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34 Commits

Author SHA1 Message Date
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
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
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
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
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
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
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
660042da0e Changed variable from max to max_cells. 
Added variable all_cells to be able to initialize new cell_data.
moved old_cells, max_cells, all_cells to phreeqc class.

initialized old_cells, max_cells, all_cells in init of phreeqc class. 
Added to copy constructor.

changed logic for switching to numerical derivatives by adding && numerical_fixed_volume == false
if (iterations > 99 && numerical_fixed_volume == false)

Added 
			gammas_pz();
			jacobian_sums();
For restart in pitzer.cpp

Added 
			gammas_sit();
			jacobian_sums();
for restart in sit.cpp.

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@8835 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2014-07-11 20:05:09 +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
ab43d75b5f Had timing reversed in PhreeqcRM.cpp for heterogeneous case. 
Added AH2O_FACTOR 0.017 definition.

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@8778 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2014-06-04 17:05:57 +00:00
David L Parkhurst
8e81c17eb2 Next try on DELETE; -all 
Fixed warnings for MAC lion operating system

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@8724 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2014-05-07 21:27:47 +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
695d6d4e2d Tony trying to fix v_m in model.cpp 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7957 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2013-08-23 19:46:12 +00:00
David L Parkhurst
25a990751b Tony's rewrite of tidy_gas_phase, still pretty ugly. 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7933 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2013-08-14 15:34:04 +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
6ab5932f2c Removed lower limit on mu. At low T, Kwater can be much smaller and pure water has lower ionic strength. 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7745 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2013-05-30 21:45:38 +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
96285f2250 put back piece in molalities that was necessary after all 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7720 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2013-05-14 22:52:24 +00:00
David L Parkhurst
ba25fabd68 optimizing surface references in molalities. 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7719 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2013-05-14 22:05:03 +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
31ebd3d30e LDBLE fix 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7604 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2013-04-01 22:33:52 +00:00
David L Parkhurst
0d6e0bc895 used small activity water step for pizter, sit 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7590 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2013-03-29 20:37:10 +00:00
David L Parkhurst
6a9624d2e2 ah2o_x should be set to zero. ah2o is then summed from solution or mix. 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7589 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2013-03-29 19:47:01 +00:00
David L Parkhurst
c42bd89280 LDBLEs 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7588 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2013-03-29 17:42:27 +00:00
David L Parkhurst
7bb4d37189 cvode 
MAX_ITERS 40
   hnew = hg
   predict_fail
   CVMEM cvode_error == TRUE || predict_fail after CVnls
   if (CVMEM cvode_error == TRUE) after CVNewtonIteration
   CVDoErrorTest exit(4);

model
Phreeqc.cpp
pitzer.cpp
sit.cpp
   new status ifdef'd with NPP
   250 ms delay
   new global variable std::string string_status

!!prep: switch_bases 10 to 100 orders of mag. Need to check

utilities.cpp: new status



git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7585 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2013-03-29 16:03:51 +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
f38caf062e Lost revisions to model.cpp in reorg. 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7452 1feff8c3-07ed-0310-ac33-dd36852eb9cd
 2013-02-08 20:18:17 +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