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Author SHA1 Message Date
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
David L Parkhurst
b255de1643 length argument needed for callback. 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@9435 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-03-30 18:38:56 +00:00
David L Parkhurst
9ca2302555 worked on pressure dependence in lk_phase 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@9434 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-03-30 16:32:34 +00:00
David L Parkhurst
ab440058fb Working on IPhreeqc Basic callback. Compiles with ISO_C_BINDING, but may need some more debugging. 
Need to merge this change with PhreeqcRM-trunk.

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@9424 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-03-27 22:03:36 +00:00
David L Parkhurst
793df0c22a error check for Pitzer parameter was wrong 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@9421 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-03-27 14:33:23 +00:00
David L Parkhurst
a6d63e33b5 Commented dead code related to density of water in Pitzer. 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@9396 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-03-25 16:47:42 +00:00
David L Parkhurst
4d47ed13fc limit on eps_r in utilities.cpp. 
Added check when reading pitzer parameters that the right number of species is read.

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@9390 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-03-24 20:25:58 +00:00
David L Parkhurst
ffd459c6db Added SYS("equi", count, name$, type$, moles). 
Equi option was never implemented.

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@9388 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-03-24 19:41:09 +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
544db5a230 Tony fixed problem with Peng Robinson SO2 (Marc Parmentier). 
Added test case peng_SO2, which should test for fix.


git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@9345 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-03-11 14:59:02 +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
David L Parkhurst
6309425ae9 First try at constant capacitance model. 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@9331 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-03-05 18:12:53 +00:00
David L Parkhurst
8914d2c58c needed to check sum_fractions for zero 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@9324 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-03-03 18:53:02 +00:00
David L Parkhurst
cfa5f98e1f Fixed bug in SURF(O/H,surf). H and O not counted correctly. Went back to old method before it was changed to account for redox master species (Fe(2)), for example. H(0) H(+1), O(-2) and O(0) probably do not work correctly, but I think everything else will. 
Added test case surf_total.out

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@9309 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-02-25 00:36:03 +00:00
David L Parkhurst
a67f52b863 Bug with quick_setup, pp_assemblage did not compare without case. Failed in transport when one cell had Ferrihydrite and the other had ferrihydrite. 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@9308 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-02-24 23:39:34 +00:00
David L Parkhurst
c3defbf429 Fixing VS static checker warnings. 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@9302 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-02-24 20:09:29 +00:00
David L Parkhurst
4a2f590f0e fixed for Keyword 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@9301 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-02-24 20:07:51 +00:00
David L Parkhurst
a9906af5f6 Fixing VS static checker warnings. 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@9300 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-02-24 19:22:09 +00:00
Scott R Charlton
c4bf48e6a2 updated for PhreeqcKeywords 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@9297 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-02-24 02:42:04 +00:00
David L Parkhurst
82d57719f7 moved keywords to PhreeqcKeywords directory 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@9252 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-02-09 23:40:34 +00:00
David L Parkhurst
8e104d5463 Roughed in surface area calculation by DeClercq (sa_declercq for now). 
Fixed bug where H+ was missing from list of aqueous species generated by SYS.

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@9230 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-02-03 15:58:09 +00:00
Scott R Charlton
cf9fa724b8 added initialization code for cxxPPassemblage 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@9166 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-01-06 06:20:24 +00:00
David L Parkhurst
1d876f55e0 Initialize type in NameDouble.cpp 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@9165 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2014-12-30 23:25:08 +00:00