66 Commits

Author SHA1 Message Date
Scott R Charlton
63175ab743 [phreeqci] fixed header error with phast 2021-04-23 14:06:58 -06:00
Scott R Charlton
d0c821238d [phreeqci] added 'new' debugging 2021-04-19 17:17:02 -06:00
David Parkhurst
369733e9b5 converted to classes 2021-04-06 22:21:54 -06:00
David Parkhurst
f136feb6ce Merging origin/master.
Merge remote-tracking branch 'origin/master' into warnings_redux
2021-03-17 15:04:52 -06:00
David Parkhurst
a99253764f (void)sscanf, removed SKIP, removed PHREEQ98 2021-03-12 18:11:29 -07:00
David Parkhurst
d9ced82fda Fixed uninitialized constructors and couple of other warnings 2021-03-12 07:50:01 -07:00
David Parkhurst
41e1112fb9 Last of changes for GetGasPhasePressures and GetGasPhasePhi, openmp and mpi. MPI fortrans not tested. 2021-02-27 22:26:48 -07:00
David Parkhurst
e1f9cb1cc5 more checking in. Should be down to tweaks for SetGasPhaseMoles. 2021-02-25 18:04:29 -07:00
David Parkhurst
00ee6e365a C++ is working with OpenMP and MPI for Get/SetGasPhaseMoles. Need to add c and F90. 2021-02-23 10:56:26 -07:00
David Parkhurst
2291700eeb Fixed gas_phase_mix bug, added test case 2019-02-05 13:45:02 -07:00
David L Parkhurst
b88bd3f955 more Linux warnings
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@10609 1feff8c3-07ed-0310-ac33-dd36852eb9cd
2015-12-29 00:10:20 +00:00
David L Parkhurst
af2dbfdce2 Added changes for serializing.
Copied files from concrete_parallel, without merging or svn_copy.
Added Dictionary.cpp and Serializer.cxx + header files.

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@10607 1feff8c3-07ed-0310-ac33-dd36852eb9cd
2015-12-28 23:35:36 +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
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
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
112feb81b9 Delete all before filling module.
multithreaded debug dll in project

gas phase create from mix had a bug.

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@8677 1feff8c3-07ed-0310-ac33-dd36852eb9cd
2014-04-25 18:55:19 +00:00
David L Parkhurst
cfdbf58dce new def removed for raw Gas Phase and Surface.
Latest examples run on Parkplace




git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7084 1feff8c3-07ed-0310-ac33-dd36852eb9cd
2012-11-15 17:13:43 +00:00
David L Parkhurst
9d4bb2e173 PHREEQC should now have no USE_MPI
Also no MERGE_FILES in PHREEQC

Not sure about deallocates in worker_closef

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7045 1feff8c3-07ed-0310-ac33-dd36852eb9cd
2012-10-29 23:16:27 +00:00
David L Parkhurst
d4721e493e Wrote rebalance_load for MPI_Bcast
However, now need 4 configurations for IPhreeqc Debug/Release USE_MPI.



git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7036 1feff8c3-07ed-0310-ac33-dd36852eb9cd
2012-10-26 00:39:14 +00:00
David L Parkhurst
4c2e8c33c0 Modified to tidy exchange, gas_phase, ppassemblage, solution, ssassemblage, and surface when _raw or _modify are read. Set new_def for each. Had problem with equilibrium_phases as shown in eq_phase_mod test case. Probably will add amdtreat test case from which it was derived.
Tony revised density calculation.

Toyed with the following when testing for amdtreat in Copy equations to optimize into ineq_array
//if (x[i]->f > 1e-14/*0e-8*/ && x[i]->moles <= 0

checked for a null pointer in prep (could happen when _modify used).



git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@6967 1feff8c3-07ed-0310-ac33-dd36852eb9cd
2012-09-12 15:46:31 +00:00
David L Parkhurst
06cc39e84d Added new keywords to mix SOLUTION, EXCHANGE, GAS_PHASE, KINETICS, EQUILIBRIUM_PHASES, SOLID_SOLUTIONS, SURFACE
Replaced can not with cannot.

