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Squashed 'phreeqc3-doc/' changes from 7a7c7c04..1f963b6d
1f963b6d new Basic functions 5431417d noted changes for Peng-Robinson gases and Pitzer 2aee1d68 updated RELEASE.TXT a3d35b63 Update RELEASE.TXT, add + in solution definition d469c0d9 latest change Fe(+3) in RELEASE.TXT 4656bd00 fixed add_constant, undefined surface null pointer, added test cases 6251be94 updated RELEASE 481eedd9 release.txt, couple size_t 450fd69f fix to RELEASE.TXT 705653dd [phreeqci] reformated Basic Summary; added arguments to SETDIFF_C 90ae41fc tweaked RELEASE.TXT 5228f81e updated for Basic functions 0087a2c7 New PhreeqcRM methods cf68cd89 Updated RELEASE.TXT, sys_sort 6512551f added optional 6th argument to Basic function sys to change sort order from molality or moles to the name. Added synonym PAD$. Added new mytest/sys_sort. 1039e398 [wphast] updated date 50073d4c [phreeqc3] updated image location 6227f660 added ADD_HEADING for IPhreeqc e7326214 Added EOL_NOTAB$ and NO_NEWLINE$, updated release notes 4357f6fa updated list of databases f1ddd8af Tony's changes to implicit Nernst-Planck calculation 3524b835 added Basic function DEBYE_LENGTH and test case zeta 5c3f67fc Finished up surface and exchange related for cases where related phase or kinetic reaction was modified. Proportionality should now be maintained. Added test cases. e69e150a Documented change for Kinniburgh to allow strings in selected output under all conditions 4972f1d2 Merge remote-tracking branch 'coupled/master' 1ea94aeb Noted bug fix in Fortran RM_RunString instance order for documentation 001a6b42 [phreeqci] Testing subtree merges a9eadc26 Merge commit '206bd3e73665fb802ddb0b0ce9150353eb86b3cd' 206bd3e7 [phreeqc3] Testing subtree merges c6ecaadf Merge commit '006fd2459d694c18c772996098d662960a35a628' 006fd245 Fixed bug with more porosities than cells in TRANSPORT. Added silica sorption to databases. Revised CalPortDiff 0f79fee4 Added .gitlab-ci.yml d10040e8 Added .gitlab-ci.yml 3f9e12e8 Fixed GFW bug on new elements in TRANSPORT ed1c5314 Updated RELEASE.TXT for PhreeqcI TRANSPORT Bug 4b1efdf2 Tweak of Release.txt 2f0b20f0 Revised Frame on labtop xp virtual machine. Wrote book html. Copied html and fm files to implicit3. Ran fixup. Now checking in. e96a11b4 updating release.txt with Tonys descriptions a3fe841d reran more examples that have additional cell prints for TRANSPORT 4c3958e1 Updated RELEASE.TXT d4070c8a Modified RELEASE.TXT for _MIX documentation d590d398 Fixed gas_phase_mix bug, added test case 82f58e12 updated release.txt for solid solution numerical method 545b74b3 Tony's changes 20190117, updated RELEASE.TXT faa792ee added new features, inverse and copy dd597b11 Fixed bug where 1W was interpreted as an isotope 5d08736a added option -ddl to surface. Added test case 7e0ef930 Added documentation for new methods in Release.txt 9044ed29 updating revisions to phreeqcrm 49025090 Tony's changes; diffuse layer with pitzer git-subtree-dir: phreeqc3-doc git-subtree-split: 1f963b6dc569c7c9b141da43a3d2b603920044af
This commit is contained in:
Darth Vader
parent
7a7c7c04dd
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.gitlab-ci.yml
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52
.gitlab-ci.yml
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@ -0,0 +1,52 @@
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#
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# https://code.chs.usgs.gov/coupled/subtrees/phreeqc3-doc
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# SRC 2020-12-02T18:39:55-07:00
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#
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image: ${CI_REGISTRY}/coupled/containers/buildpack-deps:bionic-scm
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stages:
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- trigger
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|
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before_script:
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- eval $(ssh-agent -s)
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- echo "${SSH_PRIVATE_KEY_ENC}" | base64 --decode | tr -d '\r' | ssh-add -
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- mkdir -p ~/.ssh
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- chmod 700 ~/.ssh
|
||||
- ssh-keyscan ${CI_SERVER_HOST} >> ~/.ssh/known_hosts
|
||||
- chmod 644 ~/.ssh/known_hosts
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- git config --global user.email "darth@empire.com"
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- git config --global user.name "Darth Vader"
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trigger-downstream:
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stage: trigger
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##
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## Only run if on the master branch and the variable GROUP is set
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##
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## change this to
|
||||
## only:
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## - master@$GROUP/subtrees/phreeqc3-doc
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## and set GROUP to coupled before merge
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only:
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refs:
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- master
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variables:
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- $GROUP
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## Downstream Projects
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## triggers and ids are stored at the group level
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## iphreeqc https://code.chs.usgs.gov/coupled/iphreeqc
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## iphreeqccom https://code.chs.usgs.gov/coupled/iphreeqccom
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## phast3-doc https://code.chs.usgs.gov/coupled/subtrees/phast3-doc
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## phreeqc3 https://code.chs.usgs.gov/coupled/phreeqc3
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script:
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- echo triggering iphreeqc
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- curl -X POST -F token=${IPHREEQC_TRIGGER} -F ref=master https://code.chs.usgs.gov/api/v4/projects/${IPHREEQC_ID}/trigger/pipeline
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- echo triggering iphreeqccom
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- curl -X POST -F token=${IPHREEQCCOM_TRIGGER} -F ref=master https://code.chs.usgs.gov/api/v4/projects/${IPHREEQCCOM_ID}/trigger/pipeline
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- echo triggering phast3-doc PHAST3_DOC_TRIGGER PHAST3_DOC_ID
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- curl -X POST -F token=${PHAST3_DOC_TRIGGER} -F ref=master https://code.chs.usgs.gov/api/v4/projects/${PHAST3_DOC_ID}/trigger/pipeline
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- echo triggering phreeqc3 PHREEQC3_TRIGGER PHREEQC3_ID
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- curl -X POST -F token=${PHREEQC3_TRIGGER} -F ref=master https://code.chs.usgs.gov/api/v4/projects/${PHREEQC3_ID}/trigger/pipeline
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## Upstream Projects
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## none
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@ -217,16 +217,19 @@ E. Linux compiling, testing, and installing the IPhreeqc library
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Databases:
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/usr/local/share/doc/iphreeqc/database
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Amm.dat
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frezchem.dat
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iso.dat
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llnl.dat
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minteq.dat
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minteq.v4.dat
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phreeqc.dat
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pitzer.dat
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sit.dat
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wateq4f.dat
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Amm.dat
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ColdChem.dat
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core10.dat
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frezchem.dat
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iso.dat
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llnl.dat
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minteq.dat
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minteq.v4.dat
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phreeqc.dat
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pitzer.dat
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sit.dat
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Tipping_Hurley.dat
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wateq4f.dat
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Advection example for Fortran, C++, and C:
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/usr/local/share/doc/iphreeqc/examples
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@ -203,6 +203,8 @@ D.4. Compile and install PHREEQC
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Install\Database files:
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Amm.dat
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ColdChem.dat
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core10.dat
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frezchem.dat
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iso.dat
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llnl.dat
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@ -211,6 +213,7 @@ D.4. Compile and install PHREEQC
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phreeqc.dat
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pitzer.dat
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sit.dat
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Tipping_Hurley.dat
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wateq4f.dat
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Install\doc files:
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939
RELEASE.TXT
939
RELEASE.TXT
@ -1,5 +1,942 @@
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Version @PHREEQC_VER@: @PHREEQC_DATE@
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Version @PHREEQC_VER@: @PHREEQC_DATE@
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--------------
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August 25, 2021
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--------------
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PHREEQC: Added new Basic functions MCD_JTOT and MCD_JCONC that return
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multicomponent diffusion fluxes. MCD_JTOT returns the value of equation
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10 in the description of the TRANSPORT keyword in the PHREEQC 3 manual
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for an aqueous species. MCD_JCONC returns the flux calculated by the
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first term of equation 10. The functions ignore interlayer diffusion
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and only apply to multicomponent diffusion. Here are Basic examples.
