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-rw-r--r--CMakeLists.txt8
-rw-r--r--config.h.cmake.in1
-rw-r--r--config.h.in1
-rw-r--r--libcrystfel/CMakeLists.txt7
-rw-r--r--libcrystfel/config.h.cmake.in1
-rw-r--r--libcrystfel/config.h.in1
-rw-r--r--libcrystfel/meson.build8
-rw-r--r--libcrystfel/src/reflist-utils.c478
-rw-r--r--libcrystfel/src/reflist-utils.h10
-rw-r--r--meson.build8
-rw-r--r--src/gui_export.c460
11 files changed, 522 insertions, 461 deletions
diff --git a/CMakeLists.txt b/CMakeLists.txt
index 7f6d8a72..6cfaab14 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -76,7 +76,6 @@ endif()
pkg_search_module(CAIRO cairo)
pkg_search_module(GDKPIXBUF gdk-pixbuf-2.0)
-pkg_search_module(LIBCCP4 libccp4c)
include(CheckCCompilerFlag)
check_c_compiler_flag("-fdiagnostics-color=always" HAVE_DIAG_COLOR)
@@ -120,7 +119,6 @@ set(HAVE_GDKPIXBUF ${GDKPIXBUF_FOUND})
set(HAVE_GDK ${GDK_FOUND})
set(HAVE_MSGPACK ${MSGPACK_FOUND})
set(HAVE_ZMQ ${ZMQ_FOUND})
-set(HAVE_LIBCCP4 ${LIBCCP4_FOUND})
set(PACKAGE_VERSION ${PROJECT_VERSION})
@@ -405,10 +403,8 @@ if (GTK_FOUND)
add_executable(crystfel ${CRYSTFEL_GUI_SOURCES}
${CMAKE_CURRENT_BINARY_DIR}/version.c)
- target_include_directories(crystfel PRIVATE ${COMMON_INCLUDES} ${GTK_INCLUDE_DIRS}
- ${LIBCCP4_INCLUDES})
- target_link_libraries (crystfel ${COMMON_LIBRARIES} util ${GTK_LIBRARIES}
- ${LIBCCP4_LIBRARIES})
+ target_include_directories(crystfel PRIVATE ${COMMON_INCLUDES} ${GTK_INCLUDE_DIRS})
+ target_link_libraries (crystfel ${COMMON_LIBRARIES} util ${GTK_LIBRARIES})
if (HAVE_SLURM)
target_link_libraries(crystfel slurm)
diff --git a/config.h.cmake.in b/config.h.cmake.in
index a206adda..ff310c7d 100644
--- a/config.h.cmake.in
+++ b/config.h.cmake.in
@@ -10,4 +10,3 @@
#cmakedefine HAVE_MSGPACK
#cmakedefine HAVE_ZMQ
#cmakedefine HAVE_SLURM
-#cmakedefine HAVE_LIBCCP4
diff --git a/config.h.in b/config.h.in
index ba3f42a3..6344497f 100644
--- a/config.h.in
+++ b/config.h.in
@@ -10,4 +10,3 @@
#mesondefine HAVE_MSGPACK
#mesondefine HAVE_ZMQ
#mesondefine HAVE_SLURM
-#mesondefine HAVE_LIBCCP4
diff --git a/libcrystfel/CMakeLists.txt b/libcrystfel/CMakeLists.txt
index baada975..f1bd3c14 100644
--- a/libcrystfel/CMakeLists.txt
+++ b/libcrystfel/CMakeLists.txt
@@ -9,6 +9,7 @@ find_package(FLEX REQUIRED)
find_package(BISON REQUIRED)
find_package(Doxygen)
pkg_search_module(FFTW fftw3)
+pkg_search_module(LIBCCP4 libccp4c)
configure_file(src/libcrystfel-version.c.cmake.in libcrystfel-version.c)
@@ -17,6 +18,7 @@ set(HAVE_FFTW ${FFTW_FOUND})
set(HAVE_XGANDALF ${XGANDALF_FOUND})
set(HAVE_PINKINDEXER ${PINKINDEXER_FOUND})
set(HAVE_FDIP ${FDIP_FOUND})
+set(HAVE_LIBCCP4 ${LIBCCP4_FOUND})
