New scaling test

Not just for linear scaling

2 files changed, 67 insertions, 18 deletions

diff --git a/tests/.gitignore b/tests/.gitignore
index 083e0eaa..cac64f7b 100644
--- a/tests/.gitignore
+++ b/tests/.gitignore
@@ -13,4 +13,4 @@ ring_check
 prof2d_check
 ambi_check
 prediction_gradient_check
-linear_scale_check
+scaling_check
diff --git a/tests/linear_scale_check.c b/tests/scaling_check.c
index 7c9e0a9f..96df9cf0 100644
--- a/tests/linear_scale_check.c
+++ b/tests/scaling_check.c
@@ -1,7 +1,7 @@
 /*
- * linear_scale_check.c
+ * scaling_check.c
  *
- * Check that linear scaling works
+ * Check that scaling works
  *
  * Copyright © 2017-2018 Deutsches Elektronen-Synchrotron DESY,
  *                       a research centre of the Helmholtz Association.
@@ -35,14 +35,14 @@
 #include <stdio.h>
 
 #include <reflist.h>
+#include <cell-utils.h>
 
 #include "../src/scaling.h"
 
-int main(int argc, char *argv[])
+int test_scaling(double G, double B, int scaleflags, int do_partials,
+                 gsl_rng *rng)
 {
-	int fail = 0;
 	int i;
-	gsl_rng *rng;
 	Crystal *cr;
 	RefList *list1;
 	RefList *list2;
@@ -52,38 +52,87 @@ int main(int argc, char *argv[])
 	list1 = reflist_new();
 	list2 = reflist_new();
 
-	rng = gsl_rng_alloc(gsl_rng_mt19937);
+	cell = cell_new();
+	cell_set_parameters(cell, 50e-10, 50e-10, 50e-10,
+	                    deg2rad(90), deg2rad(90), deg2rad(90));
 
 	for ( i=0; i<50; i++ ) {
+
 		signed int h, k, l;
 		Reflection *refl1;
 		Reflection *refl2;
-		double intens;
+		double intens, p, s, L;
+
 		h = gsl_rng_uniform_int(rng, 20) - gsl_rng_uniform_int(rng, 40);
 		k = gsl_rng_uniform_int(rng, 20) - gsl_rng_uniform_int(rng, 40);
 		l = gsl_rng_uniform_int(rng, 20) - gsl_rng_uniform_int(rng, 40);
+
 		refl1 = add_refl(list1, h, k, l);
 		refl2 = add_refl(list2, h, k, l);
 		intens =  gsl_rng_uniform(rng);  /* [0,1) */
-		set_intensity(refl1, intens);
-		set_partiality(refl1, 1.0);
-		set_lorentz(refl1, 1.0);
-		set_intensity(refl2, intens*2.0);
+		p = do_partials ? gsl_rng_uniform(rng) : 1.0;
+		L = gsl_rng_uniform(rng);
+
+		s = resolution(cell, h, k, l);
+
+		/* Reference */
+		set_intensity(refl2, intens);
 		set_partiality(refl2, 1.0);
 		set_lorentz(refl2, 1.0);
 		set_redundancy(refl2, 2);
+
+		/* Crystal */
+		set_intensity(refl1, intens * G * exp(-B*s*s) * p / L);
+		set_partiality(refl1, p);
+		set_lorentz(refl1, L);
+
 	}
 
 	cr = crystal_new();
-	cell = cell_new();
-	cell_set_parameters(cell, 50e-10, 50e-10, 50e-10,
-	                    deg2rad(90), deg2rad(90), deg2rad(90));
 	crystal_set_reflections(cr, list1);
 	crystal_set_cell(cr, cell);
 
-	r = scale_one_crystal(cr, list2, SCALE_NO_B);
-	STATUS("Scaling result: %i, G = %f, B = %e\n", r,
-	       crystal_get_osf(cr), crystal_get_Bfac(cr));
+	crystal_set_osf(cr, 999.0);
+	crystal_set_Bfac(cr, 999.0);
+
+	r = scale_one_crystal(cr, list2, scaleflags | SCALE_VERBOSE_ERRORS);
+	STATUS("Scaling result: %i, G = %8.4f, B = %8.4f A^2\n", r,
+	       crystal_get_osf(cr), crystal_get_Bfac(cr)*1e20);
+
+	if ( fabs(G - crystal_get_osf(cr)) > 0.001 ) r = 1;
+	if ( fabs(B - crystal_get_Bfac(cr)) > 0.001e-20 ) r = 1;
+
+	reflist_free(list1);
+	reflist_free(list2);
+	cell_free(cell);
+	crystal_free(cr);
+
+	if ( r ) {
+		STATUS("  (should be: G = %8.4f, B = %8.4f A^2), %s partials\n",
+		       G, B*1e20, do_partials ? "with" : "no");
+	}
+
+	return r;
+}
+
+
+int main(int argc, char *argv[])
+{
+	int fail = 0;
+	gsl_rng *rng;
+
+	rng = gsl_rng_alloc(gsl_rng_mt19937);
+
+	fail += test_scaling(2.0, 0.0, SCALE_NO_B, 0, rng);
+	fail += test_scaling(2.0, 0.0, SCALE_NONE, 0, rng);
+	fail += test_scaling(2.0, 10.0e-20, SCALE_NONE, 0, rng);
+	fail += test_scaling(5.0, 30.0e-20, SCALE_NONE, 0, rng);
+	fail += test_scaling(2.0, 0.0, SCALE_NO_B, 1, rng);
+	fail += test_scaling(2.0, 0.0, SCALE_NONE, 1, rng);
+	fail += test_scaling(2.0, 10.0e-20, SCALE_NONE, 1, rng);
+	fail += test_scaling(5.0, 30.0e-20, SCALE_NONE, 1, rng);
+
+	gsl_rng_free(rng);
 
 	return fail;
 }