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Uphill diffusion occurs when the two functions have opposite signs.
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10 jtot = MCD_JTOT("Cl-")
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20 jconc = MCD_JCONC("Cl-")
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--------------
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July 30, 2021
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--------------
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PHREEQC: Modified the numerical method for Pitzer calculations when using
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Peng-Robinson gases. The calculation of numerical derivatives was
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modified to account for the sequence of calculations, particularly that
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the mole fractions of gases are calculated within the molalities method.
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|
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-------------
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June 14, 2021
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-------------
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PhreeqcRM: Added capability to save the chemical state of the module in memory to
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allow resetting at a later point in the calculation. The capability would be useful
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for implementing an SIA (sequential iterative approach) for iterating the transport
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rate terms between the transport code and the chemistry in PhreeqcRM. Three new
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methods have been added to save, apply, and delete a chemical state.
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status = phreeqcrm.StateSave(i);
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...
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status = phreeqcrm.StateApply(i);
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status = phreeqcrm.StateDelete(i);
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--------------
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May 28, 2021
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--------------
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PHREEQC: Fixed SELECTED_OUTPUT feature where Fe(+3) (and others) were not identified
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as legitimate redox states. Absence of "+" worked as expected. Same fix
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for Basic functions TOT and TOTMOL.
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--------------
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April 10, 2021
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--------------
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PHREEQC: Fixed -add_constant for phases and aqueous, exchange, surface species.
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PHREEQC: Caught NULL pointer when a SURFACE was defined with a surface not
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defined in SURFACE_MASTER_SPECIES or SURFACE_SPECIES.
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PHREEQC: Fixed a catastrophic error under some conditions when a surface was used
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with a SIT database. Also enabled EDL calculation for SIT databases; the EDL is
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calculated, but the results have not been tested for correctness.
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---------------------------------------------------------------------------------------------
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Version 3.7.0: April 29, 2021
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---------------------------------------------------------------------------------------------
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Summary of Basic functions not include in PhreeqcI help:
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ADD_HEADING("NewHeading") Append a new heading to the list of -headings defined
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in USER_PUNCH. Note: only useful in PhreeqcRM and takes effect
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at next RunString, RunFile, or RunCells.
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DEBYE_LENGTH Value of the Debye length.
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DELTA_H_PHASE("Calcite") Delta H in KJ/mol. If an analytic expression exists,
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Delta H is at reaction temperature; otherwise
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Delta H at 25 C.
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DELTA_H_SPECIES("CaHCO3+") Delta H in KJ/mol. If an analytic expression exists,
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Delta H is at reaction temperature, otherwise
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Delta H at 25C.
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DH_A0(Na+") Debye-Huckel species-specific ion size parameter.
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DH_BDOT("Na+") Debye-Huckel species-specific ionic strength coefficient.
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EOL_NOTAB$ Omits the tab that is normally printed after EOL$.
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ITERATIONS Total number of iterations for the calculation.
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NO_NEWLINE$ Omits the new line normally written after printing a USER_PUNCH block.
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This function can be used to completely eliminate a line for a cell
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(assuming no SELECTED_OUTPUT fields are defined).
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SETDIFF_C("CO3-2", 1.18e-9) Sets dw for a species (see SOLUTION_SPECIES), returns
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calculated diffusion coefficient at reaction temperature.
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SYS("element", count , name$, Sixth argument is new and determines the sort order,
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type$ , moles, 1) 0 sorted by 5th argument, 1, sorted by 3rd argument.
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-------------
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April 6, 2021
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-------------
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PHREEQC: Code was revised to make greater use of C++ template classes (vector and map) for
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memory management
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PhreeqcI: More comprehensive documentation of Basic functions.
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-------------
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March 10, 2021
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-------------
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PHREEQC: New Basic functions return (1) delta H of species,
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(2) delta H of a phase, (3) Debye Huckel a0 (species-specific
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ion size), and (4) Debye Huckel bdot (species-specific ion
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strength coefficient).
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DELTA_H_PHASE("Calcite") Delta H in KJ/mol. If an analytic expression exists,
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Delta H is at reaction temperature; otherwise
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Delta H at 25 C.
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DELTA_H_SPECIES("CaHCO3+") Delta H in KJ/mol. If an analytic expression exists,
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Delta H is at reaction temperature, otherwise
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Delta H at 25C.
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DH_A0(Na+") Debye-Huckel species-specific ion size parameter.
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DH_BDOT("Na+") Debye-Huckel species-specific ionic strength coefficient.
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-------------
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March 10, 2021
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-------------
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PHREEQC: Merged changes from Tony Appelo's version.
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Bug fix of removal of Donnan layer calculations when kinetic
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reactions are zero in Runge-Kutta calculations.
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SIs of phases are now printed with the phase mole transfers
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found by INVERSE_MODELING. This is useful for checking that
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dissolving and precipitating phases are sub- and
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supersaturated, respectively.
