max/iphreeqc
1
0
Fork 0
mirror of https://git.gfz-potsdam.de/naaice/iphreeqc.git synced 2025-12-16 16:44:49 +01:00
Code Issues Packages Projects Releases Wiki Activity
1,095 Commits 6 Branches 4 Tags
Commit Graph

1095 Commits

This Branch
This Branch
All Branches
Author SHA1 Message Date
David L Parkhurst
2fe6313f47 Avoid a null pointer. Not really sure what causes it, combination of charge balance, pe constraint, alkalinity, and C(4). 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@10432 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-10-26 20:05:47 +00:00
David L Parkhurst
bef66de3c3 Fixed formula for pressure dependence of B1, B2, F1, F2. Previously had a limit of -10C, otherwise produced a floating point exception. 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@10385 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-10-15 20:04:36 +00:00
David L Parkhurst
218f4f5fab Avoid negative moles of equilibrium phase. 
Typo in RELEASE

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@10368 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-10-09 13:29:30 +00:00
Scott R Charlton
33b4ae373e fixed BUILD_SHARED_LIBS build on windows 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@10347 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-10-06 03:15:13 +00:00
Scott R Charlton
34f7921371 fixed BUILD_SHARED_LIBS build on windows 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@10347 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-10-06 03:15:13 +00:00
David L Parkhurst
f997d62a13 [ not handled as upper for solution_spread in copy_token_tab. 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@10327 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-10-01 17:07:17 +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
Scott R Charlton
64703778f0 updated for R 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@10311 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-09-25 06:30:33 +00:00
Scott R Charlton
190128c155 updated for R 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@10310 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-09-25 06:18:48 +00:00
Scott R Charlton
6e752e26c4 windows java working with callback 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@10300 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-09-24 06:10:03 +00:00
Scott R Charlton
fbaeb7dcbd working on swig callback 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@10293 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-09-23 04:24:40 +00:00
David L Parkhurst
8f1eb25c3a Added SetScreenOn to C++, C, and Fortran. 
Updated PhreeqcRM tests to include a call to the new methods.
Set minimum concentration (moles) to 1e-18 in Solution.cxx.

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@10255 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-09-15 16:41:50 +00:00
David L Parkhurst
560306e061 reran test cases. Diffs caused by CO2 changes in database 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@10233 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-09-10 22:10:13 +00:00
David L Parkhurst
e6d44638b3 Extra print for Donnan Layer psi from Tony. 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@10177 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-08-27 15:22:34 +00:00
Scott R Charlton
caecf8b8d6 added common directory for Parser/PHRQ_base/PHRQ_io/phrqtype/Utils 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@10053 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-08-08 00:32:59 +00:00
Scott R Charlton
adbe4d666f added common directory for Parser/PHRQ_base/PHRQ_io/phrqtype/Utils 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@10053 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-08-08 00:32:59 +00:00
David L Parkhurst
eef31c954d Iterator bug. 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@10040 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-08-04 19:18:25 +00:00
David L Parkhurst
1b4a307609 Null pointer if K-Cl interaction parameters (b0, b1, c0) were not defined. 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@10030 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-07-23 23:17:50 +00:00
David L Parkhurst
2dd34675ab Tony's fix for erm (enrichment factors). 
New test case erm.

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@10013 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-07-21 20:37:03 +00:00
David L Parkhurst
72352f536a mu=0 in one of Kinniburgh's problems. 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@10006 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-07-17 15:55:10 +00:00
David L Parkhurst
2fcfd8e79f Hack for bug with pressure, caused ternary to have low pressure result. 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@9994 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-07-15 19:15:43 +00:00
David L Parkhurst
e7915af7ac Test case edl_species tests the function. 
Works, but maybe questions on thickness for Debye length calculation.

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@9916 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-06-30 18:01:55 +00:00
David L Parkhurst
49ba8bca71 Working on edl for PHREEQCRM 
Adding edl_species for PHREEQC.

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@9915 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-06-30 17:06:53 +00:00
David L Parkhurst
f15d9155fc GetSpeciesLogGammas 
GetSurfaceDiffuseLayerConcentrations
GetSurfaceDiffuseLayerNames

Roughed in new methods. They appear to work but not tested much.