# Recent enough version of zlib?
set(CMAKE_REQUIRED_LIBRARIES "-lz")
@@ -161,6 +163,11 @@ if (CURSES_FOUND)
target_link_libraries(${PROJECT_NAME} PRIVATE ${CURSES_LIBRARIES})
endif (CURSES_FOUND)
+if (LIBCCP4_FOUND)
+ target_include_directories(${PROJECT_NAME} PRIVATE ${LIBCCP4_INCLUDES})
+ target_link_libraries(${PROJECT_NAME} PRIVATE ${LIBCCP4_LIBRARIES})
+endif (LIBCCP4_FOUND)
+
target_compile_options(${PROJECT_NAME} PRIVATE -Wall)
set_target_properties(${PROJECT_NAME} PROPERTIES PUBLIC_HEADER "${LIBCRYSTFEL_HEADERS}")
diff --git a/libcrystfel/config.h.cmake.in b/libcrystfel/config.h.cmake.in
index 7f0dcd94..63211779 100644
--- a/libcrystfel/config.h.cmake.in
+++ b/libcrystfel/config.h.cmake.in
@@ -8,6 +8,7 @@
#cmakedefine HAVE_CURSES
#cmakedefine HAVE_GZBUFFER
#cmakedefine HAVE_GDKPIXBUF
+#cmakedefine HAVE_LIBCCP4
#cmakedefine HAVE_FORKPTY_PTY_H
#cmakedefine HAVE_FORKPTY_UTIL_H
diff --git a/libcrystfel/config.h.in b/libcrystfel/config.h.in
index 1fdd2e13..c00f559e 100644
--- a/libcrystfel/config.h.in
+++ b/libcrystfel/config.h.in
@@ -6,6 +6,7 @@
#mesondefine HAVE_FDIP
#mesondefine HAVE_CURSES
#mesondefine HAVE_GZBUFFER
+#mesondefine HAVE_LIBCCP4
#mesondefine HAVE_FORKPTY_PTY_H
#mesondefine HAVE_FORKPTY_UTIL_H
diff --git a/libcrystfel/meson.build b/libcrystfel/meson.build
index 8b8eb77d..38b8002d 100644
--- a/libcrystfel/meson.build
+++ b/libcrystfel/meson.build
@@ -32,6 +32,11 @@ if fdipdep.found()
conf_data.set10('HAVE_FDIP', 1)
endif
+ccp4dep = dependency('libccp4c', required: false)
+if ccp4dep.found()
+ conf_data.set10('HAVE_LIBCCP4', 1)
+endif
+
libcrystfel_versionc = vcs_tag(input: 'src/libcrystfel-version.c.in',
output: 'libcrystfel-version.c')
@@ -122,7 +127,8 @@ libcrystfel = library('crystfel', [libcrystfel_sources, libcrystfel_versionc],
include_directories : [libcrystfel_includes, libcrystfel_conf_inc],
dependencies : [mdep, utildep, fftwdep, gsldep, zlibdep,
hdf5dep, pthreaddep, ncursesdep,
- xgandalfdep, pinkindexerdep, fdipdep],
+ xgandalfdep, pinkindexerdep, fdipdep,
+ ccp4dep],
install : true)
libcrystfeldep = declare_dependency(include_directories : libcrystfel_includes,
diff --git a/libcrystfel/src/reflist-utils.c b/libcrystfel/src/reflist-utils.c
index 42c3f06d..90f7b91b 100644
--- a/libcrystfel/src/reflist-utils.c
+++ b/libcrystfel/src/reflist-utils.c
@@ -35,6 +35,12 @@
#include <stdio.h>
#include <assert.h>
+#ifdef HAVE_LIBCCP4
+#include <ccp4/cmtzlib.h>
+#include <ccp4/csymlib.h>
+#include <ccp4/ccp4_parser.h>
+#endif
+
#include "reflist.h"
#include "cell.h"
#include "cell-utils.h"
@@ -707,3 +713,475 @@ void reflist_add_command_and_version(RefList *list, int argc, char *argv[])
reflist_add_notes(list, tmp);
free(tmp);
}
+
+
+struct point_group_conversion
+{
+ char centering;
+ const char *crystfel;
+ int friedel;
+
+ int xds_spgnum;
+
+ const char *ccp4;
+};
+
+
+/* Table for converting CrystFEL's knowledge about centering, point group
+ * and unique axis into something that can be recognised by external programs.
