/* unique string SMP-node identifier */
const char* elg_pform_node_name() {
static char node[20];
int coord[3];
getxyz(coord);
sprintf(node, "node%d.%d.%d", coord[0], coord[1], coord[2]);
return node;
}
/* unique numeric SMP-node identifier */
long elg_pform_node_id() {
int coord[3];
getxyz(coord);
return (coord[0]*100 + coord[1]*10 + coord[2]);
}
/* gas solute array*/
int sb_pore (BB_struct * bp, int sbnum)
{
int errors = 0, ngrowing = 0;
CA_FLOAT cell_temp, cell_tempK, cell_h, cell_si, cell_satSI, pore_rad, p_vol, pressure;
CA_FLOAT ss, mat, logsl, p_a, gamma, nmols, new_nmols, new_rad;
CA_FLOAT cell_fs, cell_fl, cell_sol, min_fs;
CA_FLOAT pore_pressure, pore_sat;
CA_FLOAT trad_max, trad_step;
CA_FLOAT cap_vol, tube_length, extra_vol, eq_rad;
CA_FLOAT test_vol, new_volume;
int *nni, *nnip, *nniend;
int trad_index, trad_last;
int cellnum, min_cell;
int dumb;
int i, j, k, n;
int nx, ny, nz;
SB_struct *sp;
CA_FLOAT Tliq, Tavg, Tunder, prob, extra_h, extra_nmols, f_por, phi_cell;
CA_FLOAT pore_pressure_ideal, pore_pressure_gamma;
CA_FLOAT *fs, *sol, *alloy, *c_temp_p;
CA_FLOAT **c_t_lists; /* current t_lists at benchmarks */
int cell_temp_on, npores;
PORE_str *pl, *c_p;
p_c_node *node;
sp = bp->sb[sbnum]; /*subblock pointer */
nni = nnip = bp->nbhd.nnq; /* non padded neighbour lookup */
nniend = nni + 6;
# ifdef NOSOLID
/* stop processing the pores once sb is fully solid */
if (sp->done == TRUE) {
return (errors);
}
# endif /*NOSOLID*/
/* some physical constants */
gamma = bp->mprops.surf_tens;
p_a = P_AP_PA;
/*set up correct options according to control file */
if (bp->ctrl->scheil == TRUE) {
fs = sp->sch_fs; /* use schiel calculated fraction solid */
} else {
fs = sp->c_fs; /* use CA simulated fraction solid */
}
/* dimensions of subblok */
nx = bp->nc[0];
ny = bp->nc[1];
nz = bp->nc[2];
/* how many benchmarks for storing the results */
trad_max = bp->pprops.P_trad_max;
trad_step = bp->pprops.P_trad_step;
/* some local pointers into bigblock structure */
sol = sp->c_sol; /*cell hydrogen solute array */
c_temp_p = sp->c_temp;
alloy = sp->c_sol_alloy; /*cell alloy solute arrray */
pl = sp->porelist; /* array of pore structures */
npores = sp->Npores; /*number of pores in subblock */
/**************************************************************/
/*******************************/
/* start looping through pores */
/*******************************/
for (i = 0; i < npores; i++) {
/* set up some local variables for index i */
c_p = pl + i; /* the pore structure for the Current Pore */
/**************************************************************************/
cellnum = c_p->Cellnum; /* the cell number of the home cell for pore */
if (c_p->State == NOT_CASTING) {
/* do nothing */
int dumb;
dumb = 0;
} else {
#ifdef TRAP_PORE
{
int dumb;
if (i == TRAP_PORE ){
if (c_p->State != 0){
dumb = i;
}
}
}
#endif
c_t_lists = c_p->t_lists; /* the current array of data lists for output */
/* temperature -- needed here for assemblin the trad data */
cell_temp = *(c_temp_p + cellnum);
cell_tempK = cell_temp + STD_TEMP; /* in Kelvin */
/* find the index of the temperature benchmark */
trad_index = (int) (FLOOR ((trad_max - cell_temp) / trad_step));
/*warn if data overruns the arrays */
if (trad_index >= bp->pprops.P_ntrad) {
static int tradmsg = 0;
# ifdef PORE_REALLOC
int k;
/*expand the arrays to store data for the pores */
fprintf (stderr, "PORE_MULTI: ifdef PORE_REALLOC: Expanding pore temp. radius data (TRAD) lists from %i ", bp->pprops.P_ntrad);
bp->pprops.P_ntrad += PORE_EXTRA;
