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https://git.gfz-potsdam.de/naaice/iphreeqc.git
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Tony's latest changes.
New test case SC_Ohm, added to Makefile. git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/branches/concrete@10983 1feff8c3-07ed-0310-ac33-dd36852eb9cd
This commit is contained in:
David L Parkhurst
parent
d5e7aa0ab3
commit
d2dba8c291
@ -1408,6 +1408,7 @@ protected:
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int multi_Dflag; /* signals calc'n of multicomponent diffusion */
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int interlayer_Dflag; /* multicomponent diffusion and diffusion through interlayer porosity */
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LDBLE default_Dw; /* default species diffusion coefficient in water at 25oC, m2/s */
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int correct_Dw; /* if true, Dw is adapted in calc_SC */
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LDBLE multi_Dpor; /* uniform porosity of free porewater in solid medium */
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LDBLE interlayer_Dpor; /* uniform porosity of interlayer space of montmorillonite in solid medium */
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LDBLE multi_Dpor_lim; /* limiting free porewater porosity where transport stops */
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105
readtr.cpp
105
readtr.cpp
@ -21,7 +21,7 @@ int Phreeqc::
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read_transport(void)
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/* ---------------------------------------------------------------------- */
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{
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/*
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/*
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* Reads advection and column information
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*
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* Arguments:
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@ -96,7 +96,7 @@ read_transport(void)
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int count_opt_list = 44;
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strcpy(file_name, "phreeqc.dmp");
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/*
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/*
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* Initialize
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*/
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simul_tr++;
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@ -111,7 +111,7 @@ read_transport(void)
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old_cells = count_cells;
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count_length = count_disp = count_punch = count_print = count_por = 0;
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length = (LDBLE *) PHRQ_malloc(sizeof(LDBLE));
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length = (LDBLE *)PHRQ_malloc(sizeof(LDBLE));
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if (length == NULL)
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malloc_error();
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@ -127,23 +127,23 @@ read_transport(void)
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if (punch_temp == NULL)
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malloc_error();
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print_temp = (int *) PHRQ_malloc(sizeof(int));
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print_temp = (int *)PHRQ_malloc(sizeof(int));
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if (print_temp == NULL)
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malloc_error();
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count_length_alloc = count_disp_alloc = count_por_alloc = 1;
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transport_start = 1;
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/*
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/*
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* Read transport number (not currently used)
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*/
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ptr = line;
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read_number_description(ptr, &n_user, &n_user_end, &description);
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description = (char *) free_check_null(description);
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/*
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description = (char *)free_check_null(description);
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/*
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* Set use data to last read
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*/
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use.Set_trans_in(true);
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/*
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/*
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* Read lines
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*/
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opt_save = OPTION_DEFAULT;
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@ -519,6 +519,7 @@ read_transport(void)
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multi_Dpor = 0.3;
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multi_Dpor_lim = 0.0;
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multi_Dn = 1.0;
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correct_Dw = 0;
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if (copy_token(token, &next_char, &l) == EMPTY)
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break;
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else
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@ -574,6 +575,23 @@ read_transport(void)
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break;
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}
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}
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if (copy_token(token, &next_char, &l) == EMPTY)
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break;
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else
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{
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str_tolower(token);
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if (strstr(token, "f") == token)
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correct_Dw = 0;
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else if (strstr(token, "t") == token)
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correct_Dw = 1;
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else
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{
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input_error++;
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error_msg
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("Expected 'true' or 'false' for correcting Dw's as in Specific Conductance.",
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CONTINUE);
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}
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}
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opt_save = OPTION_DEFAULT;
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break;
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case 41: /* interlayer diffusion */
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@ -601,7 +619,7 @@ read_transport(void)
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if (sscanf(token, SCANFORMAT, &interlayer_Dpor) != 1)
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{
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input_error++;
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error_string = sformatf( "Expected interlayer porosity.");