+ * If xds_spgnum=0, ccp4=NULL, or something is missing form this table entirely,
+ * it means that there is no way to represent the situation to that program
+ * without re-indexing the dataset. */
+struct point_group_conversion pg_conversions[] = {
+
+ /* Triclinic */
+ {'P', "1", 0, 1, "P 1"},
+ {'P', "-1", 1, 1, "P 1"},
+
+ /* Monoclinic */
+ {'P', "2_uaa", 0, 0, "P211"},
+ {'P', "m_uaa", 0, 0, "Pm11"},
+ {'P', "2/m_uaa", 1, 0, "P211"},
+ {'P', "2_uab", 0, 3, "P121"},
+ {'P', "m_uab", 0, 0, "P1m1"},
+ {'P', "2/m_uab", 1, 3, "P121"},
+ {'P', "2_uac", 0, 0, "P112"},
+ {'P', "m_uac", 0, 0, "P11m"},
+ {'P', "2/m_uac", 1, 0, "P112"},
+ {'P', "2", 0, 0, "P121"}, /* unique axis c */
+ {'P', "m", 0, 0, "P11m"}, /* unique axis c */
+ {'P', "2/m", 1, 0, "P121"}, /* unique axis c */
+
+ {'A', "2_uab", 0, 0, "A121"},
+ {'A', "m_uab", 0, 0, "A1m1"},
+ {'A', "2/m_uab", 1, 0, "A121"},
+ {'A', "2_uac", 0, 0, "A112"},
+ {'A', "m_uac", 0, 0, "A11m"},
+ {'A', "2/m_uac", 1, 0, "A112"},
+ {'A', "2", 0, 0, "A121"}, /* unique axis c */
+ {'A', "m", 0, 0, "A11m"}, /* unique axis c */
+ {'A', "2/m", 1, 0, "A121"}, /* unique axis c */
+
+ {'B', "2_uaa", 0, 0, "B211"},
+ {'B', "m_uaa", 0, 0, "Bm11"},
+ {'B', "2/m_uaa", 1, 0, "B211"},
+ {'B', "2_uac", 0, 0, "B112"},
+ {'B', "m_uac", 0, 0, "B11m"},
+ {'B', "2/m_uac", 1, 0, "B112"},
+ {'B', "2", 0, 0, "B112"}, /* unique axis c */
+ {'B', "m", 0, 0, "B11m"}, /* unique axis c */
+ {'B', "2/m", 1, 0, "B112"}, /* unique axis c */
+
+ {'C', "2_uaa", 0, 0, "C211"},
+ {'C', "m_uaa", 0, 0, "Cm11"},
+ {'C', "2/m_uaa", 1, 0, "C211"},
+ {'C', "2_uab", 0, 5, "C121"},
+ {'C', "m_uab", 0, 0, "C1m1"},
+ {'C', "2/m_uab", 1, 5, "C121"},
+
+ {'I', "2_uaa", 0, 0, "I211"},
+ {'I', "m_uaa", 0, 0, "Im11"},
+ {'I', "2/m_uaa", 1, 0, "I211"},
+ {'I', "2_uab", 0, 0, "I121"},
+ {'I', "m_uab", 0, 0, "I1m1"},
+ {'I', "2/m_uab", 1, 0, "I121"},
+ {'I', "2_uac", 0, 0, "I112"},
+ {'I', "m_uac", 0, 0, "I11m"},
+ {'I', "2/m_uac", 1, 0, "I112"},
+ {'I', "2", 0, 0, "I121"}, /* unique axis c */
+ {'I', "m", 0, 0, "I11m"}, /* unique axis c */
+ {'I', "2/m", 1, 0, "I121"}, /* unique axis c */
+
+ /* Orthorhombic */
+ {'P', "222", 0, 16, "P222"},
+ {'P', "mmm", 1, 16, "P222"},
+ {'P', "mm2", 0, 25, "Pmm2"},
+ {'A', "222", 0, 0, "A222"},
+ {'A', "mmm", 1, 0, "A222"},
+ {'A', "mm2", 0, 38, "Amm2"},
+ {'B', "222", 0, 0, "B222"},
+ {'B', "mmm", 1, 0, "B222"},
+ {'B', "mm2", 0, 0, "Bmm2"},
+ {'C', "222", 0, 21, "C222"},
+ {'C', "mmm", 1, 21, "C222"},
+ {'C', "mm2", 0, 35, "Cmm2"},
+ {'F', "222", 0, 22, "F222"},
+ {'F', "mmm", 1, 22, "F222"},
+ {'F', "mm2", 0, 42, "Fmm2"},
+ {'I', "222", 0, 23, "I222"},
+ {'I', "mmm", 1, 23, "I222"},
+ {'I', "mm2", 0, 45, "Imm2"},
+
+ /* Tetragonal */
+ {'P', "4", 0, 75, "P4"}, /* unique axis c */
+ {'P', "4/m", 1, 75, "P4"}, /* unique axis c */
