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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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303
readtr.cpp
303
readtr.cpp
@ -21,19 +21,19 @@ 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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* Reads advection and column information
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*
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* Arguments:
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* none
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*
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* Returns:
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* KEYWORD if keyword encountered, input_error may be incremented if
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* a keyword is encountered in an unexpected position
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* EOF if eof encountered while reading mass balance concentrations
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* ERROR if error occurred reading data
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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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* none
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*
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* Returns:
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* KEYWORD if keyword encountered, input_error may be incremented if
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* a keyword is encountered in an unexpected position
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* EOF if eof encountered while reading mass balance concentrations
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* ERROR if error occurred reading data
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*
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*/
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char *ptr;
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int i, j, l;
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int count_length, count_disp, count_punch, count_print, count_por;
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@ -96,9 +96,9 @@ 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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* Initialize
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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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if (simul_tr == 1)
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{
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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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@ -127,25 +127,25 @@ 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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* Read transport number (not currently used)
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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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* Set use data to last read
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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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* Read lines
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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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return_value = UNKNOWN;
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for (;;)
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@ -190,7 +190,7 @@ read_transport(void)
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input_error++;
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error_msg
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("Expected shift direction, -1, 0, 1. Use -direction instead.",
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CONTINUE);
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CONTINUE);
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ishift = 1;
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}
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}
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@ -200,7 +200,7 @@ read_transport(void)
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case 20: /* print_cells */
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print_temp =
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read_list_ints_range(&next_char, &count_print, FALSE,
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print_temp);
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print_temp);
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opt_save = 2;
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break;
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case 3: /* selected_output */
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@ -211,7 +211,7 @@ read_transport(void)
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if (punch_modulus <= 0)
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{
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error_string = sformatf(
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"Punch frequency must be greater than 0. Frequency set to 1000.");
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"Punch frequency must be greater than 0. Frequency set to 1000.");
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warning_msg(error_string);
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punch_modulus = 1000;
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}
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@ -231,7 +231,7 @@ read_transport(void)
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input_error++;
