mirror of
https://git.gfz-potsdam.de/naaice/iphreeqc.git
synced 2025-12-15 16:18:22 +01:00
Updated phreeqcpp to have examples from phreeqc.
equilibrium_phases_read_raw has duplicate lines. git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/trunk@3724 1feff8c3-07ed-0310-ac33-dd36852eb9cd
This commit is contained in:
David L Parkhurst
parent
cbfb768381
commit
b9e38f4da8
49
Makefile
49
Makefile
@ -59,7 +59,7 @@ debug:
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# =============================================================================
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#SRC = ../phreeqc
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.SUFFIXES : .o .c .cxx
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.SUFFIXES : .o .c .cxx .cpp
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# compilers
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@ -70,6 +70,9 @@ debug:
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.cxx.o :
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${CXX} ${CXXFLAGS} -c -o $@ $<
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.cpp.o :
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${CXX} ${CXXFLAGS} -c -o $@ $<
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# -----------------------------------------------------------------------------
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#hdf options
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#HDF5_ROOT=$(HOME)/../../usr
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@ -149,6 +152,7 @@ COMMON_COBJS = \
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print.o \
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read.o \
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readtr.o \
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sit.o \
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smalldense.o \
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spread.o \
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step.o \
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@ -160,6 +164,7 @@ COMMON_COBJS = \
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utilities.o
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COMMON_CXXOBJS = \
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dumper.o \
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Exchange.o \
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ExchComp.o \
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GasPhase.o \
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@ -181,6 +186,7 @@ COMMON_CXXOBJS = \
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SSassemblage.o \
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SSassemblageSS.o \
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StorageBin.o \
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StorageBinList.o \
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Surface.o \
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SurfaceCharge.o \
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SurfaceComp.o \
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@ -220,7 +226,9 @@ Exchange.o: ../Exchange.cxx ../Utils.h ../char_star.h ../Exchange.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 ../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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../Dictionary.h ../Solution.h ../NumKeyword.h ../SolutionIsotopeList.h \
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../SolutionIsotope.h ../cxxMix.h ../phreeqc/phqalloc.h \
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../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 ../NameDouble.h ../phreeqc/global.h \
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../phreeqc/phrqtype.h ../cxxMix.h ../phreeqc/phqalloc.h \
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@ -237,18 +245,23 @@ ISolution.o: ../ISolution.cxx ../ISolution.h ../ISolutionComp.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 ../Parser.h ../phreeqc/global.h \
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../phreeqc/phrqtype.h ../phreeqc/phqalloc.h ../phreeqc/phrqproto.h
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../phreeqc/phrqtype.h ../Dictionary.h ../Solution.h ../NumKeyword.h \
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../SolutionIsotopeList.h ../SolutionIsotope.h ../cxxMix.h \
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../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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../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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../Parser.h ../Dictionary.h ../Solution.h ../NumKeyword.h \
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../SolutionIsotopeList.h ../SolutionIsotope.h ../cxxMix.h \
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../phreeqc/global.h ../phreeqc/phrqtype.h ../phreeqc/output.h \
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../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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../phreeqc/output.h
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PPassemblageComp.o: ../PPassemblageComp.cxx ../Utils.h ../char_star.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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../phreeqc/phrqtype.h ../Dictionary.h ../Solution.h ../NumKeyword.h \
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../SolutionIsotopeList.h ../SolutionIsotope.h ../cxxMix.h \
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../phreeqc/phqalloc.h ../phreeqc/phrqproto.h ../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 ../phreeqc/global.h \
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../phreeqc/phrqtype.h ../PPassemblageComp.h ../NameDouble.h ../cxxMix.h \
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@ -263,7 +276,8 @@ ReadClass.o: ../ReadClass.cxx ../Parser.h ../char_star.h ../Solution.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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../Temperature.h ../dumper.h ../StorageBinList.h ../phreeqc/phqalloc.h \
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../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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@ -289,7 +303,9 @@ SSassemblage.o: ../SSassemblage.cxx ../Utils.h ../char_star.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 ../Parser.h ../phreeqc/global.h \
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../phreeqc/phrqtype.h ../phreeqc/phqalloc.h ../phreeqc/phrqproto.h
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../phreeqc/phrqtype.h ../Dictionary.h ../Solution.h ../NumKeyword.h \
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../SolutionIsotopeList.h ../SolutionIsotope.h ../cxxMix.h \
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../phreeqc/phqalloc.h ../phreeqc/phrqproto.h
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StorageBin.o: ../StorageBin.cxx ../Utils.h ../char_star.h ../StorageBin.h \
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../Parser.h ../Solution.h ../NumKeyword.h ../SolutionIsotopeList.h \
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../SolutionIsotope.h ../NameDouble.h ../cxxMix.h ../Exchange.h \
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@ -301,11 +317,14 @@ StorageBin.o: ../StorageBin.cxx ../Utils.h ../char_star.h ../StorageBin.h \
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../phreeqc/output.h
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SurfaceCharge.o: ../SurfaceCharge.cxx ../Utils.h ../char_star.h \
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../SurfaceCharge.h ../NameDouble.h ../Parser.h ../phreeqc/global.h \
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../phreeqc/phrqtype.h ../phreeqc/output.h ../phreeqc/phqalloc.h \
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../phreeqc/phrqproto.h
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../phreeqc/phrqtype.h ../Dictionary.h ../Solution.h ../NumKeyword.h \