+ {'P', "422", 0, 89, "P422"}, /* unique axis c */
+ {'P', "4/mmm", 1, 89, "P422"}, /* unique axis c */
+ {'P', "4mm", 0, 99, "P4mm"}, /* unique axis c */
+ {'P', "-4", 0, 81, "P-4"}, /* unique axis c */
+ {'P', "-42m", 0, 111, "P-42m"}, /* unique axis c */
+ {'P', "-4m2", 0, 115, "P-4m2"}, /* unique axis c */
+ {'P', "4_uac", 0, 75, "P4"},
+ {'P', "4/m_uac", 1, 75, "P4"},
+ {'P', "422_uac", 0, 89, "P422"},
+ {'P', "4/mmm_uac", 1, 89, "P422"},
+ {'P', "4mm_uac", 0, 99, "P4mm"},
+ {'P', "-4_uac", 0, 81, "P-4"},
+ {'P', "-42m_uac", 0, 111, "P-42m"},
+ {'P', "-4m2_uac", 0, 115, "P-4m2"},
+ {'I', "4", 0, 79, "I4"}, /* unique axis c */
+ {'I', "4/m", 1, 79, "I4"}, /* unique axis c */
+ {'I', "422", 0, 97, "I422"}, /* unique axis c */
+ {'I', "4/mmm", 1, 97, "I422"}, /* unique axis c */
+ {'I', "4mm", 0, 107, "I4mm"}, /* unique axis c */
+ {'I', "-4", 0, 82, "I-4"}, /* unique axis c */
+ {'I', "-42m", 0, 121, "I-42m"}, /* unique axis c */
+ {'I', "-4m2", 0, 119, "I-4m2"}, /* unique axis c */
+ {'I', "4_uac", 0, 79, "I4"},
+ {'I', "4/m_uac", 1, 79, "I4"},
+ {'I', "422_uac", 0, 97, "I422"},
+ {'I', "4/mmm_uac", 1, 97, "I422"},
+ {'I', "4mm_uac", 0, 107, "I4mm"},
+ {'I', "-4_uac", 0, 82, "I-4"},
+ {'I', "-42m_uac", 0, 121, "I-42m"},
+ {'I', "-4m2_uac", 0, 119, "I-4m2"},
+
+ /* Trigonal (rhombohedral) */
+ {'R', "3_R", 0, 0, "R3:R"},
+ {'R', "-3_R", 1, 0, "R3:R"},
+ {'R', "32_R", 0, 0, "R32:R"},
+ {'R', "-3m_R", 1, 0, "R32:R"},
+ {'R', "3m_R", 0, 0, "R3m:R"},
+
+ /* Trigonal (rhombohedral on hexagonal axes) */
+ {'H', "3_H", 0, 146, "R3:H"},
+ {'H', "-3_H", 1, 146, "R3:H"},
+ {'H', "32_H", 0, 155, "R3:H"},
+ {'H', "-3m_H", 1, 155, "R3:H"},
+ {'H', "3m_H", 0, 0, "R3m:H"},
+
+ /* Trigonal (hexagonal) */
+ {'P', "3_H", 0, 143, "P3"},
+ {'P', "-3_H", 1, 143, "P3"},
+ {'P', "312_H", 0, 149, "P312"},
+ {'P', "-31m_H", 1, 149, "P312"},
+ {'P', "321_H", 0, 150, "P321"},
+ {'P', "-3m1_H", 1, 150, "P321"},
+ {'P', "3m1_H", 0, 156, "P3m1"},
+ {'P', "31m_H", 0, 157, "P31m"},
+
+ /* Hexagonal */
+ {'P', "6", 0, 168, "P6"},
+ {'P', "6/m", 1, 168, "P6"},
+ {'P', "622", 0, 177, "P622"},
+ {'P', "6/mmm", 1, 177, "P622"},
+ {'P', "6mm", 0, 177, "P6mm"},
+ {'P', "-6m2", 0, 187, "P-6m2"},
+ {'P', "-62m", 0, 189, "P-62m"},
+
+ /* Cubic */
+ {'P', "23", 0, 195, "P23"},
+ {'P', "m-3", 1, 195, "P23"},
+ {'P', "432", 0, 207, "P432"},
+ {'P', "m-3m", 1, 207, "P432"},
+ {'P', "-43m", 0, 215, "P -4 3 m"},
+ {'I', "23", 0, 197, "I23"},
+ {'I', "m-3", 1, 197, "I23"},
+ {'I', "432", 0, 211, "I432"},
+ {'I', "m-3m", 1, 211, "I432"},
+ {'I', "-43m", 0, 217, "I -4 3 m"},
+ {'F', "23", 0, 196, "F23"},
+ {'F', "m-3", 1, 196, "F23"},
+ {'F', "432", 0, 209, "F432"},
+ {'F', "m-3m", 1, 209, "F432"},
+ {'F', "-43m", 0, 216, "F -4 3 m"},
+
+ {'*', NULL, 0, 0, NULL}
+};
+
+
+static int space_group_for_xds(const char *sym_str, char cen)
