Add (more) warnings about unique axes

8 files changed, 32 insertions, 6 deletions

diff --git a/libcrystfel/src/symmetry.c b/libcrystfel/src/symmetry.c
index 503078a7..d675fb30 100644
--- a/libcrystfel/src/symmetry.c
+++ b/libcrystfel/src/symmetry.c
@@ -3,12 +3,12 @@
  *
  * Symmetry
  *
- * Copyright © 2012-2014 Deutsches Elektronen-Synchrotron DESY,
+ * Copyright © 2012-2016 Deutsches Elektronen-Synchrotron DESY,
  *                       a research centre of the Helmholtz Association.
  *
  * Authors:
- *   2010-2014 Thomas White <taw@physics.org>
- *   2014      Kenneth Beyerlein <kenneth.beyerlein@desy.de>
+ *   2010-2014,2016 Thomas White <taw@physics.org>
+ *   2014           Kenneth Beyerlein <kenneth.beyerlein@desy.de>
  *
  * This file is part of CrystFEL.
  *
@@ -1088,6 +1088,21 @@ SymOpList *get_pointgroup(const char *sym)
 }
 
 
+void pointgroup_warning(const char *sym)
+{
+	if ( (strcmp(sym, "m") == 0)
+	  || (strcmp(sym, "2/m") == 0)
+	  || (strcmp(sym, "2") == 0) )
+	{
+		ERROR("WARNING: You have specified a monoclinic point group "
+		      "without a unique axis.  The default unique axis is 'c'. "
+		      "If you want unique axis b, append '_uab' to your point "
+		      "group.\n");
+	}
+
+}
+
+
 static void do_op(const IntegerMatrix *op,
                   signed int h, signed int k, signed int l,
                   signed int *he, signed int *ke, signed int *le)
diff --git a/libcrystfel/src/symmetry.h b/libcrystfel/src/symmetry.h
index c29164ef..a61ca96f 100644
--- a/libcrystfel/src/symmetry.h
+++ b/libcrystfel/src/symmetry.h
@@ -3,12 +3,12 @@
  *
  * Symmetry
  *
- * Copyright © 2012-2014 Deutsches Elektronen-Synchrotron DESY,
+ * Copyright © 2012-2016 Deutsches Elektronen-Synchrotron DESY,
  *                       a research centre of the Helmholtz Association.
  *
  * Authors:
- *   2010-2014 Thomas White <taw@physics.org>
- *   2014      Kenneth Beyerlein <kenneth.beyerlein@desy.de>
+ *   2010-2014,2016 Thomas White <taw@physics.org>
+ *   2014           Kenneth Beyerlein <kenneth.beyerlein@desy.de>
  *
  * This file is part of CrystFEL.
  *
@@ -90,6 +90,8 @@ extern void describe_symmetry(const SymOpList *s);
 extern int is_centric(signed int h, signed int k, signed int l,
                       const SymOpList *ops);
 
+extern void pointgroup_warning(const char *sym);
+
 extern void add_symop(SymOpList *ops, IntegerMatrix *m);
 extern SymOpList *parse_symmetry_operations(const char *s);
 extern char *get_matrix_name(const IntegerMatrix *m, int row);
diff --git a/src/ambigator.c b/src/ambigator.c
index 659b17dc..f7837721 100644
--- a/src/ambigator.c
+++ b/src/ambigator.c
@@ -1099,6 +1099,7 @@ int main(int argc, char *argv[])
 	if ( s_sym_str == NULL ) {
 		s_sym_str = strdup("1");
 	}
+	pointgroup_warning(s_sym_str);
 	s_sym = get_pointgroup(s_sym_str);
 	if ( s_sym == NULL ) return 1;
 	free(s_sym_str);
@@ -1113,6 +1114,7 @@ int main(int argc, char *argv[])
 		w_sym = NULL;
 		amb = NULL;
 	} else {
+		pointgroup_warning(w_sym_str);
 		w_sym = get_pointgroup(w_sym_str);
 		free(w_sym_str);
 		if ( w_sym == NULL ) return 1;
diff --git a/src/get_hkl.c b/src/get_hkl.c
index 62c9e608..d6efe747 100644
--- a/src/get_hkl.c
+++ b/src/get_hkl.c
@@ -561,18 +561,21 @@ int main(int argc, char *argv[])
 	}
 
 	if ( holo_str != NULL ) {
+		pointgroup_warning(holo_str);
 		holo = get_pointgroup(holo_str);
 		free(holo_str);
 	} else {
 		holo = NULL;
 	}
 	if ( mero_str != NULL ) {
+		pointgroup_warning(mero_str);
 		mero = get_pointgroup(mero_str);
 		free(mero_str);
 	} else {
 		mero = NULL;
 	}
 	if ( expand_str != NULL ) {
+		pointgroup_warning(expand_str);
 		expand = get_pointgroup(expand_str);
 		free(expand_str);
 	} else {
diff --git a/src/partialator.c b/src/partialator.c
index 9f50620b..03eaee50 100644
--- a/src/partialator.c
+++ b/src/partialator.c
@@ -962,6 +962,7 @@ int main(int argc, char *argv[])
 	}
 
 	if ( sym_str == NULL ) sym_str = strdup("1");
+	pointgroup_warning(sym_str);
 	sym = get_pointgroup(sym_str);
 	free(sym_str);
 
diff --git a/src/pattern_sim.c b/src/pattern_sim.c
index c60b3280..e1e04789 100644
--- a/src/pattern_sim.c
+++ b/src/pattern_sim.c
@@ -533,6 +533,7 @@ int main(int argc, char *argv[])
 	}
 
 	if ( sym_str == NULL ) sym_str = strdup("1");
+	pointgroup_warning(sym_str);
 	sym = get_pointgroup(sym_str);
 	/* sym_str is used below */
 
diff --git a/src/process_hkl.c b/src/process_hkl.c
index 29ef29a1..d2cf640b 100644
--- a/src/process_hkl.c
+++ b/src/process_hkl.c
@@ -692,6 +692,7 @@ int main(int argc, char *argv[])
 	}
 
 	if ( sym_str == NULL ) sym_str = strdup("1");
+	pointgroup_warning(sym_str);
 	sym = get_pointgroup(sym_str);
 	free(sym_str);
 
diff --git a/src/render_hkl.c b/src/render_hkl.c
index f9398c3d..b0dca996 100644
--- a/src/render_hkl.c
+++ b/src/render_hkl.c
@@ -914,6 +914,7 @@ int main(int argc, char *argv[])
 	if ( sym_str == NULL ) {
 		sym_str = strdup("1");
 	}
+	pointgroup_warning(sym_str);
 	sym = get_pointgroup(sym_str);
 	free(sym_str);