diff options
| author | Thomas White <taw@physics.org> | 2010-10-15 17:31:22 +0200 |
|---|---|---|
| committer | Thomas White <taw@physics.org> | 2012-02-22 15:27:03 +0100 |
| commit | 17a2f23b0d4471d7fc881da32b7bff150e1af30d (patch) | |
| tree | dbc794755ab9663b13b15358040a887e6333ab14 | |
| parent | c3d72232272bb143e4c68d02566100e6ac903518 (diff) | |
compare_hkl: Configuration
| -rw-r--r-- | src/compare_hkl.c | 24 |
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 ) { |