+{
+ int i = 0;
+ do {
+ if ( (pg_conversions[i].centering == cen)
+ && (strcmp(sym_str, pg_conversions[i].crystfel) == 0) )
+ {
+ return pg_conversions[i].xds_spgnum;
+ }
+ i++;
+ } while (pg_conversions[i].centering != '*');
+
+ ERROR("Couldn't derive XDS representation of symmetry.\n");
+ return 0;
+}
+
+
+#ifdef HAVE_LIBCCP4
+static const char *space_group_for_mtz(const char *sym_str, char cen)
+{
+ int i = 0;
+ do {
+ if ( (pg_conversions[i].centering == cen)
+ && (strcmp(sym_str, pg_conversions[i].crystfel) == 0) )
+ {
+ return pg_conversions[i].ccp4;
+ }
+ i++;
+ } while (pg_conversions[i].centering != '*');
+
+ ERROR("Couldn't derive CCP4 representation of symmetry.\n");
+ return NULL;
+}
+#endif
+
+
+int write_to_xds(RefList *reflist,
+ SymOpList *sym,
+ UnitCell *cell,
+ double min_res,
+ double max_res,
+ const char *filename)
+{
+ FILE *fh;
+ RefListIterator *iter;
+ Reflection *refl;
+ double a, b, c, al, be,ga;
+ int spg;
+
+ cell_get_parameters(cell, &a, &b, &c, &al, &be, &ga);
+
+ spg = space_group_for_xds(symmetry_name(sym),
+ cell_get_centering(cell));
+ if ( spg == 0 ) return 1;
+
+ fh = fopen(filename, "w");
+ if ( fh == NULL ) return 1;
+
+ fprintf(fh, "!FORMAT=XDS_ASCII MERGE=TRUE FRIEDEL'S_LAW=%s\n",
+ is_centrosymmetric(sym) ? "TRUE" : "FALSE");
+ fprintf(fh, "!SPACE_GROUP_NUMBER=%i\n", spg);
+ fprintf(fh, "!UNIT_CELL_CONSTANT= %.2f %.2f %.2f %.2f %.2f %.2f\n",
+ a*1e10, b*1e10, c*1e10, rad2deg(al), rad2deg(be), rad2deg(ga));
+ fprintf(fh, "!NUMBER_OF_ITEMS_IN_EACH_DATA_RECORD=5\n");
+ fprintf(fh, "!ITEM_H=1\n");
+ fprintf(fh, "!ITEM_K=2\n");
+ fprintf(fh, "!ITEM_L=3\n");
+ fprintf(fh, "!ITEM_IOBS=4\n");
+ fprintf(fh, "!ITEM_SIGMA(IOBS)=5\n");
+ fprintf(fh, "!END_OF_HEADER\n");
+
+ for ( refl = first_refl(reflist, &iter);
+ refl != NULL;
+ refl = next_refl(refl, iter) )
+ {
+ signed int h, k, l;
+ double one_over_d;
+
+ get_indices(refl, &h, &k, &l);
+
+ one_over_d = 2.0*resolution(cell, h, k, l);
+ if ( (one_over_d > min_res) && (one_over_d < max_res) ) {
+
+ fprintf(fh, "%6i %6i %6i %9.2f %9.2f\n",
+ h, k, l,
+ get_intensity(refl),
+ get_esd_intensity(refl));
+
+ }
+ }
+
+ fprintf(fh, "!END_OF_DATA\n");
+
+ fclose(fh);
+ return 0;
+}
+
+
+#ifdef HAVE_LIBCCP4
+static CCP4SPG *add_mtz_symmetry_header(MTZ *mtz, const char *spg_name)
+{
+ CCP4SPG *spg;
+ float rsymx[192][4][4];
+ char ltypex[2];
+ int i;
+
+ spg = ccp4spg_load_by_spgname(spg_name);
+ if ( spg == NULL ) {
+ ERROR("Couldn't look up CCP4 space group '%s'\n", spg_name);
+ return NULL;
+ }
+
+ for ( i=0; i<spg->nsymop; i++ ) {
+ rotandtrn_to_mat4(rsymx[i], spg->symop[i]);
+ }
+ ltypex[0] = spg->symbol_old[0];
+ ltypex[1] = '\0';
+
+ ccp4_lwsymm(mtz, spg->nsymop, spg->nsymop_prim,
+ rsymx, ltypex, spg->spg_ccp4_num, spg->symbol_old,
+ spg->point_group);
+
