New scaling test

Not just for linear scaling

1 files changed, 138 insertions, 0 deletions

diff --git a/tests/scaling_check.c b/tests/scaling_check.c
new file mode 100644
index 00000000..96df9cf0
--- /dev/null
+++ b/tests/scaling_check.c
@@ -0,0 +1,138 @@
+/*
+ * scaling_check.c
+ *
+ * Check that scaling works
+ *
+ * Copyright © 2017-2018 Deutsches Elektronen-Synchrotron DESY,
+ *                       a research centre of the Helmholtz Association.
+ *
+ * Authors:
+ *   2017-2018 Thomas White <taw@physics.org>
+ *
+ * This file is part of CrystFEL.
+ *
+ * CrystFEL is free software: you can redistribute it and/or modify
+ * it under the terms of the GNU General Public License as published by
+ * the Free Software Foundation, either version 3 of the License, or
+ * (at your option) any later version.
+ *
+ * CrystFEL is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+ * GNU General Public License for more details.
+ *
+ * You should have received a copy of the GNU General Public License
+ * along with CrystFEL.  If not, see <http://www.gnu.org/licenses/>.
+ *
+ */
+
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+
+#include <stdlib.h>
+#include <stdio.h>
+
+#include <reflist.h>
+#include <cell-utils.h>
+
+#include "../src/scaling.h"
+
+int test_scaling(double G, double B, int scaleflags, int do_partials,
+                 gsl_rng *rng)
+{
+	int i;
+	Crystal *cr;
+	RefList *list1;
+	RefList *list2;
+	int r;
+	UnitCell *cell;
+
+	list1 = reflist_new();
+	list2 = reflist_new();
+
+	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, 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) */
+		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();
+	crystal_set_reflections(cr, list1);
+	crystal_set_cell(cr, cell);
+
+	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;
+}