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Author SHA1 Message Date
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
David L Parkhurst
f6931e58fa removed USE_GMP 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@9086 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2014-12-04 00:51:01 +00:00
Scott R Charlton
fcff4cc3b7 Fixed left shift operator error and null pointer error for R UBSAN check; 
Added INVERSE_CL1MP guard to cl1mp.cpp;
Added test for ex10


git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@9084 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2014-12-03 05:19:35 +00:00
David L Parkhurst
3ad52ff744 Fixed bug, H+ was missing from SYS("AQ", ... 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@9073 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2014-11-19 16:04:06 +00:00
David L Parkhurst
8262d5f224 Added diff_c function to basic. 
Added test case diff_c to mytest.

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@9072 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2014-11-18 18:29:27 +00:00
David L Parkhurst
77aa5ae5a9 latest test cases, minor changes except for .pat file, which were wrong 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@9030 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2014-11-03 17:38:37 +00:00
David L Parkhurst
bbd0d318b9 Bryant Jurgens, bug with pat file for Netpath. 
Vendome files were wrong in mytest. Need to update.

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@9029 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2014-11-03 16:54:22 +00:00
David L Parkhurst
dff3691e29 Made native 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@9024 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2014-10-30 22:00:37 +00:00
Scott R Charlton
a28ca9a300 changed all fortran string length parameters to be size_t 
simplified fortran wrappers for windows


git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@9015 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2014-10-29 01:59:37 +00:00
Richard M Webb
eb41112a91 Looks like kinetic names were not saved with string_hsave. Need to check again. 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@9000 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2014-10-22 19:34:51 +00:00
David L Parkhurst
e04d253995 Added andsurfcomplex4, USER_PUNCH was redefined without commands, caused a segv. 
Set commands to NULL in read_user_punch.


git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@8957 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2014-09-24 16:50:02 +00:00
David L Parkhurst
e036c2c40c Added logic to run only one step in RunCells 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@8951 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2014-09-12 22:11:27 +00:00
David L Parkhurst
8945b19b89 Another bug in mixing gas phase. 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@8925 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2014-08-18 16:32:54 +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
David L Parkhurst
4f60c8774e PBasicStop accidently changed to PhreeqcStop at version 8906. 
test negexp_totmol failed.
Switched back to PBasicStop.


git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@8911 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2014-08-05 15:49:15 +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
Scott R Charlton
a2c90e9ea7 changed : to ; 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@8909 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2014-08-05 06:04:53 +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
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
David L Parkhurst
f2a25dacfa copy/paste error for surface in totalize system. 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@8904 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2014-08-04 14:44:08 +00:00
David L Parkhurst
db91bf0767 ready for next release 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@8896 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2014-07-31 15:25:11 +00:00
Scott R Charlton
88c8cbeeb8 initialized local_database_file and local_output_stream 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@8895 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2014-07-30 21:42:12 +00:00
David L Parkhurst
0236d42a7c memset not used for NDEBUG 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@8891 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2014-07-30 15:22:15 +00:00
David L Parkhurst
e168691097 Another try to speed up rates. 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@8890 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2014-07-29 22:07:19 +00:00
David L Parkhurst
98741bbe32 finalizing compute_gfw 
using map for rates

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@8888 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2014-07-29 20:39:38 +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
9f0ee02150 Trying to optimize compute_gfw. 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@8884 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2014-07-29 18:51:51 +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