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error_msg
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("Expected boundary condition to be 'constant' (1), 'closed' (2) , or 'flux' (3).",
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CONTINUE);
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CONTINUE);
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}
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}
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else if (i == EMPTY)
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@ -247,7 +247,7 @@ read_transport(void)
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input_error++;
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error_msg
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("Expected boundary condition to be 'constant', 'closed', or 'flux'.",
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CONTINUE);
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CONTINUE);
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}
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/* last cell boundary condition */
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@ -261,7 +261,7 @@ read_transport(void)
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input_error++;
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error_msg
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("Expected boundary condition to be 'constant' (1), 'closed' (2) , or 'flux' (3).",
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CONTINUE);
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CONTINUE);
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}
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}
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else if (i == EMPTY)
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@ -277,7 +277,7 @@ read_transport(void)
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input_error++;
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error_msg
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("Expected boundary condition to be 'constant', 'closed', or 'flux'.",
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CONTINUE);
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CONTINUE);
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}
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opt_save = OPTION_DEFAULT;
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break;
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@ -304,7 +304,7 @@ read_transport(void)
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{
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mcd_substeps = 1.0;
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warning_msg("Substep factor in MCD must be >= 1.0\n"
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"mcd_substeps = 1.0 assumed.");
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"mcd_substeps = 1.0 assumed.");
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}
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opt_save = OPTION_DEFAULT;
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break;
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@ -324,7 +324,7 @@ read_transport(void)
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tempr = 1;
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warning_msg
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("Temperature retardation factor < 1 is not possible.\n"
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"Temperature retardation factor = 1 assumed.");
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"Temperature retardation factor = 1 assumed.");
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}
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j = copy_token(token, &next_char, &l);
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if (j == DIGIT)
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@ -335,11 +335,11 @@ read_transport(void)
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case 24: /* lengths */
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if (read_line_LDBLEs
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(next_char, &length, &count_length,
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&count_length_alloc) == ERROR)
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&count_length_alloc) == ERROR)
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{
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input_error++;
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error_msg("Reading lengths in TRANSPORT keyword.\n",
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CONTINUE);
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CONTINUE);
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}
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opt_save = 8;
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break;
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@ -351,7 +351,7 @@ read_transport(void)
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{
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input_error++;
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error_msg("Reading dispersivities in TRANSPORT keyword.\n",
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CONTINUE);
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CONTINUE);
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}
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opt_save = 9;
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break;
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@ -360,7 +360,7 @@ read_transport(void)
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case 30: /* punch_cells */