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../SolutionIsotopeList.h ../SolutionIsotope.h ../cxxMix.h \
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../phreeqc/output.h ../phreeqc/phqalloc.h ../phreeqc/phrqproto.h
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SurfaceComp.o: ../SurfaceComp.cxx ../Utils.h ../char_star.h \
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../SurfaceComp.h ../NameDouble.h ../Parser.h ../phreeqc/global.h \
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../phreeqc/phrqtype.h ../phreeqc/phrqproto.h ../phreeqc/phqalloc.h \
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../phreeqc/phrqtype.h ../phreeqc/phrqproto.h ../Dictionary.h \
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../Solution.h ../NumKeyword.h ../SolutionIsotopeList.h \
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../SolutionIsotope.h ../cxxMix.h ../phreeqc/phqalloc.h \
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../phreeqc/output.h
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Surface.o: ../Surface.cxx ../Utils.h ../char_star.h ../Surface.h \
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../NumKeyword.h ../Parser.h ../phreeqc/global.h ../phreeqc/phrqtype.h \
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@ -324,6 +343,10 @@ Temperature.o: ../Temperature.cxx ../Utils.h ../char_star.h \
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../phreeqc/phrqtype.h ../phreeqc/phqalloc.h ../phreeqc/phrqproto.h
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Utils.o: ../Utils.cxx ../Utils.h ../char_star.h ../Parser.h \
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../phreeqc/output.h
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dumper.o: ../dumper.cpp ../dumper.h ../Parser.h ../char_star.h \
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../StorageBinList.h
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StorageBinList.o: ../StorageBinList.cpp ../StorageBinList.h ../Parser.h \
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../char_star.h
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#
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# PHREEQC files
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#
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@ -435,7 +458,7 @@ clean:
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dependencies:
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mkdir -p $(DEBUG_DIR)
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cd $(DEBUG_DIR); gcc -MM -I../phreeqc ../*.cxx
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cd $(DEBUG_DIR); gcc -MM -I../phreeqc ../*.cxx ../*.cpp
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tester:
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cd ../mytest; make clean; make -k $(SPOOL) make.out $(SPOOL2); make zero; make diff $(SPOOL) diff.out $(SPOOL2)
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@ -232,8 +232,10 @@ cxxPPassemblage::read_raw(CParser & parser, bool check)
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{
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std::istream::pos_type pos = parser.tellg();
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cxxPPassemblageComp ppComp;
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CParser::ECHO_OPTION eo = parser.get_echo_stream();
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parser.set_echo_stream(CParser::EO_NONE);
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ppComp.read_raw(parser, false);
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parser.set_echo_stream(eo);
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if (this->ppAssemblageComps.find(ppComp.get_name()) != this->ppAssemblageComps.end())
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{
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@ -241,7 +243,6 @@ cxxPPassemblage::read_raw(CParser & parser, bool check)
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parser.seekg(pos).clear();
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parser.seekg(pos);
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comp.read_raw(parser, false);
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int i=1;
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}
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else
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{
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@ -1085,7 +1085,6 @@ read_delete(void)
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output_msg(OUTPUT_CHECKLINE, "\t%s\n", line);
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return (return_value);
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}
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/*
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/* ---------------------------------------------------------------------- */
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int
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read_solution_modify(void)
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@ -1152,7 +1151,7 @@ read_solution_modify(void)
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if (solution_bsearch(n_user, &n, FALSE) == NULL)
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{
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input_error++;
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sprintf(error_string, "Solution %d not found for SOLUTION_MODIFY.\n%s\n", line_save);
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sprintf(error_string, "Solution %d not found for SOLUTION_MODIFY.\n%s\n", n_user, line_save);
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error_msg(error_string, CONTINUE);
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return (ERROR);
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}
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@ -1238,7 +1237,7 @@ read_equilibrium_phases_modify(void)
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if (pp_assemblage_bsearch(n_user, &n) == NULL)
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{
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input_error++;
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sprintf(error_string, "Equlibrium_phases %d not found for EQUILIBRIUM_PHASES_MODIFY.\n%s\n", line_save);
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sprintf(error_string, "Equlibrium_phases %d not found for EQUILIBRIUM_PHASES_MODIFY.\n%s\n", n_user, line_save);
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error_msg(error_string, CONTINUE);
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return (ERROR);
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}
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@ -1322,7 +1321,7 @@ read_exchange_modify(void)
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if (exchange_bsearch(n_user, &n) == NULL)
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{
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input_error++;
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sprintf(error_string, "Exchange %d not found for EXCHANGE_MODIFY.\n%s\n", line_save);
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sprintf(error_string, "Exchange %d not found for EXCHANGE_MODIFY.\n%s\n", n_user, line_save);
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error_msg(error_string, CONTINUE);
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return (ERROR);
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}
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@ -1405,7 +1404,7 @@ read_surface_modify(void)
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if (surface_bsearch(n_user, &n) == NULL)
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{
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input_error++;
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sprintf(error_string, "Surface %d not found for SURFACE_MODIFY.\n%s\n", line_save);
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sprintf(error_string, "Surface %d not found for SURFACE_MODIFY.\n%s\n", n_user, line_save);