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Modified the -analytical_expression for calcite in
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phreeqc.dat, with data from Ellis (1959) and Plummer and
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Busenberg (1982) used in pitzer.dat.
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Modified the -analytical_expression for dolomite in
|
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phreeqc.dat and pitzer.dat, using data at 25°C from Hemingway
|
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and Robie (1994) and 50-175°C from Bénézeth et al. (2018), GCA
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224, 262-275.
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-------------
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March 2, 2021
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-------------
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PhreeqcRM: Added new methods to retrieve and set the volumes
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of the gas phases in the cells. GetGasPhaseVolume retrieves
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the volume of the gas phase in each cell. The value is set
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to -1.0 for cells that do not have a gas phase.
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SetGasPhaseVolume only applies to fixed-volume gas phases.
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An array of gas volumes is applied to the gas phases in the
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cells. If the volume is negative for a cell, the gas volume
|
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in the cell remains unchanged. If the volume is greater or
|
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equal to zero, the volume is applied to the cell, and the
|
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gas phase is forced to be a fixed-volume gas phase.
|
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C++:
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IRM_RESULT GetGasPhaseVolume(std::vector<double>& gas_pressure);
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IRM_RESULT setGasPhaseVolume(const std::vector<double>& gas_pressure);
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|
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Size of the vector is nxyz, the number of cells in the
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transport model.
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C:
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IRM_RESULT RM_GetGasPhaseVolume(int id, double* gas_volume);
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IRM_RESULT RM_SetGasPhaseVolume(int id, double* gas_volume);
|
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|
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Size of the array is nxyz*sizeof(double), where nxyz is the
|
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number of cells in the transport model.
|
||||
|
||||
Fortran90:
|
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IRM_RESULT RM_GetGasPhaseVolume(int id, double precision gas_volume(:));
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IRM_RESULT RM_SetGasPhaseVolume(int id, double precision gas_volume(:));
|
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|
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The array is dimensioned nxyz, the number of cells in the
|
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transport model.
|
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|
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See HTML documentation of PhreeqcRM in download distributions or
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https://water.usgs.gov/water-resources/software/PHREEQC/documentation/phreeqcrm/.
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|
||||
|
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-----------------
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February 26, 2021
|
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-----------------
|
||||
|
||||
PhreeqcRM: Added new methods to retrieve values for
|
||||
gas components in each cell--moles, pressures, and
|
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fugacity coefficients (phi). A list of gas components is
|
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accumulated by call(s) to FindComponents, and retrieved
|
||||
by the method GetGasComponents. An array containing
|
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moles of components for each cell in the transport model
|
||||
is retrieved with GetGasCompMoles; similarly for
|
||||
GetGasCompPressures, and GetGasCompPhi. If GAS_PHASE is not
|
||||
defined for a cell or a GAS_PHASE does not contain a component,
|
||||
the array will contain the value -1.0 in those positions.
|
||||
Fugacities of gas components can be calculated as the product
|
||||
of the pressure and fugcity coefficient.
|
||||
|
||||
Moles of gas components in the chemistry cells can be set
|
||||
with the method SetGasCompMoles. A negative value is used to
|
||||
represent components that are absent from a cell.
|
||||
|
||||
C++:
|
||||
IRM_RESULT GetGasCompMoles(std::vector<double>& gas_moles);
|
||||
IRM_RESULT GetGasCompPressures(std::vector<double>& gas_pressure);
|
||||
IRM_RESULT GetGasCompPhi(std::vector<double>& gas_phi);
|
||||
IRM_RESULT SetGasCompMoles(const std::vector<double>& gas_moles);
|
||||
|
||||
The argument of each method is a vector of size nxyz*ngcomps, where
|
||||
nxyz is the number of cells in the transport model and ngcomps is
|
||||
the number of gas components returned by GetGasComponentCount.
|
||||
|
||||
C:
|
||||
IRM_RESULT RM_GetGasCompMoles(int id, double* gas_moles);
|
||||
IRM_RESULT RM_GetGasCompPressures(int id, double* gas_pressure);
|
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IRM_RESULT RM_GetGasCompPhi(int id, double* gas_phi);
|
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IRM_RESULT RM_SetGasCompMoles(int id, double* gas_moles);
|
||||
|
||||
For each function, the first argument(id) is an integer, and
|
||||
the second argument is an array of size nxyz*ngcomps*sizeof(double),
|
||||
where nxyz is the number of cells in the transport model and
|
||||
ngcomps is the number of gas components returned by
|
||||
RM_GetGasComponentCount.
|
||||
|
||||
Fortran90:
|
||||
INTEGER FUNCTION RM_GetGasCompMoles(id, gas_moles)
|
||||
INTEGER FUNCTION RM_GetGasCompPressures(id, gas_pressures)
|
||||
INTEGER FUNCTION RM_GetGasCompPhi(id, gas_phi)
|
||||
INTEGER FUNCTION RM_SetGasCompMoles(id, gas_moles)
|
||||
|
||||
For each function, the first argument (id) is an integer, and
|
||||
the second argument is a two dimensional array dimensioned
|
||||
(nxyz,ngcomps), where nxyz is the number of cells in the transport
|
||||
model and ngcomps is the number of gas components returned by
|
||||
RM_GetGasComponentCount.
|
||||
|
||||
See HTML documentation of PhreeqcRM in download distributions or
|
||||
https://water.usgs.gov/water-resources/software/PHREEQC/documentation/phreeqcrm/.
|
||||
|
||||
-----------------
|
||||
February 21, 2021
|
||||
-----------------
|
||||
PhreeqcRM: Added a new method to retrieve log10 molality (mol/kgw)
|
||||
of aqueous species.
|
||||
|
||||
C++:
|
||||
IRM_RESULT GetSpeciesLog10Molalities (std::vector< double > &species_log10molalities)
|
||||
|
||||
C:
|
||||
IRM_RESULT RM_GetSpeciesLog10Molalities(int id, double * species_log10molalities)
|
||||
|
||||
Fortran90:
|
||||
integer function RM_GetSpeciesLog10Molalities(id, species_log10molalities)
|
||||
|
||||
The first argument (id) is an integer, and the second argument is a
|
||||
two dimensional array dimensioned (nxyz,nspecies).
|
||||
|
||||
See HTML documentation of PhreeqcRM in download distributions or
|
||||
https://water.usgs.gov/water-resources/software/PHREEQC/documentation/phreeqcrm/.
|
||||
|
||||
-----------------
|
||||
February 20, 2021
|
||||
-----------------
|
||||
Phreeqc: Added optional 6th argument to Basic function SYS that
|
||||
controls the sort order of the output. If the argument is absent or
|
||||
equal to 0, the sort order of species is from highest to lowest
|
||||
based on the 5th field. If the 6th argument is a nonzero integer,
|
||||
then the sort order is alphabetically based on the 3rd field.