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@6811 1feff8c3-07ed-0310-ac33-dd36852eb9cd
2012-07-24 16:51:26 +00:00
David L Parkhurst
b0b007ca92 const static vopts
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@6793 1feff8c3-07ed-0310-ac33-dd36852eb9cd
2012-07-17 17:12:50 +00:00
David L Parkhurst
0ca9654356 Reversed logic to NO_STATIC_VOPTS, default is now static vopts. No changes to Makefile or project needed now.
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@6771 1feff8c3-07ed-0310-ac33-dd36852eb9cd
2012-07-11 16:39:13 +00:00
David L Parkhurst
8823f0ff2f Added STATIC_VOPTS to make vopts static, not static unless defined.
Guy had problems with static variables with OpenMP.

Also removed other static variables fpunchf_user s_warning and buffer, spread length, utilities spinner. Put in Phreeqc.h.

Removed static fnbuf from Pbasic.cpp, put in Pbasic.h.

I think only static variables are in Keywords.h and are necessary for initialization.

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@6770 1feff8c3-07ed-0310-ac33-dd36852eb9cd
2012-07-11 16:23:02 +00:00
David L Parkhurst
3d2e4ae4be Removed Phreeqc_class.h.
Replaced all PHREEQC_PTR, P_INSTANCE, p_instance1.

Now uses Phreeqc * phreeqc_ptr for Phreeqc cookies.

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@6509 1feff8c3-07ed-0310-ac33-dd36852eb9cd
2012-04-19 18:35:14 +00:00
Scott R Charlton
828eaf16d3 const modifications
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@6358 1feff8c3-07ed-0310-ac33-dd36852eb9cd
2012-04-04 05:04:41 +00:00
David L Parkhurst
91f650a5e9 Merged ErrorHandling 6119-6268 changes.
All reactant structs have been removed.
Tony's pressure uses mu in pressure term of log_k.
Test cases run, discriminant check at 1e-8.

Still want to optimize out some k_temp calls and checks for same T, P, mu.

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@6269 1feff8c3-07ed-0310-ac33-dd36852eb9cd
2012-03-06 23:42:49 +00:00
David L Parkhurst
18906cdd2f Removed skipped code.
git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/branches/ErrorHandling@6081 1feff8c3-07ed-0310-ac33-dd36852eb9cd
2012-01-18 17:23:36 +00:00
David L Parkhurst
ea54bb8f57 reworked logic for using previously read line from parser.
git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/branches/ErrorHandling@6076 1feff8c3-07ed-0310-ac33-dd36852eb9cd
2012-01-18 01:40:57 +00:00
David L Parkhurst
7683982877 changed all double to LDBLE
git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/branches/ErrorHandling@6038 1feff8c3-07ed-0310-ac33-dd36852eb9cd
2012-01-11 21:13:51 +00:00
Scott R Charlton
1ed24bf1c7 added GasComp.cxx to unit project;
fixed typo in GasPhase.cxx

git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/branches/ErrorHandling@5993 1feff8c3-07ed-0310-ac33-dd36852eb9cd
2012-01-05 23:49:45 +00:00
David L Parkhurst
7257281b55 Fixed bug in read_gas_phase_modify, appended components already in list.
Removed #SKIP from basicsubs.cpp, gases.cpp, input.cpp.

git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/branches/ErrorHandling@5979 1feff8c3-07ed-0310-ac33-dd36852eb9cd
2012-01-05 17:06:45 +00:00
David L Parkhurst
18eba6bd38 cleaning up bugs with exchange
git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/branches/ErrorHandling@5978 1feff8c3-07ed-0310-ac33-dd36852eb9cd
2012-01-05 16:36:31 +00:00
David L Parkhurst
acf62c7881 gas_phase and irrev removed.
get_line moved to PHRQ_io.

Still debugging some.

git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/branches/ErrorHandling@5967 1feff8c3-07ed-0310-ac33-dd36852eb9cd
2012-01-04 16:07:40 +00:00
David L Parkhurst
c46e48760e Added pr_in to C++ gas_phase class.
git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/branches/ErrorHandling@5900 1feff8c3-07ed-0310-ac33-dd36852eb9cd
2011-12-15 16:40:03 +00:00
David L Parkhurst
f8887170b9 Implemented Tony's Peng-Robinson changes. Need to run his test cases.
git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/branches/ErrorHandling@5731 1feff8c3-07ed-0310-ac33-dd36852eb9cd
2011-11-03 18:02:02 +00:00
David L Parkhurst
95aa3278de Removed phrqproto.h from project and svn deleted.
git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/branches/ErrorHandling@5718 1feff8c3-07ed-0310-ac33-dd36852eb9cd
2011-10-20 23:53:44 +00:00
David L Parkhurst
7e26eec197 Last checkin svn deleted obsolete files output.h, output.cpp, phreeqc_files, main.cpp.
removed all PHREEQC_CLASS ifdefs