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@9907 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-06-29 18:23:12 +00:00
David L Parkhurst
37b8b3f49e Have surface species data saved in the charge class. 
Now need to expose it with PhreeqcRM

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@9896 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-06-25 22:44:39 +00:00
David L Parkhurst
e5a9600447 Removed dead code from pitzer 
Make lists only in prep.

Fixed bug, needed to use sit_count_cations, etc.

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@9809 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-06-09 16:16:20 +00:00
David L Parkhurst
b9b841411a Tweaking lists. 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@9808 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-06-09 15:58:10 +00:00
David L Parkhurst
7e2a34cc7d Make sure MacInnis pitzer parameters are calculated. 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@9806 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-06-09 15:32:12 +00:00
David L Parkhurst
6de09799c9 Trying Pitzer lists again. 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@9802 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-06-09 13:46:17 +00:00
David L Parkhurst
c319dc836e reverted Pitzer optimization. 
Not sure what goes wrong.

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@9794 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-06-08 16:49:50 +00:00
David L Parkhurst
4e07ab28e7 Optimizations for pitzer.cpp 
Change in PTEMP did not work for unknown reasons.

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@9793 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-06-08 15:43:42 +00:00
David L Parkhurst
0e78b17230 memory leak when chart was closed before it plotting was finished. 
ex15b was used for debugging.

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@9735 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-05-28 23:38:01 +00:00
Scott R Charlton
7b75b1c9e7 removed building of 32-bit and 64-bit linux versions; added missing CMake files 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@9726 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-05-27 05:07:32 +00:00
David L Parkhurst
51db3a1569 Shrink array for SIT 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@9648 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-05-13 20:42:47 +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
Scott R Charlton
3e1e2bae17 created IPHREEQC_ENABLE_MODULE option 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@9638 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-05-12 04:48:46 +00:00
David L Parkhurst
ef8611e0ed Switch bases for SIT. 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@9637 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-05-11 22:20:49 +00:00
David L Parkhurst
ca572ee976 Revised Basic function surf. I broke some functionality when I modified to 
get correct values for H and O. Reverted, but check for H and O, which uses 
another method (surf_total_no_redox).

Modified As to do more checking, including Hfo_w, Hfo_s, and H.

Update As.out.

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@9633 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-05-10 19:40:10 +00:00
David L Parkhurst
383cc7f2c7 Estimate activities in PhreeqcRM 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@9632 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-05-10 19:36:18 +00:00
David L Parkhurst
75cce6a2a2 Do not use full pitzer for all retries in run_wrapper only number 4. 
Eliminate lg rows from array if not full_pitzer.

Make lists at the end of prep (may be in error on trunk for initial solutions).

sit_revise_guesses had some bad logic, now tries to get within a factor of 2 (fail logic revised).

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/branches/sit@9614 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-05-08 17:52:03 +00:00
David L Parkhurst
9779f9078d Revised sit to use lists. Runs maybe 2-3 times faster. 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@9579 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-05-05 18:09:02 +00:00
Scott R Charlton
413fa2a7d4 fixed g++ warnings 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@9561 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-04-28 06:44:08 +00:00
Scott R Charlton
8e9134e325 fixed crash that occurred when sit.dat was loaded twice 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@9512 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-04-14 00:43:12 +00:00
Scott R Charlton
371548b50c added initializing to pitz_param 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@9511 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-04-14 00:39:33 +00:00
Scott R Charlton
ba6f7f7bef fixed crash that occurred when pitzer.dat was loaded twice 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@9509 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-04-13 23:31:45 +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
18f0512be6 len=l for callback fortran string. 
Made basic callback string a "const" in 8 places.


git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@9463 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-04-02 22:59:33 +00:00
David L Parkhurst
678fd85c15 Debugged Basic callback for PHAST mpi. 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@9458 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-04-02 20:34:05 +00:00
David L Parkhurst
76e16420f5 Added METHOD_REGISTERBASICCALLBACK for MPI. 
CALL register_basic_callback_fortran() in InitializeRM
CALL register_basic_callback_fortran() in mpi_methods
phast_manager my_basic_fortran_callback and register_basic_callback_fortran
PBasic defined tokcell_pore_volume, tokcell_volume, tokcell_porosity, and tokcell_saturation

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@9457 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-04-02 19:07:59 +00:00