|
||||
|
||||
Sort by 5th field (moles):
|
||||
SYS("element", count , name$ , type$ , moles)
|
||||
SYS("element", count , name$ , type$ , moles, 0)
|
||||
|
||||
Sort by 3rd field (name$):
|
||||
SYS("element", count , name$ , type$ , moles, 1)
|
||||
|
||||
|
||||
-----------------
|
||||
February 19, 2021
|
||||
-----------------
|
||||
PhreeqcRM: Fixed zero divide dumping one-cell model.
|
||||
.
|
||||
----------------
|
||||
November 24, 2020
|
||||
----------------
|
||||
PHREEQC: Added new Basic functions to control USER_PUNCH output.
|
||||
|
||||
EOL_NOTAB$ omits the tab that is normally printed after EOL$.
|
||||
NO_NEWLINE$ omits the new line normally written after printing
|
||||
a USER_PUNCH block. This function can be used to completely
|
||||
eliminate a line for a cell (assuming no SELECTED_OUTPUT fields
|
||||
are defined.
|
||||
|
||||
Example:
|
||||
USER_PUNCH 2
|
||||
100 IF (STEP_NO = 2 OR STEP_NO = 4) THEN GOTO 200
|
||||
110 PUNCH NO_NEWLINE$
|
||||
120 GOTO 300
|
||||
200 REM
|
||||
210 PUNCH TC, TK, EOL_NOTAB$
|
||||
220 PUNCH TK, TC
|
||||
300 END
|
||||
|
||||
IPhreeqc: Added new Basic function ADD_HEADING to append a new heading to the list
|
||||
of -headings defined in USER_PUNCH. The function returns the total
|
||||
number of headings. This function is only helpful when using IPhreeqc.
|
||||
|
||||
Example:
|
||||
USER_PUNCH 2
|
||||
-heading A
|
||||
10 if (GET(999) > 0) THEN GOTO 100 # define only once
|
||||
20 n = ADD_HEADING("B")
|
||||
30 PUT(999,1)
|
||||
100 REM
|
||||
|
||||
----------------
|
||||
August 17, 2020
|
||||
----------------
|
||||
PHREEQC: Changes to implicit Nernst Planck calculations for electro-migration.
|
||||
Concentration-oscillations in 3 cells at the column boundary are now dampened,
|
||||
which improves the stability of the calculations.
|
||||
|
||||
----------------
|
||||
August 17, 2020
|
||||
----------------
|
||||
PHREEQC: A new Basic function DEBYE_LENGTH was added to return the
|
||||
value of the Debye length, typically notated kappa^-1. The value is
|
||||
related to the decay of the surface potential with distance from the
|
||||
surface. Theory says that the potential at distance d from the surface
|
||||
is equal to psi0*exp(d/DL), where psi0 is the surface potential and DL is
|
||||
the Debye length. The lengh is inversely related to ionic strength.
|
||||
Example:
|
||||
|
||||
10 DL = DEBYE_LENGTH
|
||||
|
||||
----------------
|
||||
August 11, 2020
|
||||
----------------
|
||||
PHREEQC: SURFACE and EXCHANGE were not updated correctly when related
|
||||
to a mineral and the moles of mineral were changed with EQUILIBRIUM_PHASES,
|
||||
EQUILIBRIUM_PHASES_MODIFY, EQUILIBRIUM_PHASES_RAW, or EQUILIBRIUM_PHASES_MIX.
|
||||
Incorrect updating also occurred when related to a kinetic reaction and
|
||||
the moles of kinetic reaction were changed with KINETICS, KINETICS_MODIFY,
|
||||
KINETICS_RAW, or KINETICS_MIX. Now, the correct proportional relation should
|
||||
be maintained if the moles in EQUILIBRIUM_PHASES or KINETICS are changed.
|
||||
|
||||
An error message will result if, for example, EQUILIBRIUM_PHASES is modified
|
||||
to remove the phase that EXCHANGE is related to.
|
||||
|
||||
----------------
|
||||
July 22, 2020
|
||||
----------------
|
||||
PhreeqcRM: Added new method PhreeqcRM::SetErrorOn(bool tf). This method controls
|
||||
whether error messages are written or not. A value of true will print error
|
||||
messages; false will eliminate error messages. Print control (PhreeqcRM's
|
||||
PHRQ_io::Set_error_on) is set for the PhreeqcRM instance and for each of the
|
||||
IPhreeqc workers (each worker's PHRQ_io::Set_error_on). Messages include
|
||||
PHREEQC "ERROR" messages, and any messages written with PhreeqcRM::ErrorMessage.
|
||||
|
||||
----------------
|
||||
June 7, 2020
|
||||
----------------
|
||||
PhreeqcRM: Modified the OpenMP version to allow retrieval of strings from
|
||||
selected output through the worker IPhreeqc instances. The PhreeqcRM
|
||||
method GetSelectedOutput retrieves only numerical values from selected
|
||||
output. Formerly, selected output was not available through the
|
||||
IPhreeqc worker instances in the case when the output file was written
|
||||
[SetPrintChemistryOn(true)]. Now, complete selected output values (strings
|
||||
and numeric values) are always available through IPhreeqc methods on
|
||||
the workers. String values of selected output are not available in the
|
||||
MPI version.
|
||||
|
||||
----------------
|
||||
May 24, 2020
|
||||
----------------
|
||||
|
||||
PHREEQC: Code was revised to remove temperature and pressure limits for
|
||||
llnl-type databases. Previously, limits of 350 C and 1500 atm were applied to
|
||||
all databases. These limits were removed for databases that define
|
||||
LLNL_AQUEOUS_MODEL_PARAMETERS. It is assumed that for llnl-type databases all
|
||||
temperature and pressure effects are defined by the
|
||||
LLNL_AQUEOUS_MODEL_PARAMETERS data block and the temperature expressions for
|
||||
log10(K)s of the aqueous species and phases. Implicitly, pressure for an
|
||||
llnl-type database is either fixed or a function of temperature.
|
||||
|
||||
In addition, the molar volume of water was set to zero for llnl-type
|
||||
databases. The molar volume of water was calculated as a non-zero value for
|
||||
all databases. Thus, there was a pressure dependence for log10(K) for
|
||||
reactions involving water. For llnl-type databases, all molar volumes should
|
||||
be zero, and all temperature and pressure dependence should be defined
|
||||
through LLNL_AQUEOUS_MODEL_PARAMETERS and log10 Ks.