+ return spg;
+}
+#endif
+
+
+int write_to_mtz(RefList *reflist,
+ SymOpList *sym,
+ UnitCell *cell,
+ double min_res,
+ double max_res,
+ const char *filename,
+ const char *dataset_name)
+{
+#ifdef HAVE_LIBCCP4
+ MTZ *mtz;
+ MTZXTAL *cr;
+ MTZSET *ds;
+ MTZCOL *columns[7];
+ double a, b, c, al, be, ga;
+ int r;
+ char tmp[128];
+ float cellp[6];
+ int refl_i;
+ Reflection *refl;
+ RefListIterator *iter;
+ CCP4SPG *spg;
+ const char *spg_name;
+
+ spg_name = space_group_for_mtz(symmetry_name(sym),
+ cell_get_centering(cell));
+ if ( spg_name == NULL ) {
+ reflist_free(reflist);
+ return 1;
+ }
+
+ mtz = MtzMalloc(0, 0);
+
+ snprintf(tmp, 128, "Data exported via CrystFEL version %s",
+ libcrystfel_version_string());
+ ccp4_lwtitl(mtz, tmp, 0);
+
+ mtz->refs_in_memory = 0;
+ mtz->fileout = MtzOpenForWrite(filename);
+
+ spg = add_mtz_symmetry_header(mtz, spg_name);
+ if ( spg == NULL ) {
+ return 1;
+ }
+
+ cell_get_parameters(cell, &a, &b, &c, &al, &be, &ga);
+ cellp[0] = a*1e10;
+ cellp[1] = b*1e10;
+ cellp[2] = c*1e10;
+ cellp[3] = rad2deg(al);
+ cellp[4] = rad2deg(be);
+ cellp[5] = rad2deg(ga);
+
+ /* FIXME: Proposed labelling:
+ * title = as above
+ * project = basename of folder containing crystfel.project
+ * crystal = name of indexing results run
+ * dataset = name of merge results run */
+ cr = MtzAddXtal(mtz, "Crystal_name", "Project_name", cellp);
+ ds = MtzAddDataset(mtz, cr, dataset_name, 0.0);
+ columns[0] = MtzAddColumn(mtz, ds, "H", "H");
+ columns[1] = MtzAddColumn(mtz, ds, "K", "H");
+ columns[2] = MtzAddColumn(mtz, ds, "L", "H");
+ columns[3] = MtzAddColumn(mtz, ds, "I+", "J");
+ columns[4] = MtzAddColumn(mtz, ds, "SIGI+", "Q");
+ columns[5] = MtzAddColumn(mtz, ds, "I-", "J");
+ columns[6] = MtzAddColumn(mtz, ds, "SIGI-", "Q");
+
+ refl_i = 1;
+ for ( refl = first_refl(reflist, &iter);
+ refl != NULL;
+ refl = next_refl(refl, iter) )
+ {
+ signed int h, k, l;
+ double one_over_d;
+ int isym;
+
+ get_indices(refl, &h, &k, &l);
+
+ one_over_d = 2.0*resolution(cell, h, k, l);
+ if ( (one_over_d > min_res) && (one_over_d < max_res) ) {
+
+ float refldata[7];
+ signed int nh, nk, nl;
+ signed int fh, fk, fl;
+ Reflection *friedel;
+ Reflection *refl_plus;
+ Reflection *refl_minus;
+
+ /* Look for Friedel partner */
+ if ( find_equiv_in_list(reflist, -h, -k, -l,
+ sym, &fh, &fk, &fl) )
+ {
+ friedel = find_refl(reflist, fh, fk, fl);
+ } else {
+ friedel = NULL;
+ }
+
+ /* Move to CCP4's idea of the ASU */
+ isym = ccp4spg_put_in_asu(spg, h, k, l, &nh, &nk, &nl);
+
+ /* Ok, do we have an I+ or an I- ? */
+ if ( is_odd(isym) ) {
+ /* I+ */
+ refl_plus = refl;
+ refl_minus = friedel;
+ } else {
+ /* I- */
+ refl_minus = refl;
+ refl_plus = friedel;
+ }
+
+ /* If we are looking at an I-, only write it out now
+ * if the corresponding I+ if not in 'reflist'.
