|
||||
../Reaction.h ../Temperature.h
|
||||
Temperature.o: ../Temperature.cxx ../Utils.h ../char_star.h \
|
||||
../Temperature.h ../NumKeyword.h ../Parser.h ../char_star.h \
|
||||
../phreeqc/global.h ../phreeqc/phrqtype.h ../char_star.h \
|
||||
../phreeqc/phqalloc.h ../phreeqc/phrqproto.h
|
||||
../Temperature.h ../NumKeyword.h ../Parser.h ../phreeqc/global.h \
|
||||
../phreeqc/phrqtype.h ../phreeqc/phqalloc.h ../phreeqc/phrqproto.h
|
||||
Utils.o: ../Utils.cxx ../Utils.h ../char_star.h ../Parser.h \
|
||||
../char_star.h ../phreeqc/output.h
|
||||
../phreeqc/output.h
|
||||
#
|
||||
# PHREEQC files
|
||||
#
|
||||
|
||||
@ -285,6 +285,7 @@ void cxxPPassemblage::add(const cxxPPassemblage &addee, double extensive)
|
||||
//cxxNameDouble eltList;
|
||||
this->eltList.add_extensive(addee.eltList, extensive);
|
||||
}
|
||||
#ifdef ORCHESTRA
|
||||
void cxxPPassemblage::ORCH_write_chemistry(std::ostream &chemistry_dat)
|
||||
{
|
||||
chemistry_dat << std::endl << "//********* Mineral equilibria" << std::endl;
|
||||
@ -331,6 +332,7 @@ void cxxPPassemblage::ORCH_write_output_vars(std::ostream &outstream)
|
||||
}
|
||||
outstream << "\tend_ppassemblage";
|
||||
}
|
||||
|
||||
void cxxPPassemblage::ORCH_read(std::vector <std::pair <std::string, double> > output_vector, std::vector < std::pair < std::string, double > >::iterator &it)
|
||||
{
|
||||
while (it->first.compare("end_ppassemblage") != 0)
|
||||
@ -358,3 +360,4 @@ void cxxPPassemblage::ORCH_store_global(std::map < std::string, double > output_
|
||||
}
|
||||
}
|
||||
}
|
||||
#endif
|
||||
|
||||
@ -42,10 +42,12 @@ public:
|
||||
#endif
|
||||
|
||||
void totalize();
|
||||
#ifdef ORCHESTRA
|
||||
void ORCH_write_chemistry(std::ostream &chemistry_dat);
|
||||
void ORCH_write_output_vars(std::ostream &outstream);
|
||||
void ORCH_read(std::vector <std::pair <std::string, double> > output_vector, std::vector < std::pair < std::string, double > >::iterator &it);
|
||||
void ORCH_store_global(std::map < std::string, double > output_map);
|
||||
#endif
|
||||
|
||||
private:
|
||||
void add(const cxxPPassemblage &addee, double extensive);
|
||||
|
||||
178
Solution.cxx
178
Solution.cxx
@ -506,93 +506,6 @@ void cxxSolution::dump_raw(std::ostream& s_oss, unsigned int indent)const
|
||||
|
||||
return;
|
||||
}
|
||||
void cxxSolution::ORCH_write(std::ostream& headings, std::ostream& data)const
|
||||
{
|
||||
|
||||
data.precision(DBL_DIG - 1);
|
||||
|
||||
// Solution element and attributes
|
||||
|
||||
//s_oss << "SOLUTION_RAW " << this->n_user << " " << this->description << std::endl;
|
||||
|
||||
//s_oss << "-temp " << this->tc << std::endl;
|
||||
|
||||
//s_oss << "-pH " << this->ph << std::endl;
|
||||
headings << "pH\t";
|
||||
data << this->ph << "\t";
|
||||
|
||||
//s_oss << "-pe " << this->pe << std::endl;
|
||||
headings << "pe\t";
|
||||
data << this->pe << "\t";
|
||||
|
||||
//s_oss << "-mu " << this->mu << std::endl;
|
||||
|
||||
//s_oss << "-ah2o " << this->ah2o << std::endl;
|
||||
headings << "H2O.act\t";
|
||||
data << 1 << "\t";
|
||||
//s_oss << "-total_h " << this->total_h << std::endl;
|
||||
|
||||
//s_oss << "-total_o " << this->total_o << std::endl;
|
||||
|
||||
//s_oss << "-cb " << this->cb << std::endl;
|
||||
|
||||
//s_oss << "-mass_water " << this->mass_water << std::endl;
|
||||
|
||||
//s_oss << "-total_alkalinity " << this->total_alkalinity << std::endl;
|
||||
|
||||
// soln_total conc structures
|
||||
//this->totals.dump_raw(s_oss, indent + 2);
|
||||
//this->totals.write_orchestra(headings, s_oss);
|
||||
