Added variable all_cells to be able to initialize new cell_data.
moved old_cells, max_cells, all_cells to phreeqc class.
initialized old_cells, max_cells, all_cells in init of phreeqc class.
Added to copy constructor.
changed logic for switching to numerical derivatives by adding && numerical_fixed_volume == false
if (iterations > 99 && numerical_fixed_volume == false)
Added
gammas_pz();
jacobian_sums();
For restart in pitzer.cpp
Added
gammas_sit();
jacobian_sums();
for restart in sit.cpp.
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@8835 1feff8c3-07ed-0310-ac33-dd36852eb9cd
Tony's bug in phrq_io. punch_ostream was deleted twice.
roughed in REACTION_TEMPERATURE_MODIFY and REACTION_PRESSURE_MODIFY. Think they work, and
added to test case modify_ignore.
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@8453 1feff8c3-07ed-0310-ac33-dd36852eb9cd
Anat_uniOH(Anat_diO)Sn(OH)2-1
Not sure how one would calculate an activity (equivalent fraction), so did not change, but
added add_elt_list_multi_surf for a start. Would also need to change gammas to
change the way the activity coefficient for the mixed species was calculated.
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@8009 1feff8c3-07ed-0310-ac33-dd36852eb9cd
Branching at 7862 for multiple SELECTED_OUTPUT, USER_PUNCH
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Have multiple SELECTED_OUTPUT working.
Need to have multiple USER_PUNCH.
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Think multiple instances of both SELECTED_OUTPUT and USER_PUNCH are working.
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Fixed up inverse.cpp a bit.
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Fixed missing -pressure in solution dump_raw and read_raw.
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Merging revisedfandg back into trunk. Makes Excel spreadsheet for carbon-14 dating.
OK by Niel. Has Revised_Fontes_ and_Garnier_ in_NetpathXL.docx to add for documentation.
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Added Revised_Fontes_ and_Garnier_ in_NetpathXL.docx to installation
Fixed bug that wouldn't allow uninstall
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updated ftp targets
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NetpathXL 1.4
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checkin from make
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latest test with change in Pitzer pressure, -pressure in SOLUTION_RAW, runs modify_test, has error
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bugs linux caught, something different about when to print headings
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Working on multipunch
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working on high_precision, using SELECTED_OUTPUT 1
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dump precision
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Added basic functions:
EQ_FRAC
KIN_TIME
SPECIES_FORMULA
STR_F
STR_E
Added //{{NEW BASIC HERE}} for updating BASIC routines
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Making backward compatible.
Copying all but lists.
Revised tidy_punch logic.
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Still working to make backward compatible.
Think there will be one diff, headings will not be rewritten (ddl_flux).
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updated dump tests (new -pressure line)
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multi_punch branch
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Added a Fortran callback.
Will try to revise so that the same callback works for Fortran and C.
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Revised name to BasicFortran
Added methods for C call SetBasicCallback.
Need to check C side and documentation.
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git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7987 1feff8c3-07ed-0310-ac33-dd36852eb9cd
may still need additional tests for TestIPhreeqc case1 and case2
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/branches/multi_punch@7919 1feff8c3-07ed-0310-ac33-dd36852eb9cd
Phreeqc.h was jacked up??? The has_infinite block did not end until the end of the file.
Made the arguments for the C callback double, double, const char *.
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7888 1feff8c3-07ed-0310-ac33-dd36852eb9cd
Added methods for C call SetBasicCallback.
Need to check C side and documentation.
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7884 1feff8c3-07ed-0310-ac33-dd36852eb9cd
Will try to revise so that the same callback works for Fortran and C.
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7883 1feff8c3-07ed-0310-ac33-dd36852eb9cd
Fixed error with Pitzer paramenters that were not recalculated with
a change in pressure. Parameters depend on density of water I think.
Also changed SIT, although I am not sure the parameters have a pressure
dependence.
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7837 1feff8c3-07ed-0310-ac33-dd36852eb9cd
Also added synonyms PHASE_FORMULA$ and SPECIES_FORMULA$.
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7829 1feff8c3-07ed-0310-ac33-dd36852eb9cd
returns
Ca 1
O 1
H 1
charge 1
in elt$ and coef.
count is 4.
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7827 1feff8c3-07ed-0310-ac33-dd36852eb9cd
kin_delta/kin_time is the average rate over the time interval.
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7676 1feff8c3-07ed-0310-ac33-dd36852eb9cd
Had to be careful when updating m_temp and use the saved solutions.
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7650 1feff8c3-07ed-0310-ac33-dd36852eb9cd
MAX_ITERS 40
hnew = hg
predict_fail
CVMEM cvode_error == TRUE || predict_fail after CVnls
if (CVMEM cvode_error == TRUE) after CVNewtonIteration
CVDoErrorTest exit(4);
model
Phreeqc.cpp
pitzer.cpp
sit.cpp
new status ifdef'd with NPP
250 ms delay
new global variable std::string string_status
!!prep: switch_bases 10 to 100 orders of mag. Need to check
utilities.cpp: new status
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7585 1feff8c3-07ed-0310-ac33-dd36852eb9cd
Keeps lists of species in a map <std::string, std::vector<std::string> > sum_species_map.
resets map whenever s_x changes (tidy and prep)
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7470 1feff8c3-07ed-0310-ac33-dd36852eb9cd
Running ion association model with equilibrium phases
Running Pitzer.
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7449 1feff8c3-07ed-0310-ac33-dd36852eb9cd
Incremented when form starts, decremented when form ends.
Removed revisions and PHREEQCPP-RELEASE.txt
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7248 1feff8c3-07ed-0310-ac33-dd36852eb9cd
Limit checking to new versions.
Limit loop to new for initial calculations (solution, exchange, surface, gas phase).
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7218 1feff8c3-07ed-0310-ac33-dd36852eb9cd
Also no MERGE_FILES in PHREEQC
Not sure about deallocates in worker_closef
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7045 1feff8c3-07ed-0310-ac33-dd36852eb9cd
All data members are now initialized in init.
Almost all allocation is in initialize.
There is a little bit of duplication in initialize, but not much.
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7005 1feff8c3-07ed-0310-ac33-dd36852eb9cd
Limited temperature to 350 for calculation of rho_0 and dielectric constant; added warning message.
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@6832 1feff8c3-07ed-0310-ac33-dd36852eb9cd