+ * If I+ is present, then this I- will get written when
+ * the Friedel pair is processed. */
+ if ( !is_odd(isym) && (refl_plus != NULL) ) continue;
+
+ refldata[0] = nh;
+ refldata[1] = nk;
+ refldata[2] = nl;
+ if ( refl_plus != NULL ) {
+ refldata[3] = get_intensity(refl_plus);
+ refldata[4] = get_esd_intensity(refl_plus);
+ } else {
+ refldata[3] = NAN;
+ refldata[4] = NAN;
+ }
+ if ( refl_minus != NULL ) {
+ refldata[5] = get_intensity(refl_minus);
+ refldata[6] = get_esd_intensity(refl_minus);
+ } else {
+ refldata[5] = NAN;
+ refldata[6] = NAN;
+ }
+
+ ccp4_lwrefl(mtz, refldata, columns, 7, refl_i++);
+
+ }
+ }
+
+ r = MtzPut(mtz, " ");
+ ccp4spg_free(&spg);
+ MtzFree(mtz);
+ return 1-r; /* Yes, really. MtzPut return values are backwards */
+#else
+ return 1;
+#endif
+}
+
+
+int libcrystfel_can_write_mtz()
+{
+#ifdef HAVE_LIBCCP4
+ return 1;
+#else
+ return 0;
+#endif
+}
diff --git a/libcrystfel/src/reflist-utils.h b/libcrystfel/src/reflist-utils.h
index f5177cee..bd60c642 100644
--- a/libcrystfel/src/reflist-utils.h
+++ b/libcrystfel/src/reflist-utils.h
@@ -79,6 +79,16 @@ extern void free_contribs(RefList *list);
extern void reflist_add_command_and_version(RefList *list,
int argcv, char *argv[]);
+extern int write_to_mtz(RefList *reflist, SymOpList *sym, UnitCell *cell,
+ double min_res, double max_res,
+ const char *filename, const char *dataset_name);
+
+extern int write_to_xds(RefList *reflist, SymOpList *sym, UnitCell *cell,
+ double min_res, double max_res, const char *filename);
+
+
+extern int libcrystfel_can_write_mtz(void);
+
#ifdef __cplusplus
}
#endif
diff --git a/meson.build b/meson.build
index da524d0c..12b601c0 100644
--- a/meson.build
+++ b/meson.build
@@ -94,11 +94,6 @@ if cc.has_function('clock_gettime', prefix : '#include <time.h>')
conf_data.set10('HAVE_CLOCK_GETTIME', 1)
endif
-ccp4dep = dependency('libccp4c', required: false)
-if ccp4dep.found()
- conf_data.set10('HAVE_LIBCCP4', 1)
-endif
-
# ************************ libcrystfel (subdir) ************************
subdir('libcrystfel')
@@ -240,8 +235,7 @@ if gtkdep.found()
executable('crystfel', gui_sources,
- dependencies : [mdep, libcrystfeldep, gtkdep, gsldep, slurmdep,
- ccp4dep],
+ dependencies : [mdep, libcrystfeldep, gtkdep, gsldep, slurmdep],
install : true,
install_rpath: '$ORIGIN/../lib64/:$ORIGIN/../lib')
diff --git a/src/gui_export.c b/src/gui_export.c
index c3499827..50bd126c 100644
--- a/src/gui_export.c
+++ b/src/gui_export.c
@@ -36,12 +36,6 @@
#include <gtk/gtk.h>
#include <assert.h>
-#ifdef HAVE_LIBCCP4
-#include <ccp4/cmtzlib.h>
-#include <ccp4/csymlib.h>
-#include <ccp4/ccp4_parser.h>
-#endif
-
#include <utils.h>
#include <reflist-utils.h>
#include <cell-utils.h>
@@ -65,242 +59,14 @@ struct export_window
};
-struct point_group_conversion
-{
- char centering;
- const char *crystfel;
- int friedel;
-
- int xds_spgnum;
-
- const char *ccp4;
-};
-
-
-/* Table for converting CrystFEL's knowledge about centering, point group
- * and unique axis into something that can be recognised by external programs.
