diff options
| -rw-r--r-- | src/check_hkl.c | 13 | ||||
| -rw-r--r-- | src/compare_hkl.c | 25 | ||||
| -rw-r--r-- | src/get_hkl.c | 8 | ||||
| -rw-r--r-- | src/partial_sim.c | 10 | ||||
| -rw-r--r-- | src/pattern_sim.c | 23 | ||||
| -rw-r--r-- | src/render_hkl.c | 9 |
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; } |