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42 Commits

Author SHA1 Message Date
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
Parkhurst, David L
e1465e3322 Commit from David's Email 2020-05-22; Implementing llnl-type databases with higher temperature nad pressure 2020-05-22 15:05:28 -06:00
David Parkhurst
6a49d41253 changes to make related and mixing items independent of case. surface_mix test case. 2019-10-28 18:21:57 -06:00
David Parkhurst
8089c10273 initial Tony changes 2019-10-22 16:36:15 -06:00
David Parkhurst
78e39cdebc still debugging copy 2018-08-19 13:15:43 -06:00
David Parkhurst
b86f79386a Beginning to test copy operator 2018-08-16 11:52:11 -06:00
David Parkhurst
ec9de4cfde beginning of checking copy operation 2018-08-13 20:55:53 -06:00
David Parkhurst
97a0cec3fe Fixed bug where 1W was interpreted as an isotope 2018-08-02 19:29:07 -06:00
David Parkhurst
53148278fc Tony's changes; diffuse layer with pitzer 2018-08-01 17:44:32 -06:00
David Parkhurst
8e12139000 Fixed bug from Shell. Segv because s_list.size differed from count_s_x. 
Fixed compiler warnings from jenkins.
 2018-02-22 14:45:39 -07:00
David Parkhurst
fa7a3c7192 Tony's changes and bug fixes 2018-02-17 20:09:31 -07:00
David L Parkhurst
e3bac3dbb9 Updated to svn 12361 on trunk 
Added documentation for density calculate



git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/branches/concrete@12635 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2017-03-29 20:48:54 +00:00
David L Parkhurst
9bf1411f42 Updated to PHREEQC3 12386 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/branches/concrete@12387 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2017-02-09 16:41:47 +00:00
David L Parkhurst
4405e60e4e Merged source up to phreeqc3-trunk SVN 10892 
copied files from trunk and merged changes manually.

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/branches/concrete@10893 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2016-03-04 18:13:43 +00:00
David L Parkhurst
174c739d26 Updated concrete source from concrete_parallel source (not using parallel). 
Now going to run test cases on Linux.

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/branches/concrete@10719 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2016-01-20 18:12:15 +00:00
David L Parkhurst
fb18be24e2 Tony's implementation of electric current. 
Test case current1.

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/branches/concrete@10550 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2015-12-08 16:54:38 +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
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
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
e62cc9cba3 try/catch in class_main.cpp 
reset rate_sim_time in reactions to avoid carryover to transport.

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@8920 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2014-08-06 16:42:07 +00:00
Scott R Charlton
fbb95d10b0 made catch(...) always rethrow; 
changed catches to const references


git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@8906 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2014-08-05 02:49:22 +00:00
Scott R Charlton
25508288fb removed set but not used variables using gcc 4.8.2[-Wunused-but-set-variable] 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@8821 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2014-07-09 01:46:43 +00:00
David L Parkhurst
1c49558308 Revised error message to give solution number, mainsubs.cpp. 
Don't call timing_barrier in phast_manager, time_parallel.

Array to Concentrations2Solutions is nchem in size rather than nxyz in size.
Modified:
SetConcentrations
Concentrations2Solutions
Concentrations2SolutionsH2O
Concentrations2SolutionsNoH2O

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@8775 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2014-06-03 19:04:46 +00:00
David L Parkhurst
f10f513716 Save only aqueous species in phreeqc species_map. 
Added species_map to copy operator
made mg/L default for Solution.cxx
default species_save_on is false.
Added some defaults to documentation
added species_cpp test.

bug in species_utility_cpp.txt

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@8543 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2014-03-04 20:08:26 +00:00
David L Parkhurst
c43019c496 Roughing in mcd capability. 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@8536 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2014-02-28 21:29:53 +00:00
David L Parkhurst
ab9b2ddd28 ex4 works with old flow from 8056. Will now try to keep all other changes, but go back to updated flow calculation. 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@8380 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2014-01-16 17:20:14 +00:00
David L Parkhurst
9048a9be86 Bugs fixes noted by Marco De-Vroed 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@8371 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2014-01-14 20:42:12 +00:00
David L Parkhurst
23deef1418 Revised GetDensity to retrieve from workers. 
Also, density was not saved correctly with the solution (mainsubs.cpp updated).
InitialPhreeqc2Module had an id argument which was not needed.

Wrote a test case advection_example.cpp, which is roughed into the code for now. 
Needs to be a standalone program linked to the reaction_module library.

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@8301 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2013-12-10 21:21:27 +00:00
David L Parkhurst
c80ebbc630 added soln_vol to cxxSolution. 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@8171 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2013-11-05 16:26:46 +00:00
David L Parkhurst
4983afc68e Got a request for interacting sites, such as this surface complex. 
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
 2013-09-05 17:06:20 +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
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
c176fe3b2e Cleaning up code. 
Removed PHREEQC2 ifdef.

Some SKIP.

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7717 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2013-05-14 20:15:31 +00:00
David L Parkhurst
d71ea17a3e Added logic for rate limiter, but not used. 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7666 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2013-04-30 16:41:40 +00:00
David L Parkhurst
0607e086c5 Fix print of PR gases in saturation_indices. 
more replacing '.

Amm.dat and pitzer.dat updated to GCA paper.

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7656 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2013-04-29 16:05:21 +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
David L Parkhurst
dff0e3454b House cleaning for phreeqcpp 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/trunk@787 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2006-02-16 15:40:24 +00:00
David L Parkhurst
60a1544019 Copying new classes (cxx) and cpp files to src 
Will remove cpp and header files and make phreeqc an external directory.




git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/trunk@785 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2006-02-16 00:21:39 +00:00