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error_string = sformatf("Expected interlayer porosity.");
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error_msg(error_string, CONTINUE);
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break;
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}
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@ -651,7 +669,7 @@ read_transport(void)
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if (return_value == EOF || return_value == KEYWORD)
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break;
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}
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/*
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/*
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* Determine number of cells
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*/
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max_cells = count_cells;
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@ -685,7 +703,7 @@ read_transport(void)
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// warning_msg(token);
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//}
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}
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/*
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/*
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* Allocate space for cell_data
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*/
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int all_cells_now = max_cells * (1 + stag_data->count_stag) + 2;
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@ -710,7 +728,7 @@ read_transport(void)
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all_cells = all_cells_now;
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}
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/*
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/*
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* Fill in data for lengths
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*/
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if (count_length == 0)
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@ -749,7 +767,7 @@ read_transport(void)
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}
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cell_data[max_cells + 1].mid_cell_x =
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cell_data[max_cells].mid_cell_x + cell_data[max_cells].length / 2;
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/*
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/*
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* Fill in data for dispersivities
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*/
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if (count_disp == 0)
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@ -777,7 +795,7 @@ read_transport(void)
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cell_data[i + 1].disp = disp[count_disp - 1];
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}
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}
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/*
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/*
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* Fill in data for porosities
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*/
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if (count_por == 0)
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@ -793,7 +811,6 @@ read_transport(void)
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"No porosities were read; used the minimal value %8.2e from -multi_D.", multi_Dpor);
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warning_msg(error_string);
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for (i = old_cells + 1; i < all_cells; i++)
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//for (i = old_cells; i < all_cells; i++)
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cell_data[i].por = multi_Dpor;
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}
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}
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@ -838,7 +855,7 @@ read_transport(void)
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cell_data[i].por_il = interlayer_Dpor;
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}
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count_cells = max_cells;
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/*
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/*
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* Account for stagnant cells
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*/
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if (stag_data->count_stag > 0)
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@ -851,7 +868,7 @@ read_transport(void)
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cell_data[i].mid_cell_x;
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}
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}
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/*
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/*
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* Fill in data for punch
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*/
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if (count_punch != 0)
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@ -874,7 +891,7 @@ read_transport(void)
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else if (simul_tr == 1)
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for (i = 1; i < all_cells; i++)
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cell_data[i].punch = TRUE;
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/*
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/*
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* Fill in data for print
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*/
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if (count_print != 0)
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@ -899,7 +916,7 @@ read_transport(void)
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cell_data[i].print = TRUE;
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//#define OLD_POROSITY
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#if defined(OLD_POROSITY)
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/*
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/*
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* Fill in porosities
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*/
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if (interlayer_Dflag && !multi_Dflag)
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@ -950,7 +967,7 @@ read_transport(void)
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error_msg(error_string, CONTINUE);
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}
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}
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/*
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/*
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* Check boundary conditions
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*/
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if ((ishift != 0) && ((bcon_first == 2) || (bcon_last == 2)))
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@ -962,7 +979,7 @@ read_transport(void)
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if (bcon_last == 2)
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bcon_last = 3;
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}
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/*
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/*
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* Retain data from previous run
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*/
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if (simul_tr > 1)
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@ -970,7 +987,7 @@ read_transport(void)
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if ((count_length == 0) && (count_disp == 0) && (count_por == 0))