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punch_temp =
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read_list_ints_range(&next_char, &count_punch, FALSE,
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punch_temp);
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punch_temp);
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opt_save = 10;
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break;
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case 11: /* stagnant */
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@ -371,7 +371,7 @@ read_transport(void)
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{
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input_error++;
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error_string = sformatf(
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"Expecting number of stagnant layers.");
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"Expecting number of stagnant layers.");
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error_msg(error_string, CONTINUE);
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break;
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}
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@ -384,7 +384,7 @@ read_transport(void)
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{
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input_error++;
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error_string = sformatf(
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"Expecting exchange factor for stagnant layers.");
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"Expecting exchange factor for stagnant layers.");
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error_msg(error_string, CONTINUE);
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break;
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}
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@ -393,7 +393,7 @@ read_transport(void)
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{
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input_error++;
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error_string = sformatf(
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"Expecting porosity in the mobile zone.");
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"Expecting porosity in the mobile zone.");
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error_msg(error_string, CONTINUE);
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break;
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}
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@ -402,7 +402,7 @@ read_transport(void)
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{
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input_error++;
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error_string = sformatf(
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"Expecting porosity in the immobile zone.");
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"Expecting porosity in the immobile zone.");
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error_msg(error_string, CONTINUE);
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break;
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}
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@ -428,7 +428,7 @@ read_transport(void)
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input_error++;
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error_msg
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("Expected flow direction to be 'forward', 'back', or 'no_flow'.",
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CONTINUE);
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CONTINUE);
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}
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opt_save = OPTION_DEFAULT;
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break;
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@ -452,7 +452,7 @@ read_transport(void)
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if (print_modulus <= 0)
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{
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error_string = sformatf(
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"Print frequency must be greater than 0. Frequency set to 1000.");
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"Print frequency must be greater than 0. Frequency set to 1000.");
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warning_msg(error_string);
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print_modulus = 1000;
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}
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@ -513,12 +513,13 @@ read_transport(void)
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input_error++;
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error_msg
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("Expected multicomponent diffusion flag: 'true' or 'false'.",
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CONTINUE);
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CONTINUE);
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}
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default_Dw = 1e-9;
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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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@ -528,7 +529,7 @@ read_transport(void)
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{
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input_error++;
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error_string = sformatf(
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"Expected default species diffusion coefficient in water at 25oC, m2/s.");
