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48 Commits

Author SHA1 Message Date
David Parkhurst
b0fdcc41e4 Added Mtg(g) in calc_PR 2018-03-04 20:48:19 -07:00
David L Parkhurst
a46a85a9f0 Making consistent 
phi = (phi > 4.44 ? 4.44 : (phi < -3 ? -3 : phi));

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/branches/concrete@12860 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2017-10-03 20:55:36 +00:00
David L Parkhurst
b5ef46d09a Tony's changes. 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/branches/concrete@12858 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2017-09-28 21:48:05 +00:00
David L Parkhurst
8421d08eca Updated to phreeqc3-trunk 21475 
Adds some pr h2o tests.
Adds Aphi calculation for Jonathon Toner
Latest Tony tweak on PR.

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/branches/concrete@12476 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2017-03-01 21:27:37 +00:00
David L Parkhurst
025d2a1ee1 Merged in Tony's changes for electro diffusion. 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/branches/concrete@12388 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2017-02-09 17:17:10 +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
d5e7aa0ab3 Tony's changes. 
Call calc_delta_v always.

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/branches/concrete@10930 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2016-03-09 19:59:35 +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
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
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
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
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
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
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
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
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
9f77e000d5 fixed some of the easier clang++ scan-build bugs 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@8908 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2014-08-05 05:51:47 +00:00
Scott R Charlton
f1438518eb fixed some of the easier clang++ scan-build bugs 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@8907 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2014-08-05 02:51:35 +00:00
David L Parkhurst
685a4d45b3 Optimizing compute_gfw 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@8885 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2014-07-29 19:19:14 +00:00
David L Parkhurst
87ad76934b Working with gas phase. 
Bug in calculation of total pressure of mix.
Other issues when element of a gas component was not present in the system.

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@8879 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2014-07-29 17:25:52 +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
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
David L Parkhurst
1e48b85c86 Removed error trap in write_mass_action_eqn_x 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@8375 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2014-01-15 17:11:46 +00:00
David L Parkhurst
6f849b215f More changes for Marco. 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@8374 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2014-01-15 15:59:50 +00:00
David L Parkhurst
2a37e80674 Do not set master_bsearch[i]->total = 0.0 in clear() for now. 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@8372 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2014-01-14 22:07:42 +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
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
6b8ccd828c latest tests 7837; some Linux warnings in src 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7838 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2013-07-17 21:52:44 +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
0b7b5f7c07 added pointers for solid solution and ss component in unknown struct to speed calculations, all test cases run 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7724 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2013-05-16 20:42:28 +00:00
David L Parkhurst
11ef24eb4b replaced Find with pp_assemblage_comp_ptr stored in struct unknown 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7723 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2013-05-16 17:58:27 +00:00
David L Parkhurst
f127add44a Default_pe is now const char *, saves some string_hsave in clear in prep. 
Test cases are OK.

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7722 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2013-05-15 20:46:20 +00:00
David L Parkhurst
ed46140f3c Remove strcmp from calc_vm, calc_delta_v, calc_lk_phase 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7718 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2013-05-14 20:40:44 +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
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
82fc3b7ef5 Reverting from Tony's fix to my fix for saturation index of pure phases with pressure. 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7553 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2013-03-14 17:00:53 +00:00
David L Parkhurst
acd7d32d59 Fixed bug in SI of pure phase assemblage that did not account for pressure (Tony's version). 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7550 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2013-03-14 00:23:24 +00:00
David L Parkhurst
6899bc4ba7 fixes bug with cd_psi in model.cpp. 
Bug with printed saturation indices with pressure.

prep: rewrote calc_delta_v(reaction *r_ptr, bool phase) to handle phase and species separately.
print: calculate pressure term for rxn before printing value.

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7547 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2013-03-12 18:07:31 +00:00
David L Parkhurst
ebe3cbf710 SOLUTION_MASTER_SPECIES was not defined correctly. 
Fixed Null pointer. 
Abort if input_error in build_model.

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7500 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2013-02-28 17:22:51 +00:00
David L Parkhurst
1342a5c580 Alternate method for sum_species 
fixed memory leak when copying phreeqc instance with llnl.dat

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7473 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2013-02-19 19:40:11 +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
David L Parkhurst
047414274f Working on Phreeqc copy 
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
 2013-02-07 22:07:33 +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