From 38f81ac432e313ed451eceb80c3f36ba6f1008e8 Mon Sep 17 00:00:00 2001 From: Thomas White Date: Tue, 20 Jan 2015 16:10:04 +0100 Subject: Add informational messages when symmetry doesn't match for monoclinic point groups --- src/compare_hkl.c | 25 +++++++++++++++++++------ 1 file changed, 19 insertions(+), 6 deletions(-) (limited to 'src/compare_hkl.c') 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 + * 2010-2015 Thomas White * 2013 Lorenzo Galli * * 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; } -- cgit v1.2.3