fprintf (stderr, "to %i\n", bp->pprops.P_ntrad);
for (k = 0; k < npores; k++) { /* doit for all pores */
for (j = 0; j < N_T_LISTS; j++) {
if (!((pl + k)->t_lists[j] = (CA_FLOAT *) realloc ((pl + k)->t_lists[j], bp->pprops.P_ntrad * sizeof (CA_FLOAT)))) {
fprintf (stderr, "ERROR: PORE %i: t_list %i realloc failed.\n", k, j);
# ifdef PORE_EXIT
fprintf (stderr, "pore_multi: ifdef PORE_EXIT: therefore finishing with signal 15\n");
/* try to finish off nicely by raising signal */
/* to allow final output before crash and burn */
tradmsg = raise (SIGTERM);
if (tradmsg < 0) { /* did not work, so crash! 8-< */
fprintf (stderr, "pore_multi: ifdef PORE_EXIT: Signal failed. Exiting....\n");
exit (tradmsg);
}
# endif /*PORE_EXIT */
return (1);
}
}
}
# else /* not PORE_REALLOC */
/*and just put the results in zero */
if (tradmsg < MAX_ERR_MSG) {
fprintf (stderr, "ERROR: sb_pore: trad_index too big! %i\n", trad_index);
tradmsg++;
# ifdef PORE_EXIT
fprintf (stderr, "pore_multi: ifdef PORE_EXIT: Finishing with signal 15\n");
/* try to finish off nicely by raising signal */
/* to allow final output before crash and burn */
tradmsg = raise (SIGTERM);
if (tradmsg < 0) /* did not work, so crash! 8-< */
exit (tradmsg);
# endif /*PORE_EXIT */
}
trad_index = 0;
# endif /*PORE_REALLOC */
}
cell_fs = (*(fs + cellnum)); /* the fraction solid of the pore's home cell */
/* set the initial Limrad */
c_p->Limrad = c_p->base_Limrad * ((1 - cell_fs) / (2 * DAS_COS_THETA)); /* the limiting radius for the current pore */
/************************************************/
/*Nucleate or grow the pore depending upon state */
/************************************************/
switch (c_p->State) {
case PORE_NONE:
{ /***************************************/
/* pore has not nucleated yet, check it */
/***************************************/
/* Nucleate a pore if ss is greatr than the threshold */
/* but not if fs is greater than eutectic */
/* find the supersaturation */
/** \todo Needs updating for polyphase -- how to decide a minimum liquid fraction? */
c_p->FracSol = 0;
errors += cell_find_nmols (bp, sbnum, c_p, fs, sol, alloy, c_p->Cell, c_p->Cellnum);
ss = c_p->supersat;
if ((ss > c_p->Thresh) && (cell_fs < bp->mprops.alloyprops[0].Fs_eut) && (cell_fs < PORE_MAX_FS) && (cell_fs != NOT_CASTING)) {
/******************/
/* nucleate a pore */
/******************/
{ /* protect from excessive messages */
static int porenuc_msg = 0;
if (porenuc_msg < MAX_NUC_MSG) {
fprintf (stderr, "Nucleating pore %i at cell %i\n", i, c_p->Cellnum);
fprintf (stderr, "Porenuc:cellnum,%i,cell_fs,%.10g,cell_temp,%.10g,,ss,%.10g\n", cellnum, cell_fs, cell_temp, ss);
porenuc_msg++;
}
} /* end message protection */
/* set all the initial values */
#ifdef USE_TUBE
if (c_p->Startrad <= c_p->Limrad) {
/* Pore can grow as Sphere initially */
c_p->Radius = c_p->Oldrad = c_p->Startrad;
c_p->State = PORE_SPHERE;
} else {
/* Pore is already a Tube */
c_p->Radius = c_p->Oldrad = c_p->Limrad;
c_p->State = PORE_TUBE;
}
#else
/* Pore can grow as Sphere initially */
c_p->Radius = c_p->Oldrad = c_p->Startrad;
c_p->State = PORE_SPHERE;
c_p->EqRad = c_p->Radius;
#endif
p_vol = FOURPI_BY_THREE * c_p->Radius * c_p->Radius * c_p->Radius;
pressure = (global_pressure * p_a) + (2 * gamma) / (c_p->Radius);
c_p->NucSS = ss;
c_p->NucTemp = cell_temp;
c_p->Temp = cell_temp;
c_p->Volume = p_vol;
c_p->Pressure = pressure;
c_p->Nmols = (pressure * p_vol) / (GAS_CONST_SI * cell_temp + STD_TEMP);
c_p->NmolsH = 0;
c_p->extra_nmols = 0;
c_p->ncells = 1;
/*create the arrays to store data for the pores */
