diff options
Diffstat (limited to 'src/compare_hkl.c')
| -rw-r--r-- | src/compare_hkl.c | 20 |
1 files changed, 11 insertions, 9 deletions
diff --git a/src/compare_hkl.c b/src/compare_hkl.c index 3d088b92..c61df8c4 100644 --- a/src/compare_hkl.c +++ b/src/compare_hkl.c @@ -83,12 +83,6 @@ static void plot_shells(RefList *list1, double *arr2, double scale, return; } - fh = fopen("shells.dat", "w"); - if ( fh == NULL ) { - ERROR("Couldn't open 'shells.dat'\n"); - return; - } - for ( i=0; i<NBINS; i++ ) { num[i] = 0.0; cts[i] = 0; @@ -228,7 +222,7 @@ static void plot_shells(RefList *list1, double *arr2, double scale, i2 = scale * lookup_intensity(arr2, h, k, l); num[bin] += fabs(i1 - i2); - den += i1; + den += i1 + i2; ctot++; cts[bin]++; @@ -239,12 +233,20 @@ static void plot_shells(RefList *list1, double *arr2, double scale, nout); } + fh = fopen("shells.dat", "w"); + if ( fh == NULL ) { + ERROR("Couldn't open 'shells.dat'\n"); + return; + } + + fprintf(fh, "1/d centre Rsplit / %%\n"); + for ( i=0; i<NBINS; i++ ) { double r, cen; cen = rmins[i] + (rmaxs[i] - rmins[i])/2.0; - r = (num[i]/den)*((double)ctot/cts[i]); - fprintf(fh, "%f %f\n", cen*1.0e-9, r*100.0); + r = (2.0*(num[i]/den)*((double)ctot/cts[i]))/sqrt(2.0); + fprintf(fh, "%10.3f %10.2f\n", cen*1.0e-9, r*100.0); } |