From 509824754503cb169642ae092126bfcf9a249c78 Mon Sep 17 00:00:00 2001 From: Darth Vader Date: Tue, 7 Jan 2025 20:09:48 +0000 Subject: [PATCH] Squashed 'src/phast/PhreeqcRM/' changes from a731364d..6970571d 6970571d Merge commit '4bd1e7f1be8c85a7c406323f927bfbb71b9a659e' 4bd1e7f1 Squashed 'src/' changes from 6ad69f0b..3e1a6641 8e4edc33 Merge commit 'c54aa7ee33cf26415daf8e19f36e3b531d864b76' c54aa7ee Squashed 'database/' changes from bf60c1ca..4e898381 git-subtree-dir: src/phast/PhreeqcRM git-subtree-split: 6970571d40dccb4ff288956097f276e06c545d16 --- database/Amm.dat | 2 +- database/Kinec.v2.dat | 2 +- database/Kinec_v3.dat | 2 +- database/Tipping_Hurley.dat | 1 - database/phreeqc.dat | 6 +++--- database/phreeqc_rates.dat | 2 +- database/pitzer.dat | 2 +- .../IPhreeqc/phreeqcpp/mainsubs.cpp | 12 +++++++++--- .../IPhreeqc/phreeqcpp/transport.cpp | 18 +++++++++++------- 9 files changed, 28 insertions(+), 19 deletions(-) diff --git a/database/Amm.dat b/database/Amm.dat index d38840e9..c095a395 100644 --- a/database/Amm.dat +++ b/database/Amm.dat @@ -1,4 +1,4 @@ -# PHREEQC.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on: +# Amm.dat for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on: # diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS. # Details are given at the end of this file. diff --git a/database/Kinec.v2.dat b/database/Kinec.v2.dat index e4c1339b..e3cb6865 100644 --- a/database/Kinec.v2.dat +++ b/database/Kinec.v2.dat @@ -1,4 +1,4 @@ -# KINEC.v2.dat - last edited April 18, 2024 by MA and EHO. +# Kinec.v2.dat - last edited April 18, 2024 by MA and EHO. # # This database contains the parameters for calculating mineral dissolution rates for primary and secondary silicate minerals using the equations and parameters reported by Hermanska et al. (2022, 2023), # and dissolution rates for other non)-silicate mineral systems using the equations and parameters reported by Oelkers and Addassi (2024, in preparation). diff --git a/database/Kinec_v3.dat b/database/Kinec_v3.dat index fd613fd7..8a753756 100644 --- a/database/Kinec_v3.dat +++ b/database/Kinec_v3.dat @@ -1,4 +1,4 @@ -# KINEC_v3.dat - last edited July 23, 2024 by MA and EHO. +# Kinec_v3.dat - last edited July 23, 2024 by MA and EHO. # # This database contains the parameters for calculating mineral dissolution rates for primary and secondary silicate minerals using the equations and parameters reported by Hermanska et al. (2022, 2023), # and dissolution rates for other mineral systems using the equations and parameters reported by Oelkers and addassi (2024*). diff --git a/database/Tipping_Hurley.dat b/database/Tipping_Hurley.dat index 471fe128..ea61af2b 100644 --- a/database/Tipping_Hurley.dat +++ b/database/Tipping_Hurley.dat @@ -2,7 +2,6 @@ # Created 17 May 2024 14:30:44 # c:\3rdParty\lsp\lsp.exe -f2 -k="asis" -ts "Tipping_Hurley.dat" -# $Id: wateq4f.dat 6895 2012-08-21 18:10:05Z dlpark $ # Revised arsenic data from Archer and Nordstrom (2002) SOLUTION_MASTER_SPECIES diff --git a/database/phreeqc.dat b/database/phreeqc.dat index 01cdbe3c..d89cef0d 100644 --- a/database/phreeqc.dat +++ b/database/phreeqc.dat @@ -1,8 +1,8 @@ -# File 1 = C:\GitPrograms\phreeqc3-1\database\Amm.dat, 22/05/2024 19:38, 1948 lines, 55817 bytes, md5=78b3659799b73ddca128328b6ee7533b +# File 1 = C:\GitPrograms\phreeqc3-1\database\phreeqc.dat, 22/05/2024 19:38, 1948 lines, 55817 bytes, md5=78b3659799b73ddca128328b6ee7533b # Created 22 May 2024 19:55:37 -# C:\3rdParty\lsp\lsp.exe -f2 -k=asis -ts Amm.dat +# C:\3rdParty\lsp\lsp.exe -f2 -k=asis -ts phreeqc.dat -# PHREEQC.