Harry Moffat
1e238f7c4d
Doxygen updates
2008-12-29 18:40:21 +00:00
Harry Moffat
68f1af4b20
Doxygen update
2008-12-29 18:09:49 +00:00
Harry Moffat
1d46653f2a
Doxygen update
2008-12-29 18:00:36 +00:00
Harry Moffat
41d00da563
Added more files.
2008-12-29 17:52:58 +00:00
Harry Moffat
cf40d8b861
doxygen update
2008-12-29 17:48:50 +00:00
Harry Moffat
1d4480db10
Added an electrodeElectron ThermoPhase.
2008-12-28 04:56:09 +00:00
Harry Moffat
6749446397
Added an example of NaCl(S) in the MineralEQ3 format.
2008-12-27 00:30:59 +00:00
Harry Moffat
3afa913954
Added the ThermoPhase MineralEQ3, which allows the importation of EQ3
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phases.
2008-12-27 00:27:55 +00:00
Harry Moffat
a44c7650c5
Added fpValueCheck and added doxygen info
2008-12-27 00:25:04 +00:00
Harry Moffat
7d5f3c0698
Changes due to m_speciesData changing.
2008-12-24 18:19:01 +00:00
Harry Moffat
4d4f43e679
Changed m_speciesData to be a vector of pointers. This is how it is
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used anyway.
2008-12-24 18:18:23 +00:00
Harry Moffat
12e553f234
Changed the logic when determining what SpeciesThermo manager to malloc.
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It was wrong for the water standard state in one case.
2008-12-22 23:26:48 +00:00
Harry Moffat
103fd934a1
Changed the algorithm for calculation of reference state properties.
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It will now calculate the reference state at an elevated pressure for
elevated temperature for the real water equation of state.
Core dumps were happening around the critical point without this change.
2008-12-22 22:40:44 +00:00
Harry Moffat
dfe6473b09
pH Scaling version 2.0
2008-12-20 00:52:53 +00:00
Harry Moffat
16506aeac4
Added some fast zero and fast copy functions for doubles.
2008-12-20 00:00:29 +00:00
Harry Moffat
6ba38684de
Added pH scaling to HMWSoln, and checked it against EQ3 result. This
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is preliminary.
2008-12-18 15:46:27 +00:00
Harry Moffat
0687ef6eda
Fixed errors in findCLM()
2008-12-17 18:06:19 +00:00
Harry Moffat
afccaea449
Reblessed 2 tests
2008-12-17 17:37:40 +00:00
Harry Moffat
43ec65c716
Changes from old to new style C headers.
2008-12-17 17:31:12 +00:00
Harry Moffat
15194b2721
Changed old to new style headers
2008-12-17 17:13:03 +00:00
Harry Moffat
de704473eb
Changed old to new style C headers
2008-12-17 17:09:37 +00:00
Harry Moffat
0e21a0f3c5
Changed old to new style headers
2008-12-17 17:04:46 +00:00
Harry Moffat
e7e02ffc5e
Changes to exit() and additions of cstdlib
2008-12-17 17:01:29 +00:00
Harry Moffat
44598112f8
More changes to exit() and added std:: to string in *.h
2008-12-17 16:56:43 +00:00
Harry Moffat
ff6aff01aa
Changed old to new style headers.
2008-12-17 16:34:17 +00:00
Harry Moffat
72b38cd0e6
Added a missing include file.
2008-12-16 20:45:04 +00:00
Harry Moffat
70fb26459e
Fleshed out the type() and ID() member functions.
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started adding a duplMyselfAsKinetics() capability. This is unfinished.
Doxygen updates
2008-12-16 20:32:18 +00:00
Harry Moffat
8f92e6da10
Added missing include statements.
2008-12-16 18:11:07 +00:00
Harry Moffat
2ed6501053
Added a missing include file.
2008-12-16 18:07:55 +00:00
Harry Moffat
4eebd8012c
Added a missing include file that may have caused a compilation error
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on ubuntu.
2008-12-16 18:04:36 +00:00
Harry Moffat
f1ab514ee5
Deleted a warning message on solaris
2008-12-16 17:51:42 +00:00
Harry Moffat
f56bce1757
Added more output from activity coefficient calculation in HMWSoln.
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Added a capability to readh in and change the H298f value in each
species. Needed this for analysis.
2008-12-13 01:59:49 +00:00
Harry Moffat
a838d6dce2
Changed the parameter list to a const on setParameters().
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Moved remaining definitions from StoichSubstance.h to StoichSubstance.cpp
2008-12-10 16:42:48 +00:00
Harry Moffat
7524d2fdc0
Added getPureGibbs function. It was missing.
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Transfered most of the definitions to the .cpp file.
In initThermo(), I did a setState_TP() in order to get the
object onto a valid temperature point. -> eliminates some occurances
of nan's.
2008-12-10 01:51:06 +00:00
Harry Moffat
325ee0765e
Fixed the HKFT standard state for neutral aqueous species.
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Fixed a dimensioning error in HMWSoln
2008-12-10 00:29:55 +00:00
Harry Moffat
a8d7e74936
Added m_Mu_nnn to the formulation.
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Fixed an error in the update of the pitzer coefficients.
2008-12-07 18:18:49 +00:00
Harry Moffat
39a626b6ce
Added complex temperature dependence to Lambda term.
2008-12-06 21:41:03 +00:00
Harry Moffat
cd462115c0
Updated the Psi polynomial to take the normal temperature dependence.
2008-12-06 20:25:01 +00:00
Harry Moffat
db33fb8145
Bug fixes for assignment operators.
2008-12-05 02:30:23 +00:00
Harry Moffat
f5f1e17d2d
Fixed an uninitialized variable.
2008-12-04 17:58:43 +00:00
Harry Moffat
59d975920b
added a setState_TPMoles() function that updates everything at once.
2008-12-04 02:13:12 +00:00
Harry Moffat
dad3088736
Changed findByAttr to be a const function.
2008-12-04 02:11:51 +00:00
Harry Moffat
464fc1409d
Bug fix / clarification to importPhase()
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Created a list of species early on in the new routine,
formSpeciesXMLNodeList(). This list is the actual list of
species that will make up the phase. This is done before the
id of the SPeciesThermo or VPSSMgr is chosen, so that this id
is chosen based on just the species to be included in the
phase and not on all of the species that are in the database.
The overall amount of code is reduced, and the code is clarified.
Fixed an error in VPSSMgr_Water_HKFT.
2008-12-04 02:09:28 +00:00
Harry Moffat
7799f24724
Doxygen update - no changes.
2008-12-04 02:04:25 +00:00
Harry Moffat
60d5e939db
Fixed the assignment operator.
2008-12-04 02:02:45 +00:00
Harry Moffat
6216127e05
Fixed an error in the assignment operator.
2008-12-01 05:05:12 +00:00
Harry Moffat
220fc87edb
Fixed an error in the assignment function.
2008-12-01 04:12:02 +00:00
Harry Moffat
cca47296cf
Added comments about ThermoPhase ownership
2008-11-21 20:05:58 +00:00
Harry Moffat
3a5d195062
Fixed an uninitialized variable in the constructor.
2008-11-20 22:05:30 +00:00
Harry Moffat
3ae04059f3
Fixed the LJ diameter read statement to be arbitrary precision instead
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of just precision 2.
Note, this change does cause the GRI30 mechanism to produce different
results.
2008-11-13 23:23:40 +00:00
