void init_calc_table0()
{
const int size = g_pot.apot_table.number;
pot_table_t* calc = &g_pot.calc_pot;
pot_table_t* opt = &g_pot.opt_pot;
calc->len =
size * APOT_STEPS + 2 * opt->ncols + g_param.ntypes + g_param.compnodes;
calc->idxlen = APOT_STEPS;
calc->ncols = opt->ncols;
calc->begin = opt->begin;
calc->end = opt->end;
calc->first = (int*)Malloc(size * sizeof(int));
calc->last = (int*)Malloc(size * sizeof(int));
calc->step = (double*)Malloc(size * sizeof(double));
calc->invstep = (double*)Malloc(size * sizeof(double));
calc->xcoord = (double*)Malloc(calc->len * sizeof(double));
calc->table = (double*)Malloc(calc->len * sizeof(double));
calc->d2tab = (double*)Malloc(calc->len * sizeof(double));
calc->idx = (int*)Malloc(calc->len * sizeof(int));
double f = 0;
int x = 0;
/* initialize the g_pot.calc_pot table */
for (int i = 0; i < size; i++) {
double* val = g_pot.apot_table.values[i];
double h = g_pot.apot_table.values[i][g_pot.apot_table.n_par[i] - 1];
calc->table[i * APOT_STEPS + i * 2] = 10e30;
calc->table[i * APOT_STEPS + i * 2 + 1] = 0;
calc->first[i] = (x += 2);
calc->last[i] = (x += APOT_STEPS - 1);
x++;
calc->step[i] = (calc->end[i] - calc->begin[i]) / (APOT_STEPS - 1);
calc->invstep[i] = 1.0 / calc->step[i];
for (int j = 0; j < APOT_STEPS; j++) {
int index = i * APOT_STEPS + (i + 1) * 2 + j;
calc->xcoord[index] = calc->begin[i] + j * calc->step[i];
g_pot.apot_table.fvalue[i](calc->xcoord[index], val, &f);
calc->table[index] =
g_pot.smooth_pot[i]
? f * apot_cutoff(calc->xcoord[index], calc->begin[i], h)
: f;
calc->idx[i * APOT_STEPS + j] = index;
}
}
}
void write_plotpot_pair(pot_table_t* pt, const char* filename)
{
double r = 0.0;
double r_step = 0.0;
// open file
FILE* outfile = fopen(filename, "w");
if (outfile == NULL)
error(1, "Could not open file %s for writing\n", filename);
#if !defined(APOT)
int k = 0;
// write pair data
for (int i = 0; i < g_param.ntypes; i++) {
for (int j = i; j < g_param.ntypes; j++) {
r = pt->begin[k];
r_step = (pt->end[k] - r) / (NPLOT - 1);
for (int l = 0; l < NPLOT - 1; l++) {
fprintf(outfile, "%e %e\n", r, splint_ne(pt, pt->table, k, r));
r += r_step;
}
fprintf(outfile, "%e %e\n\n\n", r, 0.0);
k++;
}
}
#if defined(EAM) || defined(ADP) || defined(MEAM)
for (int i = g_calc.paircol; i < g_calc.paircol + g_param.ntypes; i++) {
r = pt->begin[i];
r_step = (pt->end[i] - pt->begin[i]) / (NPLOT - 1);
for (int l = 0; l < NPLOT - 1; l++) {
fprintf(outfile, "%e %e\n", r, splint_ne(pt, pt->table, i, r));
r += r_step;
}
fprintf(outfile, "%e %e\n\n\n", r, 0.0);
}
for (int i = g_calc.paircol + g_param.ntypes;
i < g_calc.paircol + 2 * g_param.ntypes; i++) {
r = pt->begin[i];
r_step = (pt->end[i] - pt->begin[i]) / (NPLOT - 1);
for (int l = 0; l < NPLOT; l++) {
fprintf(outfile, "%e %e\n", r, splint_ne(pt, pt->table, i, r));
