Add informational messages when symmetry doesn't match for monoclinic point groups

6 files changed, 66 insertions, 22 deletions

diff --git a/src/check_hkl.c b/src/check_hkl.c
index 69ec34ef..0449c7a9 100644
--- a/src/check_hkl.c
+++ b/src/check_hkl.c
@@ -3,11 +3,11 @@
  *
  * Characterise reflection lists
  *
- * Copyright © 2012-2014 Deutsches Elektronen-Synchrotron DESY,
+ * Copyright © 2012-2015 Deutsches Elektronen-Synchrotron DESY,
  *                       a research centre of the Helmholtz Association.
  *
  * Authors:
- *   2010-2014 Thomas White <taw@physics.org>
+ *   2010-2015 Thomas White <taw@physics.org>
  *
  * This file is part of CrystFEL.
  *
@@ -840,6 +840,10 @@ int main(int argc, char *argv[])
 		return 1;
 	}
 	cell = load_cell_from_file(cellfile);
+	if ( cell == NULL ) {
+		ERROR("Failed to load cell.\n");
+		return 1;
+	}
 	free(cellfile);
 
 	raw_list = read_reflections(file);
@@ -855,6 +859,11 @@ int main(int argc, char *argv[])
 	if ( check_list_symmetry(raw_list, sym) ) {
 		ERROR("The input reflection list does not appear to"
 		      " have symmetry %s\n", symmetry_name(sym));
+		if ( cell_get_lattice_type(cell) == L_MONOCLINIC ) {
+			ERROR("You may need to specify the unique axis in your "
+			      "point group.  The default is unique axis c.\n");
+			ERROR("See 'man crystfel' for more details.\n");
+		}
 		return 1;
 	}
 
diff --git a/src/compare_hkl.c b/src/compare_hkl.c
index 29d0746c..d3f60feb 100644
--- a/src/compare_hkl.c
+++ b/src/compare_hkl.c
@@ -3,11 +3,11 @@
  *
  * Compare reflection lists
  *
- * Copyright © 2012-2014 Deutsches Elektronen-Synchrotron DESY,
+ * Copyright © 2012-2015 Deutsches Elektronen-Synchrotron DESY,
  *                       a research centre of the Helmholtz Association.
  *
  * Authors:
- *   2010-2014 Thomas White <taw@physics.org>
+ *   2010-2015 Thomas White <taw@physics.org>
  *   2013      Lorenzo Galli <lorenzo.galli@desy.de>
  *
  * This file is part of CrystFEL.
@@ -1124,14 +1124,17 @@ int main(int argc, char *argv[])
 	afile = strdup(argv[optind++]);
 	bfile = strdup(argv[optind]);
 
+	if ( shell_file == NULL ) shell_file = strdup("shells.dat");
+
+	cell = load_cell_from_file(cellfile);
 	if ( cellfile == NULL ) {
 		ERROR("You must provide a unit cell.\n");
 		exit(1);
 	}
-
-	if ( shell_file == NULL ) shell_file = strdup("shells.dat");
-
-	cell = load_cell_from_file(cellfile);
+	if ( cell == NULL ) {
+		ERROR("Failed to load cell.\n");
+		return 1;
+	}
 	free(cellfile);
 
 	list1_raw = read_reflections(afile);
@@ -1150,11 +1153,21 @@ int main(int argc, char *argv[])
 	if ( check_list_symmetry(list1_raw, sym) ) {
 		ERROR("The first input reflection list does not appear to"
 		      " have symmetry %s\n", symmetry_name(sym));
+		if ( cell_get_lattice_type(cell) == L_MONOCLINIC ) {
+			ERROR("You may need to specify the unique axis in your "
+			      "point group.  The default is unique axis c.\n");
+			ERROR("See 'man crystfel' for more details.\n");
+		}
 		return 1;
 	}
 	if ( check_list_symmetry(list2_raw, sym) ) {
 		ERROR("The second input reflection list does not appear to"
 		      " have symmetry %s\n", symmetry_name(sym));
+		if ( cell_get_lattice_type(cell) == L_MONOCLINIC ) {
+			ERROR("You may need to specify the unique axis in your "
+			      "point group.  The default is unique axis c.\n");
+			ERROR("See 'man crystfel' for more details.\n");
+		}
 		return 1;
 	}
 
diff --git a/src/get_hkl.c b/src/get_hkl.c
index 52798a89..b1d83c79 100644
--- a/src/get_hkl.c
+++ b/src/get_hkl.c
@@ -3,11 +3,11 @@
  *
  * Small program to manipulate reflection lists
  *
- * Copyright © 2013-2014 Deutsches Elektronen-Synchrotron DESY,
+ * Copyright © 2013-2015 Deutsches Elektronen-Synchrotron DESY,
  *                       a research centre of the Helmholtz Association.
  *
  * Authors:
- *   2009-2014 Thomas White <taw@physics.org>
+ *   2009-2015 Thomas White <taw@physics.org>
  *
  * This file is part of CrystFEL.
  *
@@ -596,6 +596,10 @@ int main(int argc, char *argv[])
 	{
 		ERROR("The input reflection list does not appear to"
 		      " have symmetry %s\n", symmetry_name(mero));
+		ERROR("If your unit cell is monoclinic, you may need to specify"
+		      " the unique axis for your point group.  The default is"
+		      " unique axis c.\n");
+		ERROR("See 'man crystfel' for more details.\n");
 		return 1;
 	}
 