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"Expected default species diffusion coefficient in water at 25oC, m2/s.");
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error_msg(error_string, CONTINUE);
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break;
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}
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@ -542,7 +543,7 @@ read_transport(void)
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{
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input_error++;
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error_string = sformatf(
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"Expected porosity to calculate diffusion coefficient.");
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"Expected porosity to calculate diffusion coefficient.");
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error_msg(error_string, CONTINUE);
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break;
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}
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@ -556,7 +557,7 @@ read_transport(void)
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{
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input_error++;
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error_string = sformatf(
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"Expected porosity limit for diffusive transport.");
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"Expected porosity limit for diffusive transport.");
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error_msg(error_string, CONTINUE);
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break;
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}
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@ -569,11 +570,28 @@ read_transport(void)
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{
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input_error++;
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error_string = sformatf(
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"Expected exponent for porosity reduction of diffusion coefficient (Dp = Dw * (por)^n).");
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"Expected exponent for porosity reduction of diffusion coefficient (Dp = Dw * (por)^n).");
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error_msg(error_string, CONTINUE);
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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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@ -588,7 +606,7 @@ read_transport(void)
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input_error++;
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error_msg
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("Expected interlayer diffusion flag: 'true' or 'false'.",
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CONTINUE);
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CONTINUE);
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}
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interlayer_Dpor = 0.1;
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interlayer_Dpor_lim = 0.0;
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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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@ -615,7 +633,7 @@ read_transport(void)
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{
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input_error++;
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error_string = sformatf(
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"Expected interlayer porosity limit for diffusive transport.");
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"Expected interlayer porosity limit for diffusive transport.");
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error_msg(error_string, CONTINUE);
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break;
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}
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@ -628,7 +646,7 @@ read_transport(void)
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{
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input_error++;
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error_string = sformatf(
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"Expected interlayer tortuosity factor (Dp = Dw /t_f).");
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"Expected interlayer tortuosity factor (Dp = Dw /t_f).");
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error_msg(error_string, CONTINUE);
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break;
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}
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@ -651,9 +669,9 @@ 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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* Determine number of cells
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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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if (count_length > max_cells)
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max_cells = count_length;
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@ -666,8 +684,8 @@ read_transport(void)
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if (max_cells == count_length)
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{
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sprintf(token,
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"Number of cells is increased to number of 'lengths' %d.",
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count_length);