|
||||
|
||||
PHREEQC: Added extra information for some ERROR messages related to -formula
|
||||
definitions in KINETICS. Fixed some C++ 2011 compiler warnings about casts
|
||||
and initialization of classes.
|
||||
|
||||
Version 3.6.2: January 28, 2020
|
||||
|
||||
----------------
|
||||
January 28, 2020
|
||||
----------------
|
||||
PhreeqcRM: Documenation for Fortran RM_RunString had incorrect order for instances.
|
||||
The order is workers, initial_phreeqc, utilities.
|
||||
|
||||
----------------
|
||||
January 23, 2020
|
||||
----------------
|
||||
|
||||
Updated documentation in phreeqc.chm and online
|
||||
https://water.usgs.gov/water-resources/software/PHREEQC/documentation/phreeqc3-html/phreeqc3.htm
|
||||
|
||||
PHREEQC: Added silicate sorption to Hfo_w from Swedlund, P.J. and Webster, J.G., 1999,
|
||||
Water Research 33, 3413-3422 for Amm.dat, phreeqc.dat, pitzer.dat, and wateq4f.dat.
|
||||
|
||||
PHREEQC: Fixed memory error in TRANSPORT if number of porosities exceeded the number of cells.
|
||||
|
||||
|
||||
Version 3.6.1: January 7, 2020
|
||||
---------------
|
||||
January 2, 2020
|
||||
---------------
|
||||
|
||||
PHREEQC: Fixed bug in TRANSPORT. The function GFW was used in a Basic program
|
||||
on elements that were not found in the database. This led to increasing the
|
||||
count of elements. The original number of elements was used to allocate space
|
||||
for transport, but the incremented number was used to free space, which caused
|
||||
a segmentation fault.
|
||||
|
||||
-----------------
|
||||
November 20, 2019
|
||||
-----------------
|
||||
|
||||
PHREEQC:
|
||||
SURFACE 8 Constant capacitance model
|
||||
Ha_aH 3.70E-06 1500 0.010
|
||||
-ccm 3.196
|
||||
|
||||
-ccm indicates that the surfaces in the surface assemblage use the
|
||||
constant-capacitance model. The single parameter is the
|
||||
capacitance in F/m2 (farad per square meter).
|
||||
|
||||
PHREEQC:
|
||||
Implicit calculation of multicomponent diffusion was extended with 1
|
||||
stagnant layer in the column, and options were added:
|
||||
|
||||
-- When the mixing factor (defined with keyword MIX) is omitted for the
|
||||
boundary solution and the adjacent stagnant cell, the implicit model
|
||||
calculates a mixing factor for the boundary stagnant cell, multiplying
|
||||
the mixing factor for the mobile cell (this is cell 1 or cell 'cells')
|
||||
with the ratio of the kgs of water in the stagnant cell and the mobile
|
||||
cell, see e.g. Fig. 2 of Appelo et al., 2010, GCA 74, p. 1205. Diffusion
|
||||
into the stagnant cell can be omitted, defining a mixing factor of 0. For
|
||||
example for a column with 'cells' = 4, stagnant cell = 6, boundary
|
||||
solution 0: MIX 0; 6 0.
|
||||
|
||||
-- Thermal diffusion with the stagnant cells will be calculated when
|
||||
temperatures differ by more than 0.1 oC. Multicomponent diffusion
|
||||
coefficients decrease with the viscosity of the solution, markedly
|
||||
affecting the results. File ex12b.phr in c:\phreeqc\exmpls compares
|
||||
traditional and multicomponent diffusive transport of heat and solutes
|
||||
with temperatures changing from 0 to 25 oC.
|
||||
|
||||
TRANSPORT
|
||||
-implicit false/true 1 -30
|
||||
|
||||
Added an option to define the minimal log10(molality) of a species for
|
||||
inclusion in multicomponent diffusion. The definition is done with option
|
||||
-implicit false/true 1 -30 under keyword TRANSPORT, where 1 and -30 are
|
||||
the default max_mixf and default minimal log10(molality) (= min_dif_LM),
|
||||
respectively. The value for min_dif_LM could be as large as -12.
|
||||
|
||||
PHREEQC:
|
||||
Removed the limit that transported moles had to be > 1e-15 in
|
||||
multicomponent diffusion.
|
||||
|
||||
PHREEQC:
|
||||
Bug fix where calculation of diffusion through the Donnan layer could
|
||||
be bypassed.
|
||||
|
||||
PHREEQC:
|
||||
TRANSPORT
|
||||
-same model 2-5 8-11
|
||||
|
||||
Added an option to use the chemical model structure of the previous
|
||||
calculation for specific cells with option -same_model under keyword
|
||||
TRANSPORT. For example, -same_model 2-5 8-11 will use for cells 2-5 the
|
||||
model defined for cell 1, and for cells 8-11 the model defined for cell
|
||||
7. For cells 0 and 1, and 6 and 7, the model is set-up with the default
|
||||
'check_same_model' in prep.cpp.
|
||||
|
||||
PHREEQC:
|
||||
Corrected memory leaks in implicit calculations of diffusive transport.
|
||||
|
||||
-----------------
|
||||
October 31, 2019
|
||||
-----------------
|
||||
|
||||
PhreeqcI: Fixed bug in TRANSPORT that caused lengths and dispersivities
|
||||
to be incorrect when editing through the TRANSPORT dialog.
|
||||
|
||||
-----------------
|
||||
May 31, 2019
|
||||
-----------------
|
||||
|
||||
PHREEQC: A new option for TRANSPORT invokes an implicit method for
|
||||
multicomponent diffusion-only systems. In multicomponent diffusion,
|
||||
each aqueous species diffuses according to its individual diffusion
|
||||
coefficient. The new method allows greater time steps and thus speeds
|
||||
the overall calculation. There is one parameter for the implicit
|
||||
method, which is the maximum mixing factor (max_mixf) that is allowed,
|
||||
max_mixf = D * delta_t / delta_x^2. The default value of max_mixf = 1,
|
||||
but it can be increased often to > 4 (depending on the required
|
||||
accuracy and the chemistry of the system), with possible speedups of
|
||||
about an order of magnitude relative to the default method. If max_mixf
|
||||
is too large, calculations may not converge. With implicit true,
|
||||
electro-migration calculations are more stable and usually (possibly)
|
||||
avoid disturbing warnings of 'negative moles'. The implicit
|
||||
calculations have been implemented for a regular (equally spaced)
|
||||
column, not for stagnant cells, and not for interlayer diffusion.
|
||||
|
||||
TRANSPORT
|
||||
-implicit true 2.0
|
||||
|
||||
The activity-coefficient effect for multicomponent diffusion was
|
||||
modified, previous versions could give an erroneously large correction.