/* and set all to zero by default. */
for (j = 0; j < N_T_LISTS; j++) {
if (!(c_p->t_lists[j] = (CA_FLOAT *) calloc (bp->pprops.P_ntrad, sizeof (CA_FLOAT)))) {
fprintf (stderr, "ERROR: PORE %i: t_list %i calloc failed.\n", i, j);
return (1);
}
}
/* increment the number of active pores */
sp->sb_npores++;
bp->bb_npores++;
/* initialise the temp. rad. benchmark */
/* last benchmark */
c_p->trad_last = trad_index;
} /* end of nucleate a pore section */
} /*end of PORE_NONE case */
break;
/********************************************************/
/* grow as TUBE with limiting radius, constant pressure */
/********************************************************/
case PORE_TUBE:
case PORE_SPHERE: /* fall through as cases are now identical */
case PORE_MULTI:
/* the pore is going to occupy more than one cell */
/* paranoia check */
if (c_p->extra_nmols != 0) {
errors++;
fprintf (stderr, "ERROR:pore_multi: Extra nmols still not zeroed. Debug.\n");
c_p->extra_nmols = 0;
}
test_vol = bp->vol_c * c_p->ncells;
if (c_p->ncells < 1) {
/* this should not happen */
fprintf (stderr, "ERROR:pore_multi: No cells in pore ???, %i \n", c_p->Cellnum);
c_p->State = PORE_OFF;
# ifdef ERROR_EXIT
exit (5);
# endif /*ERROR_EXIT */
} else { /* end of paranoia checks */
/****************************************************/
/* then the boundary list needs to be traversed to: */
/* get the extra h */
/* decide where to expand */
/* check if all boundary cells are surrounded by solid */
/* possibly check for an upper limit on the size */
/* or become spherical */
/*****************************************************/
/* cell_find_nmols also sums up the fraction solid in the listed cells */
c_p->FracSol = 0;
for (node = c_p->boundary->first; node != NULL; node = node->next) {
errors += cell_find_nmols (bp, sbnum, c_p, fs, sol, alloy, node->Cell, node->cellnum);
if (bp->ctrl->flow_on == TRUE) {
global_pressure = bp->ctrl->ref_pres + bp->current_cell_pres[node->cellnum];
}
*(sol + node->cellnum) = c_p->sat;
}
/* get the average Fs for the pore boundary */
c_p->FracSol /= c_p->ncells;
/* converted to mols of H2 molecules */
new_nmols = c_p->Nmols + (0.5 * c_p->extra_nmols);
/* update the Limrad limiting radius for the pore */
c_p->Limrad = MAX (((1 - c_p->FracSol) * c_p->base_Limrad) / (2 * DAS_COS_THETA), MIN_LIMRAD);
/* find the new pressure and volume, needed for testing for expansion */
if ((c_p->Radius < c_p->Limrad) || (c_p->FracSol <= PORE_MIN_TUBE_FS)) {
/*find the new radius by Newton's method */
c_p->State = PORE_SPHERE;
new_rad = find_new_radius (bp, new_nmols, global_pressure * P_AP_PA, cell_tempK, c_p->Radius);
c_p->Pressure = (global_pressure * P_AP_PA) + (2 * gamma / new_rad);
c_p->Volume = new_nmols * GAS_CONST_SI * cell_tempK / c_p->Pressure;
c_p->EqRad = cbrt (c_p->Volume * THREE_BY_4PI);
} else {
c_p->State = PORE_TUBE;
new_rad = c_p->Limrad;
/* assume tubular growth */
pore_pressure_gamma = (global_pressure * p_a) + (2 * gamma) / (c_p->Limrad);
/* find new volume using new pressure */
pore_pressure_ideal = new_nmols * GAS_CONST_SI * cell_tempK / c_p->Volume;
/* PETER LEE's test for growth */
if (pore_pressure_ideal >= pore_pressure_gamma) {
/* pore is growing */
c_p->Pressure = pore_pressure_gamma;
c_p->Volume = new_nmols * GAS_CONST_SI * cell_tempK / c_p->Pressure;
c_p->EqRad = cbrt (c_p->Volume * THREE_BY_4PI);
} else {
/* hydrogen is building up in the pore */
c_p->Pressure = pore_pressure_ideal;
/* don't need to change the volume */
}
}
/* update the values in the pore structure */