for (std::map <char *, double, CHARSTAR_LESS>::const_iterator it = totals.begin(); it != totals.end(); ++it)
|
||||
{
|
||||
std::string master_name;
|
||||
struct master *master_ptr;
|
||||
master_ptr = master_bsearch (it->first);
|
||||
if (master_ptr != NULL)
|
||||
{
|
||||
//headings << it->first << ".tot" << "\t";
|
||||
headings << master_ptr->s->name << ".diss" << "\t";
|
||||
data << it->second << "\t";
|
||||
} else
|
||||
{
|
||||
assert(false);
|
||||
}
|
||||
}
|
||||
|
||||
// master_activity map
|
||||
//this->master_activity.dump_raw(s_oss, indent + 2);
|
||||
/*
|
||||
{
|
||||
for (std::map <char *, double>::const_iterator it = master_activity.begin(); it != master_activity.end(); ++it) {
|
||||
s_oss << indent2;
|
||||
s_oss << it->first << " " << it->second << std::endl;
|
||||
}
|
||||
}
|
||||
*/
|
||||
// species_gamma map
|
||||
//this->species_gamma.dump_raw(s_oss, indent + 2);
|
||||
/*
|
||||
{
|
||||
{
|
||||
for (std::map <char *, double>::const_iterator it = species_gamma.begin(); it != species_gamma.end(); ++it) {
|
||||
s_oss << indent2;
|
||||
s_oss << it->first << " " << it->second << std::endl;
|
||||
}
|
||||
}
|
||||
}
|
||||
*/
|
||||
// Isotopes
|
||||
//s_oss << "-Isotopes" << std::endl;
|
||||
/*
|
||||
{
|
||||
for (std::list<cxxSolutionIsotope>::const_iterator it = this->isotopes.begin(); it != isotopes.end(); ++it) {
|
||||
it->dump_raw(s_oss, indent + 2);
|
||||
}
|
||||
}
|
||||
*/
|
||||
|
||||
return;
|
||||
}
|
||||
void cxxSolution::read_raw(CParser& parser)
|
||||
{
|
||||
static std::vector<std::string> vopts;
|
||||
@ -965,6 +878,95 @@ double cxxSolution::get_master_activity(char *string)const
|
||||
}
|
||||
}
|
||||
|
||||
#ifdef ORCHESTRA
|
||||
void cxxSolution::ORCH_write(std::ostream& headings, std::ostream& data)const
|
||||
{
|
||||
|
||||
data.precision(DBL_DIG - 1);
|
||||
|
||||
// Solution element and attributes
|
||||
|
||||
//s_oss << "SOLUTION_RAW " << this->n_user << " " << this->description << std::endl;
|
||||
|
||||
//s_oss << "-temp " << this->tc << std::endl;
|
||||
|
||||
//s_oss << "-pH " << this->ph << std::endl;
|
||||
headings << "pH\t";
|
||||
data << this->ph << "\t";
|
||||
|
||||
//s_oss << "-pe " << this->pe << std::endl;
|
||||
headings << "pe\t";
|
||||
data << this->pe << "\t";
|
||||
|
||||
//s_oss << "-mu " << this->mu << std::endl;
|
||||
|
||||
//s_oss << "-ah2o " << this->ah2o << std::endl;
|
||||
headings << "H2O.act\t";
|
||||
data << 1 << "\t";
|
||||
//s_oss << "-total_h " << this->total_h << std::endl;
|
||||
|
||||
//s_oss << "-total_o " << this->total_o << std::endl;
|
||||
|
||||
//s_oss << "-cb " << this->cb << std::endl;
|
||||
|
||||
//s_oss << "-mass_water " << this->mass_water << std::endl;
|
||||
|
||||
//s_oss << "-total_alkalinity " << this->total_alkalinity << std::endl;
|
||||
|
||||
// soln_total conc structures
|
||||
//this->totals.dump_raw(s_oss, indent + 2);
|
||||
//this->totals.write_orchestra(headings, s_oss);
|
||||
for (std::map <char *, double, CHARSTAR_LESS>::const_iterator it = totals.begin(); it != totals.end(); ++it)
|
||||
{
|
||||
std::string master_name;
|
||||
struct master *master_ptr;
|
||||
master_ptr = master_bsearch (it->first);
|
||||
if (master_ptr != NULL)
|
||||
{
|
||||
//headings << it->first << ".tot" << "\t";
|
||||
headings << master_ptr->s->name << ".diss" << "\t";
|
||||
data << it->second << "\t";
|
||||
} else
|
||||
{
|
||||
assert(false);
|
||||
}
|
||||
}
|
||||
|
||||
// master_activity map
|
||||
//this->master_activity.dump_raw(s_oss, indent + 2);
|
||||
/*
|
||||
{
|
||||
for (std::map <char *, double>::const_iterator it = master_activity.begin(); it != master_activity.end(); ++it) {