|
||||
|
||||
The column boundary cells 0 and count_cells + 1 are now
|
||||
print-/punched by default when the boundary conditions are not
|
||||
'closed'.
|
||||
|
||||
-----------------
|
||||
May 7, 2019
|
||||
-----------------
|
||||
|
||||
PHREEQC: Added Alkalinity to iso.dat. Added error message if Alkalinity is
|
||||
missing for inverse modeling.
|
||||
|
||||
-----------------
|
||||
February 4, 2019
|
||||
-----------------
|
||||
|
||||
PHREEQC: Fixed bug in MIX_GAS_PHASE. Formula for mixing pressures was incorrect.
|
||||
|
||||
-----------------
|
||||
February 4, 2019
|
||||
-----------------
|
||||
PHREEQC: A series of new keyword data blocks are available to mix reactants. Input
|
||||
is parallel to the input for the keyword MIX, which is a series of user number and
|
||||
fraction pairs. Mixtures can be formed of solutions, exchangers, equilibrium_phases,
|
||||
gas phases, kinetic reactions, solid solutions, and surfaces. Synonyms of keywords
|
||||
are in parentheses.
|
||||
|
||||
SOLUTION_MIX (MIX_SOLUTION)
|
||||
EXCHANGE_MIX (MIX_EXCHANGE)
|
||||
EQUILIBRIUM_PHASES_MIX (MIX_EQUILIBRIUM_PHASES, EQUILIBRIUM_PHASE_MIX, MIX_EQUILIBRIUM_PHASE)
|
||||
GAS_PHASE_MIX (MIX_GAS_PHASE)
|
||||
KINETICS_MIX (MIX_KINETICS)
|
||||
SOLID_SOLUTIONS_MIX (MIX_SOLID_SOLUTIONS, SOLID_SOLUTIONS_MIX, MIX_SOLID_SOLUTION)
|
||||
SURFACE_MIX (MIX_SURFACE)
|
||||
|
||||
These _MIX keywords do not invoke any type of speciation or reaction calculation
|
||||
and mostly involve a summation of moles of the various reactants. Thus, MIX differs
|
||||
from SOLUTION_MIX in that MIX produces a reaction calculation and a distribution of
|
||||
species, whereas SOLUTION_MIX does not. The final events of a simulation occur in the
|
||||
order of RUN_CELLS, _MIX, COPY, DUMP, and DELETE.
|
||||
|
||||
Here is an example of SOLUTION_MIX, which creates a mixture of previously defined
|
||||
solutions:
|
||||
|
||||
SOLUTION_MIX 2-4 # new solutions 2, 3 and 4:
|
||||
1 0.5 # solution number, fraction
|
||||
4 1.5 # solution number, fraction
|
||||
6 0.3 # etc.
|
||||
|
||||
-----------------
|
||||
January 31, 2019
|
||||
-----------------
|
||||
|
||||
PHREEQC: Revised numerical method for solid solutions to respond better to
|
||||
KNOBS -step and -pe_step convergence parameters.
|
||||
|
||||
-----------------
|
||||
January 28, 2019
|
||||
-----------------
|
||||
|
||||
PHREEQC: Bug fix of incorrect mass added in solid solutions with a component
|
||||
containing an element not present initially, but added with
|
||||
INCREMENTAL_REACTIONS.
|
||||
|
||||
PHREEQC: Enabled active_fraction factors for EXCHANGE_SPECIES in Pitzer activity
|
||||
models, and generally improved the convergence of exchange calculations with
|
||||
active_fraction factors.
|
||||
|
||||
Active_fraction factors are useful for modeling non-ideal ion exchange, see
|
||||
https://hydrochemistry.eu/exmpls/a_f.html for an example of active
|
||||
fraction model for varying exchange selectivity.
|
||||
|
||||
The aquia example https://hydrochemistry.eu/exmpls/aquia.html </A></I> now runs 3
|
||||
times faster.
|
||||
|
||||
-----------------
|
||||
November 6, 2018
|
||||
-----------------
|
||||
|
||||
PHREEQC: The Basic function SURF returned the incorrect value under some conditions
|
||||
when surface species used -mole_balance definition.
|
||||
|
||||
-----------------
|
||||
November 4, 2018
|
||||
-----------------
|
||||
|
||||
PHREEQC: Fixed potential integer overflow of calculated number of mixes
|
||||
for a diffusion calculation. Now gives an error message.
|
||||
|
||||
-----------------
|
||||
October 18, 2018
|
||||
-----------------
|
||||
|
||||
PHREEQC: Fixed bug with diffusion calculation if porosity was changed.
|
||||
|
||||
-----------------
|
||||
August 22, 2018
|
||||
-----------------
|
||||
|
||||
PHREEQC: Completed an "operator =" method for the C++ class Phreeqc. In
|
||||
C++ programming, it is now possible to set new_phreeqc = old_phreeqc,
|
||||
where all definitions and variables of old_phreeqc are copied to the
|
||||
new_phreeqc instance.
|
||||
|
||||
-----------------
|
||||
August 22, 2018
|
||||
-----------------
|
||||
|
||||
PHREEQC: Increased the number of iterations (100000) allowed for the solver in
|
||||
INVERSE_MODELING calculations. Should rarely need this many iterations.
|
||||
|
||||
-----------------
|
||||
July 17, 2018
|
||||
-----------------
|
||||
|
||||
PHREEQC: Fixed bug where an element name like "1W" in SOLUTION or SOLUTION_SPREAD
|
||||
was interpreted as an isotope, but caused a NULL pointer if the ISOTOPE definitions
|
||||
did not exist.
|
||||
|
||||
-----------------
|
||||
July 8, 2018
|
||||
-----------------
|
||||
|
||||
PHREEQC: Added option -ddl to SURFACE. Sets surface type to
|
||||
diffuse double layer, which is the default if -no_edl and -cd_music
|
||||
are not defined.
|
||||
|
||||
-----------------
|
||||
June 27, 2018
|
||||
-----------------
|
||||
|
||||
PhreeqcRM: Added methods to provide lists of exchange species, surface species,
|
||||
reactants, and relevant minerals and gases defined in the reaction module. The lists
|
||||
are derived from the SOLUTION, EXCHANGE, SURFACE, EQUILIBRIUM_PHASES, GAS_PHASES,
|
||||
and KINETICS definitions in the "initial phreeqc" IPhreeqc object.
|
||||
See documentation of PhreeqcRM in download distributions.