Need to remove old_io ifdefs

git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/branches/ErrorHandling@5712 1feff8c3-07ed-0310-ac33-dd36852eb9cd
2011-10-20 21:14:33 +00:00
David L Parkhurst
601d8515b8 Removed PHREEQC_CPP and some PHREEQC_CLASS.
Will continue to remove PHREEQC_CLASS.

git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/branches/ErrorHandling@5711 1feff8c3-07ed-0310-ac33-dd36852eb9cd
2011-10-20 20:06:32 +00:00
David L Parkhurst
ee9dcce40b writing cxxStorageBin2phreeqc.
clean up some consts.

Adding methods for Mix, Reaction, Temperature.

Need parallel method for exchange_ptr_to_user for mix, irrev, temperature.


git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/branches/ErrorHandling@5689 1feff8c3-07ed-0310-ac33-dd36852eb9cd
2011-10-15 00:40:56 +00:00
David L Parkhurst
58c0e3f7c8 Added optional argument to dump_raw to a different user number.
git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/branches/ErrorHandling@5680 1feff8c3-07ed-0310-ac33-dd36852eb9cd
2011-10-05 17:20:16 +00:00
David L Parkhurst
9fe532eaaf Cleaned up Get_ and Set_ except for parser.
git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/branches/ErrorHandling@5661 1feff8c3-07ed-0310-ac33-dd36852eb9cd
2011-09-29 18:51:39 +00:00
David L Parkhurst
4d728afcbe Removed MOVE_TO_STRUCTURES ifdefs.
Removed most SKIP ifdefs

ran test cases OK.

git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/branches/ErrorHandling@5657 1feff8c3-07ed-0310-ac33-dd36852eb9cd
2011-09-28 20:25:20 +00:00
David L Parkhurst
2dab6f8ed8 Removed PHREEQC_PTR_ARG from gas phase and temperature.
Removed commented PHREEQC_PTR from some of the header files.

git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/branches/ErrorHandling@5651 1feff8c3-07ed-0310-ac33-dd36852eb9cd
2011-09-27 17:15:14 +00:00
David L Parkhurst
12d62e8e54 Removed P_INSTANCE for error_msg, which removed entirely from
some methods.

Began moving xx2struct into phreeqc from class definitions.

First moved was cxxMix2mix to structures.c.

git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/branches/ErrorHandling@5648 1feff8c3-07ed-0310-ac33-dd36852eb9cd
2011-09-26 20:24:17 +00:00
David L Parkhurst
b7729cf254 Changed all check of input_error to get_input_errors for phreeqc.
Started removing PHREEQC_PTR and P_INSTANCE. Redid all read_raw.

Breaks some echoing or printing of output. Need to check why.

git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/branches/ErrorHandling@5646 1feff8c3-07ed-0310-ac33-dd36852eb9cd
2011-09-23 22:33:19 +00:00
David L Parkhurst
7eeeab4569 all classes inherit from PHRQ_base, except
NameDouble, StorageBinListItem.

NumKeyword inherits from PHRQ_base, others inherit NumKeyword.

ChartHandler and ChartObject inherit from PHRQ_base.

CurveObject does not inherit from PHRQ_base.

git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/branches/ErrorHandling@5637 1feff8c3-07ed-0310-ac33-dd36852eb9cd
2011-09-20 20:05:43 +00:00
David L Parkhurst
4b31197710 Redid modifications for hidden variables using l_ prefix.
git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/trunk@4674 1feff8c3-07ed-0310-ac33-dd36852eb9cd
2010-07-21 00:18:01 +00:00
David L Parkhurst
579a283747 Fixing hidden variables in
M    src/cxxKinetics.cxx
M    src/NameDouble.cxx
M    src/Exchange.cxx
M    src/ISolution.cxx
M    src/ISolutionComp.cxx
M    src/ISolutionComp.h
M    src/SSassemblage.cxx
M    src/Solution.cxx
M    src/GasPhase.cxx
M    src/PPassemblage.cxx
M    src/ISolution.h



git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/trunk@4654 1feff8c3-07ed-0310-ac33-dd36852eb9cd
2010-07-16 20:45:26 +00:00