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"Number of cells is increased to number of 'lengths' %d.",
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count_length);
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warning_msg(token);
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}
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else if (max_cells == count_disp)
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@ -685,9 +703,9 @@ 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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* Allocate space for cell_data
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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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space((void **)((void *)&cell_data), all_cells_now, &cell_data_max_cells,
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sizeof(struct cell_data));
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@ -701,7 +719,7 @@ read_transport(void)
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cell_data[i].mid_cell_x = 1.0;
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cell_data[i].disp = 1.0;
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cell_data[i].temp = 25.0;
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cell_data[i].por = 0.3;
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cell_data[i].por = 0.3;
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cell_data[i].por_il = 0.01;
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cell_data[i].potV = 0;
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cell_data[i].punch = FALSE;
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@ -710,15 +728,15 @@ read_transport(void)
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all_cells = all_cells_now;
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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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/*
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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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{
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if (old_cells < max_cells)
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{
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error_string = sformatf(
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"No cell-lengths were read; length = 1 m assumed.");
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"No cell-lengths were read; length = 1 m assumed.");
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warning_msg(error_string);
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for (i = 1; i <= max_cells; i++)
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cell_data[i].length = 1.0;
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@ -733,8 +751,8 @@ read_transport(void)
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if (max_cells > count_length)
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{
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error_string = sformatf(
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"Cell-lengths were read for %d cells. Last value is used till cell %d.",
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count_length, max_cells);
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"Cell-lengths were read for %d cells. Last value is used till cell %d.",
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count_length, max_cells);
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warning_msg(error_string);
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for (i = count_length; i <= max_cells; i++)
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cell_data[i + 1].length = length[count_length - 1];
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@ -749,9 +767,9 @@ 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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* Fill in data for dispersivities
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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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{
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if (old_cells < max_cells)
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@ -777,9 +795,9 @@ 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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* Fill in data for porosities
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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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{
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if (old_cells < all_cells && multi_Dflag)
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@ -793,7 +811,6 @@ read_transport(void)
|
||||
"No porosities were read; used the minimal value %8.2e from -multi_D.", multi_Dpor);
|
||||
warning_msg(error_string);
|
||||
for (i = old_cells + 1; i < all_cells; i++)
|
||||
//for (i = old_cells; i < all_cells; i++)
|
||||
cell_data[i].por = multi_Dpor;
|
||||
}
|
||||
}
|
||||
@ -838,9 +855,9 @@ read_transport(void)
|
||||
cell_data[i].por_il = interlayer_Dpor;
|
||||
}
|
||||
count_cells = max_cells;
|
||||
/*
|
||||
* Account for stagnant cells
|
||||
*/
|
||||
/*
|
||||
* Account for stagnant cells
|
||||
*/
|
||||
if (stag_data->count_stag > 0)
|
||||
{
|
||||
max_cells = count_cells * (1 + stag_data->count_stag) + 2;
|
||||
@ -848,12 +865,12 @@ read_transport(void)
|
||||
{
|
||||
for (l = 1; l <= stag_data->count_stag; l++)
|
||||
cell_data[i + 1 + l * count_cells].mid_cell_x =
|
||||
cell_data[i].mid_cell_x;
|
||||
cell_data[i].mid_cell_x;
|
||||
}
|
||||
}
|
||||
/*
|
||||
* Fill in data for punch
|
||||
*/
|
||||
/*
|
||||
* Fill in data for punch
|
||||
*/
|
||||
if (count_punch != 0)