|
||||
|
||||
-----------
|
||||
C++ methods
|
||||
-----------
|
||||
|
||||
EXCHANGE
|
||||
--------
|
||||
Number of exchange species
|
||||
int GetExchangeSpeciesCount(void)
|
||||
Names of all exchange species (for example, NaX)
|
||||
const std::vector<std::string> & GetExchangeSpeciesNames(void)
|
||||
Name of exchanger in exchange species (for example, X)
|
||||
const std::vector<std::string> & GetExchangeNames(void)
|
||||
|
||||
Surface
|
||||
-------
|
||||
Number of surface species
|
||||
int GetSurfaceSpeciesCount(void)
|
||||
Names of all surface species (for example Hfo_wOH)
|
||||
const std::vector<std::string> & GetSurfaceSpeciesNames(void)
|
||||
Surface type for surface species (for example Hfo_w)
|
||||
const std::vector<std::string> & GetSurfaceTypes(void)
|
||||
Surface name for surface species (for example Hfo)
|
||||
const std::vector<std::string> & GetSurfaceNames(void)
|
||||
|
||||
Equilibrium phases
|
||||
------------------
|
||||
Number of equilibrium phases
|
||||
int GetEquilibriumPhasesCount(void)
|
||||
Names of equilibrium phases; suitable for definitions of -equilibrium_phases
|
||||
in SELECTED_OUTPUT
|
||||
const std::vector<std::string> & GetEquilibriumPhases(void)
|
||||
|
||||
Gas phase components
|
||||
--------------------
|
||||
Number of gas phase components
|
||||
int GetGasComponentsCount(void)
|
||||
Names of gas phase components; suitable for definitions of -gas
|
||||
in SELECTED_OUTPUT
|
||||
const std::vector<std::string> & GetGasComponents(void)
|
||||
|
||||
Kinetics
|
||||
--------
|
||||
Number of kinetic reactions
|
||||
int GetKineticReactionsCount(void)
|
||||
Names of kinetic reactions; suitable for definitions of -kinetics
|
||||
in SELECTED_OUTPUT
|
||||
const std::vector<std::string> & GetKineticReactions(void)
|
||||
|
||||
Solid solutions
|
||||
---------------
|
||||
Number of solid solution components
|
||||
int GetSolidSolutionComponentsCount(void)
|
||||
Names of solid solution components; suitable for definitions of
|
||||
-solid_solution in SELECTED_OUTPUT
|
||||
const std::vector<std::string> & GetSolidSolutionComponents(void)
|
||||
Solid solution name containing the solid solution component
|
||||
const std::vector<std::string> & GetSolidSolutionNames(void)
|
||||
|
||||
Saturation index phases
|
||||
-----------------------
|
||||
Number of phases appropriate for the elements defined in the reaction module
|
||||
int GetSICount(void)
|
||||
Names of phases in the reaction module; suitable for definitions of
|
||||
-si in SELECTED_OUTPUT
|
||||
const std::vector<std::string> & GetSINames(void)
|
||||
|
||||
---------------
|
||||
Fortran methods
|
||||
---------------
|
||||
|
||||
Exchange
|
||||
--------
|
||||
Number of exchange species
|
||||
integer function RM_GetExchangeSpeciesCount(id)
|
||||
Name of exchange species (for example, NaX)
|
||||
integer function RM_GetExchangeSpeciesName(id, i, line)
|
||||
Name of exchanger in exchange species (for example, X)
|
||||
integer function RM_GetExchangeName(id, i, line1)
|
||||
|
||||
Surface
|
||||
-------
|
||||
Number of surface species
|
||||
integer function RM_GetSurfaceSpeciesCount(id)
|
||||
Name of all surface species (for example Hfo_wOH)
|
||||
integer function RM_GetSurfaceSpeciesName(id, i, line)
|
||||
Surface type for surface species (for example Hfo_w)
|
||||
integer function RM_GetSurfaceType(id, i, line1)
|
||||
Surface name for surface species (for example Hfo)
|
||||
integer function RM_GetSurfaceName(id, i, line2)
|
||||
|
||||
Equilibrium phases
|
||||
------------------
|
||||
Number of equilibrium phases
|
||||
integer function RM_GetEquilibriumPhasesCount(id)
|
||||
Name of equilibrium phase; suitable for definitions of -equilibrium_phases
|
||||
in SELECTED_OUTPUT
|
||||
integer function RM_GetEquilibriumPhasesName(id, i, line)
|
||||
|
||||
Gas phase components
|
||||
--------------------
|
||||
Number of gas phase components
|
||||
integer function RM_GetGasComponentsCount(id)
|
||||
Name of gas phase component; suitable for definitions of -gas
|
||||
in SELECTED_OUTPUT
|
||||
integer function RM_GetGasComponentsName(id, i, line)
|
||||
|
||||
Kinetics
|
||||
--------
|
||||
Number of kinetic reactions
|
||||
integer function RM_GetKineticReactionsCount(id)
|
||||
Name of kinetic reaction; suitable for definitions of -kinetics
|
||||
in SELECTED_OUTPUT
|
||||
integer function RM_GetKineticReactionsName(id, i, line)
|
||||
|
||||
Solid solutions
|
||||
---------------
|
||||
Number of solid solution components
|
||||
integer function RM_GetSolidSolutionComponentsCount(id)
|
||||
Name of solid solution component; suitable for definitions of
|
||||
-solid_solution in SELECTED_OUTPUT
|
||||
integer function RM_GetSolidSolutionComponentsName(id, i, line)
|
||||
Solid solution name containing the solid solution component
|
||||
integer function RM_GetSolidSolutionName(id, i, line1)
|
||||
|
||||
Saturation index phases
|
||||
-----------------------
|
||||
Number of phases appropriate for the elements defined in the reaction module
|
||||
integer function RM_GetSICount(id)
|
||||
Name of phase in the reaction module; suitable for definitions of
|
||||
-si in SELECTED_OUTPUT
|
||||
integer function RM_GetSIName(id, i, line)
|
||||
|
||||
---------------
|
||||
C methods
|
||||
---------------
|
||||
|
||||
Exchange
|
||||
--------
|
||||
Number of exchange species
|
||||
int RM_GetExchangeSpeciesCount(id)
|
||||
Name of exchange species (for example, NaX)
|
||||
IRM_RESULT RM_GetExchangeSpeciesName(id, i, line1, length)
|
||||
Name of exchanger in exchange species (for example, X)
|
||||
IRM_RESULT RM_GetExchangeName(id, i, line1, length)
|
||||
|
||||
Surface
|
||||
-------
|
||||
Number of surface species
|
||||
int RM_GetSurfaceSpeciesCount(id)
|
