Commit 17a2f23b authored by Thomas White's avatar Thomas White
Browse files

compare_hkl: Configuration

parent c3d72232
......@@ -168,7 +168,7 @@ static void plot_shells(const double *ref1, const double *ref2,
int bin;
/* FIXME: Reflection condition */
// if ( (h==0) && (k==0) && (l%2) ) continue;
if ( (h==0) && (k==0) && (l%2) ) continue;
get_asymm(h, k, l, &hs, &ks, &ls, sym);
if ( lookup_count(counted, hs, ks, ls) ) continue;
......@@ -205,7 +205,7 @@ static void plot_shells(const double *ref1, const double *ref2,
h = it->h; k = it->k; l = it->l;
/* FIXME: Reflection condition */
//if ( (h==0) && (k==0) && (l%2) ) continue;
if ( (h==0) && (k==0) && (l%2) ) continue;
d = resolution(cell, h, k, l) * 2.0;
......@@ -241,7 +241,7 @@ static void plot_shells(const double *ref1, const double *ref2,
h = it->h; k = it->k; l = it->l;
/* FIXME: Reflection condition */
//if ( (h==0) && (k==0) && (l%2) ) continue;
if ( (h==0) && (k==0) && (l%2) ) continue;
d = resolution(cell, h, k, l) * 2.0;
......@@ -259,15 +259,15 @@ static void plot_shells(const double *ref1, const double *ref2,
}
i1 = lookup_intensity(ref1, h, k, l);
if ( i1 < 0.0 ) continue;
f1 = sqrt(i1);
//if ( i1 < 0.0 ) continue;
//f1 = sqrt(i1);
i2 = lookup_intensity(ref2, h, k, l);
if ( i2 < 0.0 ) continue;
f2 = sqrt(i2);
f2 *= scale;
//if ( i2 < 0.0 ) continue;
//f2 = sqrt(i2);
i2 *= scale;
num[bin] += fabs(f1 - f2);
den += (f1 + f2) / 2.0;
num[bin] += fabs(i1 - i2);
den += i1;// + i2) / 2.0;
ctot++;
cts[bin]++;
......@@ -485,8 +485,8 @@ int main(int argc, char *argv[])
pearson);
if ( config_shells ) {
plot_shells(ref1, ref2_transformed, icommon, scale_rdig, cell,
sym, i1, cts1);
plot_shells(ref1, ref2_transformed, icommon, scale_r1i,
cell, sym, i1, cts1);
}
if ( outfile != NULL ) {
......
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