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error_msg(error_string, CONTINUE);
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return (ERROR);
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}
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@ -1488,7 +1487,7 @@ read_solid_solutions_modify(void)
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if (s_s_assemblage_bsearch(n_user, &n) == NULL)
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{
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input_error++;
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sprintf(error_string, "Solid_solutions %d not found for SOLID_SOLUTIONS_MODIFY.\n%s\n", line_save);
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sprintf(error_string, "Solid_solutions %d not found for SOLID_SOLUTIONS_MODIFY.\n%s\n", n_user, line_save);
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error_msg(error_string, CONTINUE);
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return (ERROR);
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}
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@ -1571,7 +1570,7 @@ read_gas_phase_modify(void)
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if (gas_phase_bsearch(n_user, &n) == NULL)
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{
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input_error++;
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sprintf(error_string, "Gas_phase %d not found for GAS_PHASE_MODIFY.\n%s\n", line_save);
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sprintf(error_string, "Gas_phase %d not found for GAS_PHASE_MODIFY.\n%s\n", n_user, line_save);
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error_msg(error_string, CONTINUE);
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return (ERROR);
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}
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@ -1653,7 +1652,7 @@ read_kinetics_modify(void)
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if (kinetics_bsearch(n_user, &n) == NULL)
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{
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input_error++;
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sprintf(error_string, "Kinetics %d not found for KINETICS_MODIFY.\n%s\n", line_save);
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sprintf(error_string, "Kinetics %d not found for KINETICS_MODIFY.\n%s\n", n_user, line_save);
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error_msg(error_string, CONTINUE);
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return (ERROR);
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}
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@ -2184,4 +2183,4 @@ delete_entities(void)
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// Turn off delete until next read
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delete_info.SetAll(false);
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return (OK);
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}
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}
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@ -3,18 +3,18 @@
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StorageBinListItem::StorageBinListItem(void)
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{
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this->defined = false;
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};
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}
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StorageBinListItem::~StorageBinListItem(void)
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{
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};
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}
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void StorageBinListItem::Augment(std::string token)
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{
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this->defined = true;
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if (token.size() == 0) return;
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// split string accounting for possible negative numbers
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int pos;
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unsigned int pos;
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if ((pos = token.find("--")) != std::string::npos)
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{
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token.replace(pos,2," &");
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@ -55,7 +55,7 @@ void StorageBinListItem::Augment(std::string token)
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this->numbers.insert(i);
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}
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}
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};
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}
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StorageBinList::StorageBinList(void)
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{
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}
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@ -136,7 +136,7 @@ bool StorageBinList::Read(CParser & parser)
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}
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// Select StorageBinListItem
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StorageBinListItem *item;
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StorageBinListItem *item = NULL;
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switch (opt)
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{
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case 0:
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@ -240,4 +240,5 @@ bool StorageBinList::Read(CParser & parser)
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break;
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}
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return(return_value);
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}
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}
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@ -52,4 +52,4 @@ protected:
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};
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#endif // !defined(STORAGEBINLIST_H_INCLUDED)
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#endif // !defined(STORAGEBINLIST_H_INCLUDED)
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@ -95,6 +95,7 @@ Utilities::error_msg(const std::string & err_str, const int stop)
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//+NAN double: 7ff8000000000000
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//-NAN double: fff8000000000000
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/*
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double Utilities::get_nan(void)
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{
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unsigned long long raw = 0x7ff0000000000000;
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@ -102,3 +103,5 @@ double Utilities::get_nan(void)
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return(d);
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}
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*/
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@ -288,7 +288,7 @@ bool dumper::Read(CParser & parser)
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}
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// Select StorageBinListItem
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StorageBinListItem *item;
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StorageBinListItem *item = NULL;
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switch (opt)
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{
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case 0:
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