||||
Name of all surface species (for example Hfo_wOH)
|
||||
IRM_RESULT RM_GetSurfaceSpeciesName(id, i, line, length)
|
||||
Surface type for surface species (for example Hfo_w)
|
||||
IRM_RESULT RM_GetSurfaceType(id, i, line1, length)
|
||||
Surface name for surface species (for example Hfo)
|
||||
IRM_RESULT RM_GetSurfaceName(id, i, line2, length)
|
||||
|
||||
Equilibrium phases
|
||||
------------------
|
||||
Number of equilibrium phases
|
||||
int RM_GetEquilibriumPhasesCount(id)
|
||||
Name of equilibrium phase; suitable for definitions of -equilibrium_phases
|
||||
in SELECTED_OUTPUT
|
||||
IRM_RESULT RM_GetEquilibriumPhasesName(id, i, line, length)
|
||||
|
||||
Gas phase components
|
||||
--------------------
|
||||
Number of gas phase components
|
||||
int RM_GetGasComponentsCount(id)
|
||||
Name of gas phase component; suitable for definitions of -gas
|
||||
in SELECTED_OUTPUT
|
||||
IRM_RESULT RM_GetGasComponentsName(id, i, line, length)
|
||||
|
||||
Kinetics
|
||||
--------
|
||||
Number of kinetic reactions
|
||||
int RM_GetKineticReactionsCount(id)
|
||||
Name of kinetic reaction; suitable for definitions of -kinetics
|
||||
in SELECTED_OUTPUT
|
||||
IRM_RESULT RM_GetKineticReactionsName(id, i, line, length)
|
||||
|
||||
Solid solutions
|
||||
---------------
|
||||
Number of solid solution components
|
||||
int RM_GetSolidSolutionComponentsCount(id)
|
||||
Name of solid solution component; suitable for definitions of
|
||||
-solid_solution in SELECTED_OUTPUT
|
||||
IRM_RESULT RM_GetSolidSolutionComponentsName(id, i, line, length)
|
||||
Solid solution name containing the solid solution component
|
||||
IRM_RESULT RM_GetSolidSolutionName(id, i, line1, length)
|
||||
|
||||
Saturation index phases
|
||||
-----------------------
|
||||
Number of phases appropriate for the elements defined in the reaction module
|
||||
int RM_GetSICount(id)
|
||||
Name of phase in the reaction module; suitable for definitions of
|
||||
-si in SELECTED_OUTPUT
|
||||
IRM_RESULT RM_GetSIName(id, i, line, length)
|
||||
|
||||
-----------------
|
||||
June 24, 2018
|
||||
-----------------
|
||||
PHREEQC:
|
||||
Made the solid solution calculation with the Pitzer-model similar to the numerical
|
||||
derivatives used in ion-association calculations.
|
||||
|
||||
Bug-fix for porosities, which could be set incorrectly when porosities were not
|
||||
defined in TRANSPORT simulations with more cells than before.
|
||||
|
||||
Modified the diffusion properties for (possible) boundary cells in stagnant
|
||||
calculations with enhanced transport through a Donnan layer. In version 3.4.2,
|
||||
the harmonic mean of all the diffusional properties was introduced for all the
|
||||
stagnant cells. However, many models use cell 3 and cell [2 + stagnant cells]
|
||||
as outer, well-mixed reservoir solutions, and diffusion is then determined by
|
||||
the properties of the boundary cells in the column (similar to the regular column,
|
||||
where cells 0 and [cells + 1] are well-mixed). If cells 3 and [2 + stagnant cells]
|
||||
are without a surface with a Donnan layer, they are taken as well-mixed now.
|
||||
|
||||
Thus:
|
||||
--cell 3 without donnan layer, cell 4 with a donnan layer: diffusion is determined
|
||||
by the properties of cell 4.
|
||||
|
||||
--cell 3 without donnan layer, cell 4 without a donnan layer: diffusion is determined
|
||||
by the harmonic mean of the properties of cells 3 & 4.
|
||||
|
||||
PHREEQC's choice can be manipulated, adding a surface with a very small number of sites
|
||||
and a tiny Donnan layer in cell 3 and/or the cells it diffuses into, and similar
|
||||
for cell [2 + stagnant cells]. See example opa_col3.phr (http://www.hydrohemistry.eu).
|
||||
|
||||
A Donnan layer on SURFACEs can now be calculated with the Pitzer database.
|
||||
|
||||
Bug-fixes for option -numerical_derivatives in KNOBS, setting it true may
|
||||
improve convergence of donnan layer calculations
|
||||
(for example, try it in http://www.hydrochemistry.eu/exmpls/membrane.phr).
|
||||
Overall iterations (this is, all the calls to CLI in a reaction step) are
|
||||
printed in the output file if different from the iterations in the final set.
|
||||
It can be USER_PRINTED/PUNCHED with the variable 'iterations'.
|
||||
|
||||
Streamlined the output of -debug_prep in KNOBS. Added options
|
||||
-debug_mass_balance (total moles of elements), and -debug_mass_action
|
||||
(species data: log_k, dz, reaction stoichiometry).
|
||||
|
||||
The numbers in the matrix for CLI can be inspected in
|
||||
my_array[row * (count_unknowns + 1) + col].
|
||||
|
||||
-----------------
|
||||
May 1, 2018
|
||||
-----------------
|
||||
PhreeqcRM: Added new methods to retrieve log10 activity coefficients
|
||||
of aqueous species.
|
||||
|
||||
C++ method:
|
||||
IRM_RESULT GetSpeciesLog10Gammas (std::vector< double > &species_log10gammas)
|
||||
|
||||
Fortran method:
|
||||
integer function RM_GetSpeciesLog10Gammas(integer, intent(in) id,
|
||||
double precision, dimension(:,:), intent(out) species_log10gammas)
|
||||
|
||||
C method:
|
||||
IRM_RESULT RM_GetSpeciesLog10Gammas(int id, double * species_log10gammas)
|
||||
|
||||
See documentation of PhreeqcRM in download distributions.
|
||||
|
||||
-----------------
|
||||
April 28, 2018
|
||||
-----------------
|
||||
PHREEQC: Fixed bugs and inconsistencies (between RK and CVODE) when using
|
||||
REACTION and KINETICS simultaneously.
|
||||
|
||||
-----------------
|
||||
April 28, 2018
|
||||
-----------------
|
||||
DATABASE: Updated to latest version of core10.dat by Marc Neveu, which fixed
|
||||
a couple errors in the database.
|
||||
|
||||
-----------------
|
||||
March 9, 2018
|
||||
-----------------
|
||||
|
||||
Loading…
x
Reference in New Issue
Block a user