c_p->Oldrad = c_p->Radius;
c_p->Radius = c_p->Newrad = new_rad;
c_p->Nmols = new_nmols;
c_p->NmolsH += (0.5 * c_p->extra_nmols);
c_p->Temp = cell_temp;
/*****************************************/
/* test if pore can expand into new cell */
/*****************************************/
if (c_p->Volume > test_vol) {
/* expand into a new cell */
/* find the cell */
min_cell = find_new_cell (bp, fs, sol, c_p);
if (min_cell == -1) {
/* cannot add a cell - no liquid cells outside the pore */
} else {
/* make a node and add it to the boundary */
node = new_node (min_cell);
getxyz (min_cell, bp->nc, node->Cell);
add_to_list (c_p->boundary, node);
c_p->ncells++;
}
}
/* zero out the extra nmols */
c_p->extra_nmols = 0;
} /* end of normal situation ( 1 or more cells in pore! ) */
/*switch off if all H is gone */
if (c_p->NmolsH <= 0.0) {
{ /* protect from excessive messages */
static int switchoff_msg = 0;
if (switchoff_msg < MAX_NUC_MSG) {
fprintf (stderr, "Pore: switched off %i cell %i radius %.5g\n", i, c_p->Cellnum, c_p->Radius);
switchoff_msg++;
}
} /* end protect messages */
c_p->State = PORE_OFF;
c_p->Radius = 0.0;
c_p->Nmols = 0.0;
c_p->NmolsH = 0.0;
c_p->Volume = 0.0;
c_p->Pressure = 0.0;
c_p->EqRad = 0.0;
c_p->FracSol = 0.0;
/* decrement the number of active pores */
sp->sb_npores--;
bp->bb_npores--;
}
/*end turn off pore */
/* if all cells are solid (or possibly nearly solid?) */
if (c_p->FracSol >= PORE_MAX_FS) {
c_p->State = PORE_FROZEN;
}
break;
case PORE_FROZEN:
c_p->FracSol = 0;
c_p->extra_nmols = 0;
for (node = c_p->boundary->first; node != NULL; node = node->next) {
errors += cell_find_nmols (bp, sbnum, c_p, fs, sol, alloy, node->Cell, node->cellnum);
*(sol + node->cellnum) = c_p->sat;
}
c_p->FracSol /= c_p->ncells;
/* converted to mols of H2 molecules */
new_nmols = c_p->Nmols + (0.5 * c_p->extra_nmols);
c_p->Pressure = new_nmols * GAS_CONST_SI * cell_tempK / c_p->Volume;
c_p->Nmols = new_nmols;
c_p->NmolsH += (0.5 * c_p->extra_nmols);
c_p->Temp = cell_temp;
/*switch off if all H is gone */
if (c_p->NmolsH <= 0.0) {
{ /* protect from excessive messages */
static int switchoff_msg = 0;
if (switchoff_msg < MAX_NUC_MSG) {
fprintf (stderr, "Pore: switched off %i cell %i radius %.5g\n", i, c_p->Cellnum, c_p->Radius);
switchoff_msg++;
}
} /* end protect messages */
c_p->State = PORE_OFF;
c_p->Radius = 0.0;
c_p->Nmols = 0.0;
c_p->NmolsH = 0.0;
c_p->Volume = 0.0;
c_p->Pressure = 0.0;
c_p->EqRad = 0.0;
c_p->FracSol = 0.0;
/* decrement the number of active pores */
sp->sb_npores--;
bp->bb_npores--;
} /*end turn off pore */
break;
case PORE_OFF:
/* do nothing */
break;
default:
fprintf (stderr, "ERROR:pore_multi: default state case activated (%i)\n", c_p->State);
errors = raise (SIGTERM);
exit (2);
break;
} /*end of pore state switch */
/* call routine to put the info in the output list */
trad_pore (bp, c_p, trad_index);
#ifdef T_PORE
{ /* trace one pore */
FILE *dumbfile;
int dumb;
if (i == T_PORE && c_p->State != PORE_NONE) {
dumb = 0;
dumbfile = fopen ("T_Pore.csv", "a");
fprintf (dumbfile, "%.10e,%i, %.10e,%.10e,%.10e,%.10e,%.10e,%.10e,%.10e,%.10e,%.10e,%.10e,%.10e,%.10e\n", cell_temp,
c_p->State, c_p->Radius, c_p->Volume, c_p->EqRad, c_p->Pressure, c_p->Nmols, c_p->NmolsH, c_p->Limrad, cell_fs,
cell_sol, cell_si, cell_satSI, ss);
fclose (dumbfile);
dumb = 0;
if (eq_rad > 3e-5) {
dumb = 0;
}
}
}
#endif
} /* end of NOT_CASTING else */
} /*end of loop thru pores */
/* debug by continuously listing one particular pore */
return (errors);
} /* end of sb_pore_multi */