r += r_step;
}
fprintf(outfile, "\n\n\n");
}
#endif // EAM || ADP || MEAM
#if defined(MEAM)
for (int i = g_calc.paircol; i < g_calc.paircol + g_param.ntypes; i++) {
r = pt->begin[i];
r_step = (pt->end[i] - pt->begin[i]) / (NPLOT - 1);
for (int l = 0; l < NPLOT - 1; l++) {
fprintf(outfile, "%e %e\n", r, splint_ne(pt, pt->table, i, r));
r += r_step;
}
fprintf(outfile, "%e %e\n\n\n", r, 0.0);
}
for (int i = g_calc.paircol + g_param.ntypes;
i < g_calc.paircol + 2 * g_param.ntypes; i++) {
r = pt->begin[i];
r_step = (pt->end[i] - pt->begin[i]) / (NPLOT - 1);
for (int l = 0; l < NPLOT; l++) {
fprintf(outfile, "%e %e\n", r, splint_ne(pt, pt->table, i, r));
r += r_step;
}
fprintf(outfile, "\n\n\n");
}
for (int i = g_calc.paircol + 2 * g_param.ntypes;
i < 2 * g_calc.paircol + 2 * g_param.ntypes; i++) {
r = pt->begin[i];
r_step = (pt->end[i] - pt->begin[i]) / (NPLOT - 1);
for (int l = 0; l < NPLOT - 1; l++) {
fprintf(outfile, "%e %e\n", r, splint_ne(pt, pt->table, i, r));
r += r_step;
}
fprintf(outfile, "%e %e\n\n\n", r, 0.0);
}
for (int i = 2 * g_calc.paircol + 2 * g_param.ntypes;
i < 2 * g_calc.paircol + 3 * g_param.ntypes; i++) {
r = pt->begin[i];
r_step = (pt->end[i] - pt->begin[i]) / (NPLOT - 1);
for (int l = 0; l < NPLOT - 1; l++) {
fprintf(outfile, "%e %e\n", r, splint_ne(pt, pt->table, i, r));
r += r_step;
}
fprintf(outfile, "%e %e\n\n\n", r, 0.0);
}
#endif // MEAM
#if defined(ADP)
for (int i = g_calc.paircol + 2 * g_param.ntypes;
i < 2 * (g_calc.paircol + g_param.ntypes); i++) {
r = pt->begin[i];
r_step = (pt->end[i] - r) / (NPLOT - 1);
for (int l = 0; l < NPLOT - 1; l++) {
fprintf(outfile, "%e %e\n", r, splint_ne(pt, pt->table, i, r));
r += r_step;
}
fprintf(outfile, "%e %e\n\n\n", r, 0.0);
}
for (int i = 2 * (g_calc.paircol + g_param.ntypes);
i < 3 * g_calc.paircol + 2 * g_param.ntypes; i++) {
r = pt->begin[i];
r_step = (pt->end[i] - r) / (NPLOT - 1);
for (int l = 0; l < NPLOT - 1; l++) {
fprintf(outfile, "%e %e\n", r, splint_ne(pt, pt->table, i, r));
r += r_step;
}
fprintf(outfile, "%e %e\n\n\n", r, 0.0);
}
#endif // ADP
#else // APOT
for (int i = 0; i < g_pot.apot_table.number; i++) {
r = (g_param.plotmin == 0 ? 0.1 : g_param.plotmin);
r_step = (g_pot.apot_table.end[i] - r) / (NPLOT - 1);
double h = g_pot.apot_table.values[i][g_pot.apot_table.n_par[i] - 1];
for (int j = 0; j < NPLOT; j++) {
double temp = 0.0;
(*g_pot.apot_table.fvalue[i])(r, g_pot.apot_table.values[i], &temp);
if (g_pot.smooth_pot[i])
temp *= apot_cutoff(r, g_pot.apot_table.end[i], h);
if (isnan(temp))
temp = 10e30;
fprintf(outfile, "%e %e\n", r, temp);
r += r_step;
}
if (i != (g_pot.apot_table.number - 1))
fprintf(outfile, "\n\n");
}
#endif // APOT
fclose(outfile);
printf("Potential plotting data written to \t%s\n", filename);
}