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on: +# phreeqc.dat for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on: # diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS. # Details are given at the end of this file. diff --git a/database/phreeqc_rates.dat b/database/phreeqc_rates.dat index 2c777a45..2721908d 100644 --- a/database/phreeqc_rates.dat +++ b/database/phreeqc_rates.dat @@ -1,4 +1,4 @@ -# PHREEQC.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Augmented with kinetic rates for minerals from compilations. Based on: +# phreeqc_rates.dat for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Augmented with kinetic rates for minerals from compilations. Based on: # diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS. # Details are given at the end of this file. diff --git a/database/pitzer.dat b/database/pitzer.dat index eb1c87f2..d18b8023 100644 --- a/database/pitzer.dat +++ b/database/pitzer.dat @@ -1,4 +1,4 @@ -# Pitzer.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution, using +# pitzer.dat for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution, using # diffusion coefficients of species, molal volumina of aqueous species and minerals, and critical temperatures and pressures of gases used in Peng-Robinson's EOS. # Details are given at the end of this file. diff --git a/src/IPhreeqcPhast/IPhreeqc/phreeqcpp/mainsubs.cpp b/src/IPhreeqcPhast/IPhreeqc/phreeqcpp/mainsubs.cpp index ba317af0..11ee782d 100644 --- a/src/IPhreeqcPhast/IPhreeqc/phreeqcpp/mainsubs.cpp +++ b/src/IPhreeqcPhast/IPhreeqc/phreeqcpp/mainsubs.cpp @@ -681,9 +681,15 @@ initial_gas_phases(int print) if (pr.user_print) print_user_print(); if (PR /*&& use.Get_gas_phase_ptr()->total_p > 1.0*/) - warning_msg("While initializing gas phase composition by equilibrating:\n" - " Found definitions of gas` critical temperature and pressure.\n" - " Going to use Peng-Robinson in subsequent calculations.\n"); + { + std::ostringstream msg; + msg << "\nWhile initializing gas phase composition by equilibrating:\n"; + msg << " Found definitions of gas critical temperature and pressure.\n"; + msg << " Going to use Peng-Robinson in subsequent calculations.\n"; + screen_msg(msg.str().c_str()); + output_msg(msg.str().c_str()); + log_msg(msg.str().c_str()); + } xgas_save(n_user); punch_all(); /* free_model_allocs(); */ diff --git a/src/IPhreeqcPhast/IPhreeqc/phreeqcpp/transport.cpp b/src/IPhreeqcPhast/IPhreeqc/phreeqcpp/transport.cpp index 7bde99d4..f7ee9b4e 100644 --- a/src/IPhreeqcPhast/IPhreeqc/phreeqcpp/transport.cpp +++ b/src/IPhreeqcPhast/IPhreeqc/phreeqcpp/transport.cpp @@ -508,13 +508,17 @@ transport(void) /* * Now transport */ - if (implicit) - snprintf(token, sizeof(token), "\nCalculating implicit transport: %d (mobile) cells, %d shifts, %d mixruns, max. mixf = %g.\n\n", - count_cells, count_shifts - transport_start + 1, nmix, max_mixf); - else - snprintf(token, sizeof(token), "\nCalculating transport: %d (mobile) cells, %d shifts, %d mixruns...\n\n", - count_cells, count_shifts - transport_start + 1, nmix); - warning_msg(token); + { + if (implicit) + snprintf(token, sizeof(token), "\nCalculating implicit transport: %d (mobile) cells, %d shifts, %d mixruns, max. mixf = %g.\n\n", + count_cells, count_shifts - transport_start + 1, nmix, max_mixf); + else + snprintf(token, sizeof(token), "\nCalculating transport: %d (mobile) cells, %d shifts, %d mixruns...\n\n", + count_cells, count_shifts - transport_start + 1, nmix); + screen_msg(token); + output_msg(token); + log_msg(token); + } max_iter = 0; for (transport_step = transport_start; transport_step <= count_shifts; transport_step++)