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52 Commits

Author SHA1 Message Date
David Parkhurst
f1dda6c53b Fixed problem with exchange-related when exchanger is defined as CaX2 2020-08-23 15:57:54 -06:00
David Parkhurst
20daad41c8 I guess cxxSurface::NO_EDL is correct 2020-08-18 15:21:08 -06:00
David Parkhurst
921ab106b8 Changed tidy_exchange_min and tidy_exchange_kin to tidy only for new_def and n_user >= 0. Fixed bug if surf_charge not defined for NO_EDL. Added test MoreExchMix 2020-08-13 23:11:21 -06:00
David Parkhurst
2aef60aa6f Finished up surface and exchange related for cases where related phase or kinetic reaction was modified. Proportionality should now be maintained. Added test cases. 2020-08-11 09:30:32 -06:00
David Parkhurst
569e1e1377 Exchange related. Needed to update in case the related entity changed. 2020-08-10 14:34:06 -06:00
David Parkhurst
55ea163dd0 Implicit seems to be working with Tony's latest changes 2019-05-30 22:03:38 -06:00
David Parkhurst
600c7ee572 Fixed some bugs with iso.dat inverse modeling, added test case. Still does not generate [13C](4) and [13C](-4) from SOLUTION 2019-05-06 15:22:52 -06:00
David Parkhurst
b86f79386a Beginning to test copy operator 2018-08-16 11:52:11 -06:00
David Parkhurst
7c0fb65b72 [phreeqc3] needed to check gas phase type for same model, added test case 2018-08-06 14:04:12 -06:00
David Parkhurst
53148278fc Tony's changes; diffuse layer with pitzer 2018-08-01 17:44:32 -06:00
David Parkhurst
114cea6744 minor memory leak in fail2 2018-03-16 17:41:34 -06:00
David Parkhurst
fa7a3c7192 Tony's changes and bug fixes 2018-02-17 20:09:31 -07:00
David L Parkhurst
e6a13b7004 Error when reading PHASES and -no_check was read instead 
of equation.

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@12702 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2017-05-10 20:00:03 +00:00
David L Parkhurst
516d6937ee Another check for null pointers. 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@10664 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2016-01-11 21:47:58 +00:00
David L Parkhurst
6f7a2e50dd Fixed segvs from Kinniburgh. 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@10663 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2016-01-11 21:01:54 +00:00
David L Parkhurst
dec66bb848 tweak if tidy_min_surface is invoked on a _raw definition. 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@10633 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-12-30 18:23:01 +00:00
David L Parkhurst
ae2286eb41 Added serializer for rebalance by cell. 
Made fix to tidy_min_surface, same as tidy_kin_surface; skip if not new def.

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@10632 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-12-30 18:14:48 +00:00
David L Parkhurst
a702035139 totals of surface comp set incorrectly after read_raw. Skipping tidy for these cases. 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@10630 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-12-30 17:39:12 +00:00
David L Parkhurst
e8553de46e Debug prints for Peter de Moel. 
Possible null reference in tidy_solution.

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@10325 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-10-01 15:46:09 +00:00
David L Parkhurst
3f332d180b Trap null pointer missing gas components. 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@10317 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-09-29 19:33:39 +00:00
David L Parkhurst
b157d11a46 Reading a dumped SURFACE was processed as a new surface, which caused a problem. 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@9640 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-05-12 19:46:51 +00:00
David L Parkhurst
c66718096b Bad input for SURFACE_SPECIES and SURFACE_MASTER_SPECIES generated a NULL pointer. 
Added additional error checks. 

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@9507 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-04-13 23:23:13 +00:00
David L Parkhurst
66f047f9c4 default initial solution for the reaction calculation was not defined properly when using only 
SOLUTION_SPREAD.

Modified tidy_solutions to assign first number (1) for that case.

Added example num_spread.

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@9364 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-03-16 18:46:40 +00:00
David L Parkhurst
eafa16d0f1 CCM only for NO_DL (not donnan or diffuse_layer). 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@9338 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-03-09 19:00:17 +00:00
Scott R Charlton
0eb0264b8b fixed for bug that occurred when elt_ptr was NULL 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@8910 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2014-08-05 06:05:49 +00:00
David L Parkhurst
76bd0c2908 Fixes for dumped no_edl SURFACE. 
and EDL("charge", "xx") for no_edl SURFACE.

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@8875 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2014-07-24 23:30:00 +00:00
David L Parkhurst
aa40f2e705 latest, fixed bug from R with relative dielectric 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@8756 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2014-05-20 20:42:32 +00:00
David L Parkhurst
6a75a7f38b Changed calc_logk_s to use original equation. 
Checking for 0 gfws

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@8755 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2014-05-20 20:12:05 +00:00
David L Parkhurst
504bcf6dd0 Gentisic problem. H2O was defined as a SURFACE_SPECIES. 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@8700 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2014-05-01 22:11:48 +00:00
Scott R Charlton
78a273ebe2 All IPhreeqc checks passing on windows 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@8564 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2014-03-17 22:34:03 +00:00
Scott R Charlton
adf7d98498 Merged revision(s) 7863-7986 from phreeqc3/branches/multi_punch: 
Branching at 7862 for multiple SELECTED_OUTPUT, USER_PUNCH
........
Have multiple SELECTED_OUTPUT working.