|
||||
s_oss << indent2;
|
||||
s_oss << it->first << " " << it->second << std::endl;
|
||||
}
|
||||
}
|
||||
*/
|
||||
// species_gamma map
|
||||
//this->species_gamma.dump_raw(s_oss, indent + 2);
|
||||
/*
|
||||
{
|
||||
{
|
||||
for (std::map <char *, double>::const_iterator it = species_gamma.begin(); it != species_gamma.end(); ++it) {
|
||||
s_oss << indent2;
|
||||
s_oss << it->first << " " << it->second << std::endl;
|
||||
}
|
||||
}
|
||||
}
|
||||
*/
|
||||
// Isotopes
|
||||
//s_oss << "-Isotopes" << std::endl;
|
||||
/*
|
||||
{
|
||||
for (std::list<cxxSolutionIsotope>::const_iterator it = this->isotopes.begin(); it != isotopes.end(); ++it) {
|
||||
it->dump_raw(s_oss, indent + 2);
|
||||
}
|
||||
}
|
||||
*/
|
||||
|
||||
return;
|
||||
}
|
||||
|
||||
void cxxSolution::ORCH_read(std::vector <std::pair <std::string, double> > output_vector, std::vector < std::pair < std::string, double > >::iterator &it)
|
||||
{
|
||||
this->tc = it->second; it++;
|
||||
@ -1069,7 +1071,7 @@ void cxxSolution::ORCH_store_global(std::map < std::string, double > output_map)
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
#endif
|
||||
#ifdef USE_MPI
|
||||
#include <mpi.h>
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
@ -84,9 +84,11 @@ public:
|
||||
|
||||
void read_raw(CParser& parser);
|
||||
void multiply(double extensive);
|
||||
#ifdef ORCHESTRA
|
||||
void ORCH_write(std::ostream& headings, std::ostream& input_data)const;
|
||||
void ORCH_read(std::vector <std::pair <std::string, double> > output_vector, std::vector < std::pair < std::string, double > >::iterator &it);
|
||||
void ORCH_store_global(std::map < std::string, double > output_map);
|
||||
#endif
|
||||
|
||||
#ifdef USE_MPI
|
||||
void mpi_pack(std::vector<int>& ints, std::vector<double>& doubles);
|
||||
|
||||
@ -984,6 +984,7 @@ cxxExchange *cxxStorageBin::mix_cxxExchange(cxxMix &mixmap)
|
||||
}
|
||||
#endif
|
||||
|
||||
#ifdef ORCHESTRA
|
||||
void cxxStorageBin::ORCH_write(std::ostream &chemistry_dat, std::ostream &input_dat, std::ostream &output_dat)
|
||||
{
|
||||
//std::ostringstream oss;
|
||||
@ -992,6 +993,7 @@ void cxxStorageBin::ORCH_write(std::ostream &chemistry_dat, std::ostream &input_
|
||||
this->system.ORCH_write(chemistry_dat, input_dat, output_dat);
|
||||
|
||||
}
|
||||
#endif
|
||||
void cxxStorageBin::setSystem(struct Use *use_ptr)
|
||||
{
|
||||
// Initialize
|
||||
@ -1086,4 +1088,4 @@ void cxxStorageBin::setSystem(struct Use *use_ptr)
|
||||
this->system.setTemperature(&(it->second));
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
@ -206,7 +206,9 @@ public:
|
||||
void mpi_send(int n, int task_number);
|
||||
void mpi_recv(int task_number);
|
||||
#endif
|
||||
#ifdef ORCHESTRA
|
||||
void ORCH_write(std::ostream &chemistry_dat, std::ostream &input_dat, std::ostream &output_dat);
|
||||
#endif
|
||||
protected:
|
||||
// Tidied classes
|
||||
std::map<int, cxxSolution> Solutions;
|
||||
|
||||
87
System.cxx
87
System.cxx
@ -79,6 +79,7 @@ void cxxSystem::totalize(void)
|
||||
//this->totals.dump_raw(std::cerr, 1);
|
||||
return;
|
||||
}
|
||||
#ifdef ORCHESTRA
|
||||
void cxxSystem::ORCH_write(std::ostream &chemistry_dat, std::ostream &input_dat, std::ostream &output_dat)
|
||||
{
|
||||
//
|
||||
@ -214,88 +215,6 @@ void cxxSystem::ORCH_write_chemistry_total_O_H(std::ostream &chemistry_dat)
|
||||
chemistry_dat << "\")" << std::endl;
|
||||
chemistry_dat << std::endl;
|
||||
}
|
||||
#ifdef SKIP
|
||||
void cxxSystem::ORCH_write_input(std::ostream &input_dat)
|
||||
{
|
||||
