Add tests for unit cell parameters

2 files changed, 54 insertions, 7 deletions

diff --git a/tests/gradient_panel_move.c b/tests/gradient_panel_move.c
index b3c950ab..46d366d6 100644
--- a/tests/gradient_panel_move.c
+++ b/tests/gradient_panel_move.c
@@ -50,14 +50,32 @@ int main(int argc, char *argv[])
 	int n_wrong_ss = 0;
 	int n_wrong_obsr = 0;
 	int fail = 0;
-	double step = 0.1;  /* Pixels */
+	double step;
 	gsl_matrix **panel_matrices;
 
 	rps = make_test_image(&n_refls, &image);
 	panel_matrices = make_panel_minvs(image.detgeom);
 
 	before = make_dev_list(rps, n_refls, image.detgeom);
+
+	#ifdef MOVE_PANEL
+	step = 0.1;  /* Pixels */
 	image.detgeom->panels[0].THING_TO_MOVE += step;
+	#endif
+
+	#ifdef CHANGE_CELL
+	double asx, asy, asz, bsx, bsy, bsz, csx, csy, csz;
+	UnitCell *cell = crystal_get_cell(image.crystals[0]);
+	step = 0.5e5;
+	cell_get_reciprocal(cell, &asx, &asy, &asz,
+	                          &bsx, &bsy, &bsz,
+	                          &csx, &csy, &csz);
+	THING_TO_MOVE += step;
+	cell_set_reciprocal(cell, asx, asy, asz,
+	                          bsx, bsy, bsz,
+	                          csx, csy, csz);
+	#endif
+
 	update_predictions(image.crystals[0]);
 	after = make_dev_list(rps, n_refls, image.detgeom);
 
@@ -80,13 +98,18 @@ int main(int argc, char *argv[])
 		obs[1] = (after[1][i] - before[1][i]) / step;
 		obs[2] = (after[2][i] - before[2][i]) / step;
 
-		/* Gradient of excitation error w.r.t. panel should be zero */
-		if ( fabs(obs[0]) > 1e-12 ) n_wrong_obsr++;
-		if ( fabs(calc[0]) > 1e-12 ) n_wrong_r++;
-
-		/* Panel gradients should be within tolerance */
+		#ifdef MOVE_PANEL
+		if ( fabs(calc[0]) > 1e-12 ) n_wrong_r++;  /* Should be zero */
+		if ( fabs(obs[0]) > 1e-12 ) n_wrong_obsr++;  /* Should also be zero */
 		if ( fabs(obs[1] - calc[1]) > 1e-3 ) n_wrong_fs++;
 		if ( fabs(obs[2] - calc[2]) > 1e-3 ) n_wrong_ss++;
+		#endif
+
+		#ifdef CHANGE_CELL
+		if ( fabs(obs[0] - calc[0]) > 1e-2 ) n_wrong_r++;
+		if ( fabs(obs[1] - calc[1]) > 1e-8 ) n_wrong_fs++;
+		if ( fabs(obs[2] - calc[2]) > 1e-8 ) n_wrong_ss++;
+		#endif
 
 	}
 
diff --git a/tests/meson.build b/tests/meson.build
index 16c8f3a1..cfaac300 100644
--- a/tests/meson.build
+++ b/tests/meson.build
@@ -106,7 +106,31 @@ foreach name : panel_gradient_tests
                    ['gradient_panel_move.c',
                     'gradient_check_utils.c'],
                    c_args : ['-DTHING_TO_MOVE='+name[1],
-                             '-DTEST_GPARAM='+name[2]],
+                             '-DTEST_GPARAM='+name[2],
+                             '-DMOVE_PANEL=1'],
+                   dependencies : [libcrystfeldep, mdep, gsldep])
+  test(name[0], exe)
+endforeach
+
+
+# Refinement gradient checks, part 2: diffraction physics
+panel_gradient_tests = [['gradient_cell_asx', 'asx', 'GPARAM_ASX'],
+                        ['gradient_cell_asy', 'asy', 'GPARAM_ASY'],
+                        ['gradient_cell_asz', 'asz', 'GPARAM_ASZ'],
+                        ['gradient_cell_bsx', 'bsx', 'GPARAM_BSX'],
+                        ['gradient_cell_bsy', 'bsy', 'GPARAM_BSY'],
+                        ['gradient_cell_bsz', 'bsz', 'GPARAM_BSZ'],
+                        ['gradient_cell_csx', 'csx', 'GPARAM_CSX'],
+                        ['gradient_cell_csy', 'csy', 'GPARAM_CSY'],
+                        ['gradient_cell_csz', 'csz', 'GPARAM_CSZ']]
+
+foreach name : panel_gradient_tests
+  exe = executable(name[0],
+                   ['gradient_panel_move.c',
+                    'gradient_check_utils.c'],
+                   c_args : ['-DTHING_TO_MOVE='+name[1],
+                             '-DTEST_GPARAM='+name[2],
+                             '-DCHANGE_CELL=1'],
                    dependencies : [libcrystfeldep, mdep, gsldep])
   test(name[0], exe)
 endforeach