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dup_print("Column data retained from former run", TRUE);
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}
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/*
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/*
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* Check heat_diffc
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*/
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if (heat_diffc < 0)
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@ -990,7 +1007,7 @@ read_transport(void)
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{
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error_string = sformatf(
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"Thermal diffusion is calculated assuming exchange factor was for\n\t effective (non-thermal) diffusion coefficient = %e.",
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(double) diffc);
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(double)diffc);
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warning_msg(error_string);
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}
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}
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@ -1012,14 +1029,14 @@ read_transport(void)
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"Only one stagnant layer permitted (-stag) when modeling thermal diffusion.");
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error_msg(error_string, CONTINUE);
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}
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/*
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/*
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* free storage for length, disp, punch
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*/
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length = (LDBLE *) free_check_null(length);
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disp = (LDBLE *) free_check_null(disp);
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pors = (LDBLE *) free_check_null(pors);
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punch_temp = (int *) free_check_null(punch_temp);
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print_temp = (int *) free_check_null(print_temp);
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length = (LDBLE *)free_check_null(length);
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disp = (LDBLE *)free_check_null(disp);
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pors = (LDBLE *)free_check_null(pors);
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punch_temp = (int *)free_check_null(punch_temp);
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print_temp = (int *)free_check_null(print_temp);
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if (dump_in == TRUE)
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{
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@ -1079,7 +1096,7 @@ int Phreeqc::
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dump_cpp(void)
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/* ---------------------------------------------------------------------- */
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{
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/*
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/*
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* dumps solution compositions to file
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*/
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@ -1094,7 +1111,7 @@ dump_cpp(void)
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std::ofstream fs(dump_file_name_cpp.c_str());
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if (!fs.is_open())
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{
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error_string = sformatf( "Can`t open file, %s.", dump_file_name_cpp.c_str());
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error_string = sformatf("Can`t open file, %s.", dump_file_name_cpp.c_str());
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input_error++;
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error_msg(error_string, CONTINUE);
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return (OK);
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@ -1109,11 +1126,11 @@ dump_cpp(void)
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fs << token;
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sprintf(token, "\t-iter%15d\n", itmax);
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fs << token;
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sprintf(token, "\t-tol %15.3e\n", (double) ineq_tol);
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sprintf(token, "\t-tol %15.3e\n", (double)ineq_tol);
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fs << token;
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sprintf(token, "\t-step%15.3e\n", (double) step_size);
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sprintf(token, "\t-step%15.3e\n", (double)step_size);
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fs << token;
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sprintf(token, "\t-pe_s%15.3e\n", (double) pe_step_size);
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sprintf(token, "\t-pe_s%15.3e\n", (double)pe_step_size);
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fs << token;
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sprintf(token, "\t-diag ");
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fs << token;
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@ -1128,12 +1145,12 @@ dump_cpp(void)
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fs << token;
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}
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std::map < int, SelectedOutput >::iterator so_it = SelectedOutput_map.begin();
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for ( ; so_it != SelectedOutput_map.end(); so_it++)
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for (; so_it != SelectedOutput_map.end(); so_it++)
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{
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current_selected_output = &(so_it->second);
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sprintf(token, "SELECTED_OUTPUT %d\n", current_selected_output->Get_n_user());
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fs << token ;
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fs << token;
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//sprintf(token, "\t-file %-15s\n", "sel_o$$$.prn");
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//fs << token;
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fs << "\t-file " << "sel_o$$$" << current_selected_output->Get_n_user() << ".prn\n";
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@ -1248,19 +1265,19 @@ dump_cpp(void)
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fs << token;
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sprintf(token, "\t-bcon %6d%6d\n", bcon_first, bcon_last);
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fs << token;
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sprintf(token, "\t-timest %13.5e\n", (double) timest);
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sprintf(token, "\t-timest %13.5e\n", (double)timest);
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fs << token;
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if (!high_precision)
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{
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sprintf(token, "\t-diffc %13.5e\n", (double) diffc);
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sprintf(token, "\t-diffc %13.5e\n", (double)diffc);
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fs << token;
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}
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else