|
||||
|
||||
//
|
||||
// Write orchestra input file info
|
||||
//
|
||||
std::ostringstream headings, data;
|
||||
data.precision(DBL_DIG - 1);
|
||||
headings << "var: ";
|
||||
data << "data: ";
|
||||
|
||||
|
||||
headings << "tempc\t";
|
||||
data << this->solution->get_tc() << "\t";
|
||||
|
||||
headings << "pH\t";
|
||||
data << this->solution->get_ph() << "\t";
|
||||
|
||||
headings << "pe\t";
|
||||
data << this->solution->get_pe() << "\t";
|
||||
|
||||
headings << "H2O.act\t";
|
||||
data << 1 << "\t";
|
||||
|
||||
for (cxxNameDouble::iterator iter = this->totals.begin(); iter != this->totals.end(); ++iter)
|
||||
{
|
||||
if (iter->first == "O") continue;
|
||||
std::string master_name;
|
||||
struct master *master_ptr;
|
||||
master_ptr = master_bsearch (iter->first);
|
||||
assert (master_ptr != NULL);
|
||||
double coef = master_ptr->coef;
|
||||
if (master_ptr->coef == 0)
|
||||
{
|
||||
coef = 1;
|
||||
}
|
||||
if (iter->first == "H")
|
||||
{
|
||||
headings << "system_hydrogen" << "\t";
|
||||
data << iter->second << "\t";
|
||||
continue;
|
||||
} else
|
||||
{
|
||||
headings << master_ptr->s->name << ".liter" << "\t";
|
||||
data << iter->second / coef << "\t";
|
||||
}
|
||||
|
||||
// activity estimate
|
||||
cxxNameDouble ma = this->solution->get_master_activity();
|
||||
cxxNameDouble::iterator it = ma.find(iter->first);
|
||||
if (it == ma.end())
|
||||
{
|
||||
it = ma.find(master_ptr->s->secondary->elt->name);
|
||||
}
|
||||
headings << master_ptr->s->name << ".act\t";
|
||||
if (it != ma.end())
|
||||
{
|
||||
data << pow(10., it->second) << "\t";
|
||||
} else
|
||||
{
|
||||
data << 1e-9 << "\t";
|
||||
}
|
||||
}
|
||||
// Isotopes
|
||||
//s_oss << "-Isotopes" << std::endl;
|
||||
/*
|
||||
{
|
||||
for (std::list<cxxSolutionIsotope>::const_iterator it = this->isotopes.begin(); it != isotopes.end(); ++it) {
|
||||
it->dump_raw(s_oss, indent + 2);
|
||||
}
|
||||
}
|
||||
*/
|
||||
|
||||
// Write data to string
|
||||
input_dat << headings.str() << std::endl;
|
||||
input_dat << data.str() << std::endl;
|
||||
|
||||
return;
|
||||
}
|
||||
#endif
|
||||
void cxxSystem::ORCH_write_input(std::ostream &input_dat)
|
||||
{
|
||||
|
||||
@ -495,7 +414,6 @@ void cxxSystem::ORCH_write_output_vars(std::ostream &outstream)
|
||||
for (cxxNameDouble::iterator it = this->orch_totals.begin(); it != this->orch_totals.end(); it++)
|
||||
{
|
||||
if ( it->first == "H+" || it->first == "H2O" || it->first == "e-") continue;
|
||||
struct species *s_ptr = s_search(it->first);
|
||||
outstream << "\t" << it->first << ".act";
|
||||
}
|
||||
outstream << "\tend_master_activities";
|
||||
@ -510,4 +428,5 @@ void cxxSystem::ORCH_write_output_vars(std::ostream &outstream)
|
||||
outstream << "\t" << name.c_str() << ".act" << "\t" << name.c_str() << ".con";
|
||||
}
|
||||
outstream << "\tend_species";
|
||||
}
|
||||
}
|
||||
#endif
|
||||
|
||||
2
System.h
2
System.h
@ -48,6 +48,7 @@ public:
|
||||
this->temperature = entity;
|
||||
}
|
||||
void totalize();
|
||||
#ifdef ORCHESTRA
|
||||
void ORCH_components();
|
||||
void ORCH_write(std::ostream &chemistry_dat, std::ostream &input_dat, std::ostream &output_dat);
|
||||
void ORCH_write_chemistry_water(std::ostream &chemistry_dat);
|
||||
@ -55,6 +56,7 @@ public:
|
||||
void ORCH_write_chemistry_total_O_H(std::ostream &chemistry_dat);
|
||||
void ORCH_write_output_vars(std::ostream &outstream);
|
||||
void ORCH_write_input(std::ostream &input_dat);
|
||||
#endif
|
||||
|
||||
private:
|
||||
cxxSolution *solution;
|
||||
|
||||
Loading…
x
Reference in New Issue
Block a user