aboutsummaryrefslogtreecommitdiff
diff options
context:
space:
mode:
authorThomas White <taw@physics.org>2010-10-15 17:31:22 +0200
committerThomas White <taw@physics.org>2012-02-22 15:27:03 +0100
commit17a2f23b0d4471d7fc881da32b7bff150e1af30d (patch)
treedbc794755ab9663b13b15358040a887e6333ab14
parentc3d72232272bb143e4c68d02566100e6ac903518 (diff)
compare_hkl: Configuration
-rw-r--r--src/compare_hkl.c24
1 files changed, 12 insertions, 12 deletions
diff --git a/src/compare_hkl.c b/src/compare_hkl.c
index fa012236..e9db3e61 100644
--- a/src/compare_hkl.c
+++ b/src/compare_hkl.c
@@ -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 ) {