diff --git a/src/partial_sim.c b/src/partial_sim.c
index b8914feb..c0d9aaaa 100644
--- a/src/partial_sim.c
+++ b/src/partial_sim.c
@@ -3,11 +3,11 @@
  *
  * Generate partials for testing scaling
  *
- * Copyright © 2012-2014 Deutsches Elektronen-Synchrotron DESY,
+ * Copyright © 2012-2015 Deutsches Elektronen-Synchrotron DESY,
  *                       a research centre of the Helmholtz Association.
  *
  * Authors:
- *   2011-2014 Thomas White <taw@physics.org>
+ *   2011-2015 Thomas White <taw@physics.org>
  *   2014      Valerio Mariani
  *
  * This file is part of CrystFEL.
@@ -728,6 +728,12 @@ int main(int argc, char *argv[])
 		if ( check_list_symmetry(full, sym) ) {
 			ERROR("The input reflection list does not appear to"
 			      " have symmetry %s\n", symmetry_name(sym));
+			if ( cell_get_lattice_type(cell) == L_MONOCLINIC ) {
+				ERROR("You may need to specify the unique axis "
+				      "in your point group.  The default is "
+				      "unique axis c.\n");
+				ERROR("See 'man crystfel' for more details.\n");
+			}
 			return 1;
 		}
 
diff --git a/src/pattern_sim.c b/src/pattern_sim.c
index aa3192d8..4ee77c19 100644
--- a/src/pattern_sim.c
+++ b/src/pattern_sim.c
@@ -3,11 +3,11 @@
  *
  * Simulate diffraction patterns from small crystals
  *
- * Copyright © 2012-2014 Deutsches Elektronen-Synchrotron DESY,
+ * Copyright © 2012-2015 Deutsches Elektronen-Synchrotron DESY,
  *                       a research centre of the Helmholtz Association.
  *
  * Authors:
- *   2009-2014 Thomas White <taw@physics.org>
+ *   2009-2015 Thomas White <taw@physics.org>
  *   2013-2014 Chun Hong Yoon <chun.hong.yoon@desy.de>
  *   2014      Valerio Mariani
  *   2013      Alexandra Tolstikova
@@ -573,6 +573,12 @@ int main(int argc, char *argv[])
 	}
 	free(spectrum_str);
 
+	/* Load unit cell */
+	input_cell = load_cell_from_file(filename);
+	if ( input_cell == NULL ) {
+		exit(1);
+	}
+
 	if ( intfile == NULL ) {
 
 		/* Gentle reminder */
@@ -606,6 +612,13 @@ int main(int argc, char *argv[])
 		if ( check_list_symmetry(reflections, sym) ) {
 			ERROR("The input reflection list does not appear to"
 			      " have symmetry %s\n", symmetry_name(sym));
+			if ( cell_get_lattice_type(input_cell) == L_MONOCLINIC )
+			{
+				ERROR("You may need to specify the unique axis "
+				      "in your point group.  The default is "
+				      "unique axis c.\n");
+				ERROR("See 'man crystfel' for more details.\n");
+			}
 			return 1;
 		}
 
@@ -622,12 +635,6 @@ int main(int argc, char *argv[])
 	image.bw = bandwidth;
 	image.nsamples = nsamples;
 
-	/* Load unit cell */
-	input_cell = load_cell_from_file(filename);
-	if ( input_cell == NULL ) {
-		exit(1);
-	}
-
 	/* Initialise stuff */
 	image.filename = NULL;
 	image.features = NULL;
diff --git a/src/render_hkl.c b/src/render_hkl.c
index 9013cf01..f9398c3d 100644
--- a/src/render_hkl.c
+++ b/src/render_hkl.c
@@ -3,11 +3,11 @@
  *
  * Draw pretty renderings of reflection lists
  *
- * Copyright © 2012-2014 Deutsches Elektronen-Synchrotron DESY,
+ * Copyright © 2012-2015 Deutsches Elektronen-Synchrotron DESY,
  *                       a research centre of the Helmholtz Association.
  *
  * Authors:
- *   2010-2014 Thomas White <taw@physics.org>
+ *   2010-2015 Thomas White <taw@physics.org>
  *
  * This file is part of CrystFEL.
  *
@@ -1005,6 +1005,11 @@ int main(int argc, char *argv[])
 	if ( check_list_symmetry(list, sym) ) {
 		ERROR("The input reflection list does not appear to"
 		      " have symmetry %s\n", symmetry_name(sym));
+		if ( cell_get_lattice_type(cell) == L_MONOCLINIC ) {
+			ERROR("You may need to specify the unique axis in your "
+			      "point group.  The default is unique axis c.\n");
+			ERROR("See 'man crystfel' for more details.\n");
+		}
 		return 1;
 	}