diff options
| author | Thomas White <taw@physics.org> | 2010-10-05 20:02:35 +0200 |
|---|---|---|
| committer | Thomas White <taw@physics.org> | 2012-02-22 15:27:01 +0100 |
| commit | a308a13ad39ab0976c3dfdc89e15964b0b9847d1 (patch) | |
| tree | 3bc893bdc11e8375cb8dd82521b5e076f14aa1aa | |
| parent | b56be18e02570926e1cb56170556f4b0a3e2aec0 (diff) | |
compare_hkl: More R vs q
| -rw-r--r-- | src/compare_hkl.c | 32 |
1 files changed, 5 insertions, 27 deletions
diff --git a/src/compare_hkl.c b/src/compare_hkl.c index 00d15e9c..f0e8993e 100644 --- a/src/compare_hkl.c +++ b/src/compare_hkl.c @@ -29,7 +29,7 @@ /* Number of bins for plot of resolution shells */ -#define NBINS (10) +#define NBINS (50) static void show_help(const char *s) @@ -51,10 +51,9 @@ static void plot_shells(const double *ref1, const double *ref2, ReflItemList *items, double scale, UnitCell *cell) { double num[NBINS]; - double den[NBINS]; + double den; double rmin, rmax, rstep; int i; - double dentot; FILE *fh; if ( cell == NULL ) { @@ -70,7 +69,6 @@ static void plot_shells(const double *ref1, const double *ref2, for ( i=0; i<NBINS; i++ ) { num[i] = 0.0; - den[i] = 0.0; } rmin = +INFINITY; @@ -91,27 +89,7 @@ static void plot_shells(const double *ref1, const double *ref2, } rstep = (rmax-rmin) / NBINS; - dentot = 0.0; - for ( i=0; i<num_items(items); i++ ) { - - struct refl_item *it; - signed int h, k, l; - double i1, i2, f1, f2; - - it = get_item(items, i); - h = it->h; k = it->k; l = it->l; - - i1 = lookup_intensity(ref1, h, k, l); - if ( i1 < 0.0 ) continue; - f1 = sqrt(i1); - i2 = lookup_intensity(ref2, h, k, l); - if ( i2 < 0.0 ) continue; - f2 = sqrt(i2); - - dentot += (f1 + f2) / 2.0; - - } - + den = 0.0; for ( i=0; i<num_items(items); i++ ) { struct refl_item *it; @@ -135,7 +113,7 @@ static void plot_shells(const double *ref1, const double *ref2, f2 = sqrt(i2); num[bin] += fabs(f1 - f2); - den[bin] = dentot; + den += (f1 + f2) / 2.0; } @@ -143,7 +121,7 @@ static void plot_shells(const double *ref1, const double *ref2, double r, cen; cen = rmin + rstep*i + rstep/2.0; - r = num[i]/den[i]; + r = num[i]/den; fprintf(fh, "%f %f\n", cen/1.0e-10, r*100.0); } |