|
||||
{
|
||||
for (i = 0; i < all_cells; i++)
|
||||
@ -863,8 +880,8 @@ read_transport(void)
|
||||
if (punch_temp[i] > all_cells - 1 || punch_temp[i] < 0)
|
||||
{
|
||||
error_string = sformatf(
|
||||
"Cell number for punch is out of range, %d. Request ignored.",
|
||||
punch_temp[i]);
|
||||
"Cell number for punch is out of range, %d. Request ignored.",
|
||||
punch_temp[i]);
|
||||
warning_msg(error_string);
|
||||
}
|
||||
else
|
||||
@ -874,9 +891,9 @@ read_transport(void)
|
||||
else if (simul_tr == 1)
|
||||
for (i = 1; i < all_cells; i++)
|
||||
cell_data[i].punch = TRUE;
|
||||
/*
|
||||
* Fill in data for print
|
||||
*/
|
||||
/*
|
||||
* Fill in data for print
|
||||
*/
|
||||
if (count_print != 0)
|
||||
{
|
||||
for (i = 0; i < all_cells; i++)
|
||||
@ -886,8 +903,8 @@ read_transport(void)
|
||||
if (print_temp[i] > all_cells - 1 || print_temp[i] < 0)
|
||||
{
|
||||
error_string = sformatf(
|
||||
"Cell number for print is out of range, %d. Request ignored.",
|
||||
print_temp[i]);
|
||||
"Cell number for print is out of range, %d. Request ignored.",
|
||||
print_temp[i]);
|
||||
warning_msg(error_string);
|
||||
}
|
||||
else
|
||||
@ -899,7 +916,7 @@ read_transport(void)
|
||||
cell_data[i].print = TRUE;
|
||||
//#define OLD_POROSITY
|
||||
#if defined(OLD_POROSITY)
|
||||
/*
|
||||
/*
|
||||
* Fill in porosities
|
||||
*/
|
||||
if (interlayer_Dflag && !multi_Dflag)
|
||||
@ -929,8 +946,8 @@ read_transport(void)
|
||||
//}
|
||||
|
||||
/*
|
||||
* Calculate dump_modulus
|
||||
*/
|
||||
* Calculate dump_modulus
|
||||
*/
|
||||
if (dump_in == TRUE)
|
||||
{
|
||||
if (dump_modulus == 0)
|
||||
@ -945,14 +962,14 @@ read_transport(void)
|
||||
{
|
||||
input_error++;
|
||||
error_string = sformatf(
|
||||
"Starting shift for transport, %d, is greater than number of shifts, %d.",
|
||||
transport_start, count_shifts);
|
||||
"Starting shift for transport, %d, is greater than number of shifts, %d.",
|
||||
transport_start, count_shifts);
|
||||
error_msg(error_string, CONTINUE);
|
||||
}
|
||||
}
|
||||
/*
|
||||
* Check boundary conditions
|
||||
*/
|
||||
/*
|
||||
* Check boundary conditions
|
||||
*/
|
||||
if ((ishift != 0) && ((bcon_first == 2) || (bcon_last == 2)))
|
||||
{
|
||||
warning_msg
|
||||
@ -962,17 +979,17 @@ read_transport(void)
|
||||
if (bcon_last == 2)
|
||||
bcon_last = 3;
|
||||
}
|
||||
/*
|
||||
* Retain data from previous run
|
||||
*/
|
||||
/*
|
||||
* Retain data from previous run
|
||||
*/
|
||||
if (simul_tr > 1)
|
||||
{
|
||||
if ((count_length == 0) && (count_disp == 0) && (count_por == 0))
|
||||
dup_print("Column data retained from former run", TRUE);
|
||||
}
|
||||
/*
|
||||
* Check heat_diffc
|
||||
*/
|
||||
/*
|
||||
* Check heat_diffc
|
||||
*/
|
||||
if (heat_diffc < 0)
|
||||
heat_diffc = diffc;
|
||||
else if (stag_data->count_stag == 1)
|
||||
@ -983,14 +1000,14 @@ read_transport(void)
|
||||
{
|
||||
input_error++;
|
||||
error_string = sformatf(
|
||||
"Must enter diffusion coefficient (-diffc) when modeling thermal diffusion.");
|
||||
"Must enter diffusion coefficient (-diffc) when modeling thermal diffusion.");
|
||||
error_msg(error_string, CONTINUE);
|
||||
}
|
||||
else if (heat_diffc > diffc)
|
||||
{
|
||||
error_string = sformatf(
|
||||
"Thermal diffusion is calculated assuming exchange factor was for\n\t effective (non-thermal) diffusion coefficient = %e.",
|
||||
(double) diffc);
|
||||
"Thermal diffusion is calculated assuming exchange factor was for\n\t effective (non-thermal) diffusion coefficient = %e.",
|
||||
(double)diffc);
|
||||
warning_msg(error_string);
|
||||
}
|
||||
}
|
||||
@ -1000,7 +1017,7 @@ read_transport(void)
|
||||
{
|
||||
input_error++;
|
||||
error_string = sformatf(
|
||||
"Must enter value for mobile/stagnant exchange factor when modeling thermal diffusion.");
|
||||
"Must enter value for mobile/stagnant exchange factor when modeling thermal diffusion.");
|
||||
error_msg(error_string, CONTINUE);
|
||||
}
|
||||
}
|
||||
@ -1009,17 +1026,17 @@ read_transport(void)
|
||||
{
|
||||
input_error++;
|
||||
error_string = sformatf(
|
||||
"Only one stagnant layer permitted (-stag) when modeling thermal diffusion.");
|
||||
"Only one stagnant layer permitted (-stag) when modeling thermal diffusion.");
|
||||
error_msg(error_string, CONTINUE);
|
||||
}
|
||||
/*
|
||||
* free storage for length, disp, punch
|
||||
*/
|
||||
length = (LDBLE *) free_check_null(length);
|
||||
disp = (LDBLE *) free_check_null(disp);
|
||||
pors = (LDBLE *) free_check_null(pors);
|
||||
punch_temp = (int *) free_check_null(punch_temp);
|
||||
print_temp = (int *) free_check_null(print_temp);
|
||||
/*
|
||||
* free storage for length, disp, punch
|
||||
*/
|
||||
length = (LDBLE *)free_check_null(length);
|
||||
disp = (LDBLE *)free_check_null(disp);
|
||||
pors = (LDBLE *)free_check_null(pors);
|
||||
punch_temp = (int *)free_check_null(punch_temp);
|
||||
print_temp = (int *)free_check_null(print_temp);
|
||||
|
||||
if (dump_in == TRUE)
|
||||
{
|
||||
@ -1079,9 +1096,9 @@ int Phreeqc::
|
||||
dump_cpp(void)
|
||||
/* ---------------------------------------------------------------------- */
|
||||
{
|
||||
/*
|
||||
* dumps solution compositions to file
|
||||
*/
|
||||
/*
|
||||
* dumps solution compositions to file
|
||||
*/
|
||||
|
||||
int l;
|
||||
|
||||
@ -1094,26 +1111,26 @@ dump_cpp(void)
|
||||
std::ofstream fs(dump_file_name_cpp.c_str());
|
||||
if (!fs.is_open())
|
||||
{
|
||||
error_string = sformatf( "Can`t open file, %s.", dump_file_name_cpp.c_str());
|
||||
error_string = sformatf("Can`t open file, %s.", dump_file_name_cpp.c_str());
|
||||
input_error++;
|
||||
error_msg(error_string, CONTINUE);
|
||||
return (OK);
|
||||
}
|
||||
|
||||
|
||||