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{
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sprintf(token, "\t-diffc %20.12e\n", (double) diffc);
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sprintf(token, "\t-diffc %20.12e\n", (double)diffc);
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fs << token;
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}
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sprintf(token, "\t-tempr %13.5e\n", (double) tempr);
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sprintf(token, "\t-tempr %13.5e\n", (double)tempr);
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fs << token;
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if (correct_disp == TRUE)
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{
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@ -1276,7 +1293,7 @@ dump_cpp(void)
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fs << token;
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for (int i = 1; i <= count_cells; i++)
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{
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sprintf(token, "%12.3e", (double) cell_data[i].length);
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sprintf(token, "%12.3e", (double)cell_data[i].length);
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fs << token;
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if (i > 0 && (i % 8) == 0)
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{
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@ -1292,12 +1309,12 @@ dump_cpp(void)
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{
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if (!high_precision)
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{
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sprintf(token, "%12.3e", (double) cell_data[i].disp);
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sprintf(token, "%12.3e", (double)cell_data[i].disp);
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fs << token;
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}
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else
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{
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sprintf(token, "%20.12e", (double) cell_data[i].disp);
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sprintf(token, "%20.12e", (double)cell_data[i].disp);
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fs << token;
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}
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if (i > 0 && (i % 8) == 0)
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@ -1366,7 +1383,7 @@ int Phreeqc::
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dump(void)
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/* ---------------------------------------------------------------------- */
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{
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/*
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/*
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* dumps solution compositions to file
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*/
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if (dump_in == FALSE || pr.dump == FALSE)
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@ -527,7 +527,7 @@ transport(void)
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run_reactions(i, kin_time, NOMIX, step_fraction);
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else
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run_reactions(i, kin_time, DISP, step_fraction);
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if (multi_Dflag && j < nmix)
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if (multi_Dflag)
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fill_spec(i);
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/* punch and output file */
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@ -707,7 +707,7 @@ transport(void)
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transport_step, 0, i, max_iter);
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status(0, token);
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run_reactions(i, kin_time, NOMIX, step_fraction);
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if (multi_Dflag == TRUE && j < nmix)
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if (multi_Dflag == TRUE)
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fill_spec(i);
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if (iterations > max_iter)
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max_iter = iterations;
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@ -825,7 +825,7 @@ transport(void)
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run_reactions(i, kin_time, NOMIX, step_fraction);
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else
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run_reactions(i, kin_time, DISP, step_fraction);
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if (multi_Dflag == TRUE && j < nmix)
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if (multi_Dflag == TRUE)
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fill_spec(i);
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if ((j == nmix) && (stag_data->count_stag == 0 || i == 0
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|| (i != 1 + count_cells && Utilities::Rxn_find(Rxn_solution_map, i + 1 + count_cells) == 0)))
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@ -1624,7 +1624,7 @@ fill_spec(int l_cell_no)
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struct master *master_ptr;
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LDBLE dum, dum2;
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LDBLE lm;
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LDBLE por, por_il, viscos_f, viscos_il_f, viscos;
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LDBLE por, por_il, viscos_f, viscos_il_f, viscos, l_z, l_g, ff;
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bool x_max_done = false;
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s_ptr2 = NULL;
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@ -1813,6 +1813,20 @@ fill_spec(int l_cell_no)
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else
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sol_D[l_cell_no].spec[count_spec].Dwt = s_ptr->dw * viscos_f;
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}
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if (correct_Dw)
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{
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if ((l_z = fabs(s_x[i]->z)) == 0)
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{ // first approximation for neutral species (HTO), but is viscosity dependent
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l_z = 1;
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l_g = -DH_A * (sqrt(mu_x) / (1 + sqrt(mu_x)));
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}
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else
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l_g = s_ptr->lg;
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ff = (mu_x < .36 * l_z ? 0.6 / sqrt(l_z) : sqrt(mu_x) / l_z);
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ff *= l_g;
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if (ff > 0) ff = 0; // is viscosity dependent (ff > 0 in KCl)
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sol_D[l_cell_no].spec[count_spec].Dwt *= under(ff);
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}
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if (sol_D[l_cell_no].spec[count_spec].Dwt * pow(por, multi_Dn) > diffc_max)
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diffc_max = sol_D[l_cell_no].spec[count_spec].Dwt * pow(por, multi_Dn);
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sol_D[l_cell_no].spec[count_spec].erm_ddl = s_ptr->erm_ddl;
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