Need to have multiple USER_PUNCH.
........
Think multiple instances of both SELECTED_OUTPUT and USER_PUNCH are working.
........
Fixed up inverse.cpp a bit.
........
Fixed missing -pressure in solution dump_raw and read_raw.
........
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.
........
Added Revised_Fontes_ and_Garnier_ in_NetpathXL.docx to installation
Fixed bug that wouldn't allow uninstall
........
updated ftp targets
........
NetpathXL 1.4
........
checkin from make
........
latest test with change in Pitzer pressure, -pressure in SOLUTION_RAW, runs modify_test, has error
........
bugs linux caught, something different about when to print headings
........
Working on multipunch
........
working on high_precision, using SELECTED_OUTPUT 1
........
dump precision
........
Added basic functions:
EQ_FRAC
KIN_TIME
SPECIES_FORMULA
STR_F
STR_E
Added //{{NEW BASIC HERE}} for updating BASIC routines

........
Making backward compatible.

Copying all but lists.

Revised tidy_punch logic.
........
Still working to make backward compatible.

Think there will be one diff, headings will not be rewritten (ddl_flux).
........
updated dump tests (new -pressure line)
........
multi_punch branch

........
Added a Fortran callback.

Will try to revise so that the same callback works for Fortran and C.
........
Revised name to BasicFortran

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@7987 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2013-08-28 23:11:07 +00:00
David L Parkhurst
ec4fa77cba changed print.cpp for Molar volume when not PR 
Revised Tony organization of tidy_gas_phase.

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7935 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2013-08-14 19:06:36 +00:00
David L Parkhurst
25a990751b Tony's rewrite of tidy_gas_phase, still pretty ugly. 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7933 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2013-08-14 15:34:04 +00:00
David L Parkhurst
ee4cd5ec90 Next try on tidy_gas_phase 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7922 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2013-08-13 19:22:20 +00:00
David L Parkhurst
2abb2f2283 Revised tidy_gases. Structure was wrong and j was used in two loops. 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7920 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2013-08-13 15:15:47 +00:00
Scott R Charlton
6eaca680af all tests passing for one selected_output file; 
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
 2013-08-12 22:24:18 +00:00
David L Parkhurst
62feec3f96 Making backward compatible. 
Copying all but lists.

Revised tidy_punch logic.

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/branches/multi_punch@7879 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2013-08-02 16:00:45 +00:00
David L Parkhurst
d436c9cf4f bugs linux caught, something different about when to print headings 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/branches/multi_punch@7874 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2013-08-01 20:35:33 +00:00
David L Parkhurst
3893414278 Think multiple instances of both SELECTED_OUTPUT and USER_PUNCH are working. 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/branches/multi_punch@7865 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2013-07-31 23:07:07 +00:00
David L Parkhurst
276322a936 Have multiple SELECTED_OUTPUT working. 
Need to have multiple USER_PUNCH.

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/branches/multi_punch@7864 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2013-07-31 19:26:34 +00:00
David L Parkhurst
e92025752e Caught SS definition errors if 2 components not defined. 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7857 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2013-07-26 22:36:39 +00:00
David L Parkhurst
145fcc00ba vcxproj has some change. 
Tony's updates to initialize pr_in

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7741 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2013-05-29 19:56:14 +00:00
David L Parkhurst
26614f7098 minor optimizations of tidy_model 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7731 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2013-05-20 23:15:15 +00:00
David L Parkhurst
24ed8b5cc0 Tony's changes for gases. 
Removes some more 's.

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7653 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2013-04-26 16:57:25 +00:00
David L Parkhurst
ce037cb208 Fixed gas_phase problem. total_p was reset for fixed pressure in a couple of places (prep and tidy). 
Added test case ch4-valid and added to Makefile.

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7643 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2013-04-24 19:13:03 +00:00
David L Parkhurst
da493bbb7c One more fix for gas_phase (new_def) 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7612 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2013-04-02 22:47:47 +00:00
David L Parkhurst
8696224afa Bug with gas_phase_modify. 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7608 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2013-04-02 21:38:16 +00:00
David L Parkhurst
c42bd89280 LDBLEs 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7588 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2013-03-29 17:42:27 +00:00
David L Parkhurst
27e3f75c4e Optimized sum_species. 
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
 2013-02-15 18:06:29 +00:00
Scott R Charlton
564a0f8af5 moved phreeqc files into src 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/branches/reorg@7308 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2013-01-10 06:04:12 +00:00