fs << "# Dumpfile" << "\n" << "# Transport simulation " << simul_tr << " Shift " << transport_step << "\n" << "#" << "\n";
|
||||
phreeqcBin.dump_raw(fs, 0);
|
||||
fs << "END" << "\n";
|
||||
|
||||
char token[MAX_LENGTH];
|
||||
sprintf(token, "KNOBS\n");
|
||||
fs << token;
|
||||
sprintf(token, "\t-iter%15d\n", itmax);
|
||||
fs << token;
|
||||
sprintf(token, "\t-tol %15.3e\n", (double) ineq_tol);
|
||||
fs << token;
|
||||
sprintf(token, "\t-step%15.3e\n", (double) step_size);
|
||||
fs << token;
|
||||
sprintf(token, "\t-pe_s%15.3e\n", (double) pe_step_size);
|
||||
sprintf(token, "\t-iter%15d\n", itmax);
|
||||
fs << token;
|
||||
sprintf(token, "\t-tol %15.3e\n", (double)ineq_tol);
|
||||
fs << token;
|
||||
sprintf(token, "\t-step%15.3e\n", (double)step_size);
|
||||
fs << token;
|
||||
sprintf(token, "\t-pe_s%15.3e\n", (double)pe_step_size);
|
||||
fs << token;
|
||||
sprintf(token, "\t-diag ");
|
||||
fs << token;
|
||||
@ -1128,12 +1145,12 @@ dump_cpp(void)
|
||||
fs << token;
|
||||
}
|
||||
std::map < int, SelectedOutput >::iterator so_it = SelectedOutput_map.begin();
|
||||
for ( ; so_it != SelectedOutput_map.end(); so_it++)
|
||||
for (; so_it != SelectedOutput_map.end(); so_it++)
|
||||
{
|
||||
current_selected_output = &(so_it->second);
|
||||
|
||||
sprintf(token, "SELECTED_OUTPUT %d\n", current_selected_output->Get_n_user());
|
||||
fs << token ;
|
||||
fs << token;
|
||||
//sprintf(token, "\t-file %-15s\n", "sel_o$$$.prn");
|
||||
//fs << token;
|
||||
fs << "\t-file " << "sel_o$$$" << current_selected_output->Get_n_user() << ".prn\n";
|
||||
@ -1248,19 +1265,19 @@ dump_cpp(void)
|
||||
fs << token;
|
||||
sprintf(token, "\t-bcon %6d%6d\n", bcon_first, bcon_last);
|
||||
fs << token;
|
||||
sprintf(token, "\t-timest %13.5e\n", (double) timest);
|
||||
sprintf(token, "\t-timest %13.5e\n", (double)timest);
|
||||
fs << token;
|
||||
if (!high_precision)
|
||||
{
|
||||
sprintf(token, "\t-diffc %13.5e\n", (double) diffc);
|
||||
sprintf(token, "\t-diffc %13.5e\n", (double)diffc);
|
||||
fs << token;
|
||||
}
|
||||
else
|
||||
{
|
||||
sprintf(token, "\t-diffc %20.12e\n", (double) diffc);
|
||||
sprintf(token, "\t-diffc %20.12e\n", (double)diffc);
|
||||
fs << token;
|
||||
}
|
||||
sprintf(token, "\t-tempr %13.5e\n", (double) tempr);
|
||||
sprintf(token, "\t-tempr %13.5e\n", (double)tempr);
|
||||
fs << token;
|
||||
if (correct_disp == TRUE)
|
||||
{
|
||||
@ -1276,7 +1293,7 @@ dump_cpp(void)
|
||||
fs << token;
|
||||
for (int i = 1; i <= count_cells; i++)
|
||||
{
|
||||
sprintf(token, "%12.3e", (double) cell_data[i].length);
|
||||
sprintf(token, "%12.3e", (double)cell_data[i].length);
|
||||
fs << token;
|
||||
if (i > 0 && (i % 8) == 0)
|
||||
{
|
||||
@ -1292,12 +1309,12 @@ dump_cpp(void)
|
||||
{
|
||||
if (!high_precision)
|
||||
{
|
||||
sprintf(token, "%12.3e", (double) cell_data[i].disp);
|
||||
sprintf(token, "%12.3e", (double)cell_data[i].disp);
|
||||
fs << token;
|
||||
}
|
||||
else
|
||||
{
|
||||
sprintf(token, "%20.12e", (double) cell_data[i].disp);
|
||||
sprintf(token, "%20.12e", (double)cell_data[i].disp);
|
||||
fs << token;
|
||||
}
|
||||
if (i > 0 && (i % 8) == 0)
|
||||
@ -1366,9 +1383,9 @@ int Phreeqc::
|
||||
dump(void)
|
||||
/* ---------------------------------------------------------------------- */
|
||||
{
|
||||
/*
|
||||
* dumps solution compositions to file
|
||||
*/
|
||||
/*
|
||||
* dumps solution compositions to file
|
||||
*/
|
||||
if (dump_in == FALSE || pr.dump == FALSE)
|
||||
return (OK);
|
||||
|
||||
|
||||
@ -527,7 +527,7 @@ transport(void)
|
||||
run_reactions(i, kin_time, NOMIX, step_fraction);
|
||||
else
|
||||
run_reactions(i, kin_time, DISP, step_fraction);
|
||||
if (multi_Dflag && j < nmix)
|
||||
if (multi_Dflag)
|
||||
fill_spec(i);
|
||||
|
||||
/* punch and output file */
|
||||
@ -707,7 +707,7 @@ transport(void)
|
||||
transport_step, 0, i, max_iter);
|
||||
status(0, token);
|
||||
run_reactions(i, kin_time, NOMIX, step_fraction);
|
||||
if (multi_Dflag == TRUE && j < nmix)
|
||||
if (multi_Dflag == TRUE)
|
||||
fill_spec(i);
|
||||
if (iterations > max_iter)
|
||||
max_iter = iterations;
|
||||
@ -825,7 +825,7 @@ transport(void)
|
||||
run_reactions(i, kin_time, NOMIX, step_fraction);
|
||||
else
|
||||
run_reactions(i, kin_time, DISP, step_fraction);
|
||||
if (multi_Dflag == TRUE && j < nmix)
|
||||
if (multi_Dflag == TRUE)
|
||||
fill_spec(i);
|
||||
if ((j == nmix) && (stag_data->count_stag == 0 || i == 0
|
||||
|| (i != 1 + count_cells && Utilities::Rxn_find(Rxn_solution_map, i + 1 + count_cells) == 0)))
|
||||
@ -1624,7 +1624,7 @@ fill_spec(int l_cell_no)
|
||||
struct master *master_ptr;
|
||||
LDBLE dum, dum2;
|
||||
LDBLE lm;
|
||||
LDBLE por, por_il, viscos_f, viscos_il_f, viscos;
|
||||
LDBLE por, por_il, viscos_f, viscos_il_f, viscos, l_z, l_g, ff;
|
||||
bool x_max_done = false;
|
||||
|
||||
s_ptr2 = NULL;
|
||||
@ -1813,6 +1813,20 @@ fill_spec(int l_cell_no)
|
||||
else
|
||||
sol_D[l_cell_no].spec[count_spec].Dwt = s_ptr->dw * viscos_f;
|
||||
}
|
||||
if (correct_Dw)
|
||||
{
|
||||
if ((l_z = fabs(s_x[i]->z)) == 0)
|
||||
{ // first approximation for neutral species (HTO), but is viscosity dependent
|
||||
l_z = 1;
|
||||
l_g = -DH_A * (sqrt(mu_x) / (1 + sqrt(mu_x)));
|
||||
}
|
||||
else
|
||||
l_g = s_ptr->lg;
|
||||
ff = (mu_x < .36 * l_z ? 0.6 / sqrt(l_z) : sqrt(mu_x) / l_z);
|
||||
ff *= l_g;
|
||||
if (ff > 0) ff = 0; // is viscosity dependent (ff > 0 in KCl)
|
||||
sol_D[l_cell_no].spec[count_spec].Dwt *= under(ff);
|
||||
}
|
||||
if (sol_D[l_cell_no].spec[count_spec].Dwt * pow(por, multi_Dn) > diffc_max)
|
||||
diffc_max = sol_D[l_cell_no].spec[count_spec].Dwt * pow(por, multi_Dn);
|
||||
sol_D[l_cell_no].spec[count_spec].erm_ddl = s_ptr->erm_ddl;
|
||||
|
||||
Loading…
x
Reference in New Issue
Block a user