- * If xds_spgnum=0, ccp4=NULL, or something is missing form this table entirely,
- * it means that there is no way to represent the situation to that program
- * without re-indexing the dataset. */
-struct point_group_conversion pg_conversions[] = {
-
- /* Triclinic */
- {'P', "1", 0, 1, "P 1"},
- {'P', "-1", 1, 1, "P 1"},
-
- /* Monoclinic */
- {'P', "2_uaa", 0, 0, "P211"},
- {'P', "m_uaa", 0, 0, "Pm11"},
- {'P', "2/m_uaa", 1, 0, "P211"},
- {'P', "2_uab", 0, 3, "P121"},
- {'P', "m_uab", 0, 0, "P1m1"},
- {'P', "2/m_uab", 1, 3, "P121"},
- {'P', "2_uac", 0, 0, "P112"},
- {'P', "m_uac", 0, 0, "P11m"},
- {'P', "2/m_uac", 1, 0, "P112"},
- {'P', "2", 0, 0, "P121"}, /* unique axis c */
- {'P', "m", 0, 0, "P11m"}, /* unique axis c */
- {'P', "2/m", 1, 0, "P121"}, /* unique axis c */
-
- {'A', "2_uab", 0, 0, "A121"},
- {'A', "m_uab", 0, 0, "A1m1"},
- {'A', "2/m_uab", 1, 0, "A121"},
- {'A', "2_uac", 0, 0, "A112"},
- {'A', "m_uac", 0, 0, "A11m"},
- {'A', "2/m_uac", 1, 0, "A112"},
- {'A', "2", 0, 0, "A121"}, /* unique axis c */
- {'A', "m", 0, 0, "A11m"}, /* unique axis c */
- {'A', "2/m", 1, 0, "A121"}, /* unique axis c */
-
- {'B', "2_uaa", 0, 0, "B211"},
- {'B', "m_uaa", 0, 0, "Bm11"},
- {'B', "2/m_uaa", 1, 0, "B211"},
- {'B', "2_uac", 0, 0, "B112"},
- {'B', "m_uac", 0, 0, "B11m"},
- {'B', "2/m_uac", 1, 0, "B112"},
- {'B', "2", 0, 0, "B112"}, /* unique axis c */
- {'B', "m", 0, 0, "B11m"}, /* unique axis c */
- {'B', "2/m", 1, 0, "B112"}, /* unique axis c */
-
- {'C', "2_uaa", 0, 0, "C211"},
- {'C', "m_uaa", 0, 0, "Cm11"},
- {'C', "2/m_uaa", 1, 0, "C211"},
- {'C', "2_uab", 0, 5, "C121"},
- {'C', "m_uab", 0, 0, "C1m1"},
- {'C', "2/m_uab", 1, 5, "C121"},
-
- {'I', "2_uaa", 0, 0, "I211"},
- {'I', "m_uaa", 0, 0, "Im11"},
- {'I', "2/m_uaa", 1, 0, "I211"},
- {'I', "2_uab", 0, 0, "I121"},
- {'I', "m_uab", 0, 0, "I1m1"},
- {'I', "2/m_uab", 1, 0, "I121"},
- {'I', "2_uac", 0, 0, "I112"},
- {'I', "m_uac", 0, 0, "I11m"},
- {'I', "2/m_uac", 1, 0, "I112"},
- {'I', "2", 0, 0, "I121"}, /* unique axis c */
- {'I', "m", 0, 0, "I11m"}, /* unique axis c */
- {'I', "2/m", 1, 0, "I121"}, /* unique axis c */
-
- /* Orthorhombic */
- {'P', "222", 0, 16, "P222"},
- {'P', "mmm", 1, 16, "P222"},
- {'P', "mm2", 0, 25, "Pmm2"},
- {'A', "222", 0, 0, "A222"},
- {'A', "mmm", 1, 0, "A222"},
- {'A', "mm2", 0, 38, "Amm2"},
- {'B', "222", 0, 0, "B222"},
- {'B', "mmm", 1, 0, "B222"},
- {'B', "mm2", 0, 0, "Bmm2"},
- {'C', "222", 0, 21, "C222"},
- {'C', "mmm", 1, 21, "C222"},
- {'C', "mm2", 0, 35, "Cmm2"},
- {'F', "222", 0, 22, "F222"},
- {'F', "mmm", 1, 22, "F222"},
- {'F', "mm2", 0, 42, "Fmm2"},
- {'I', "222", 0, 23, "I222"},
- {'I', "mmm", 1, 23, "I222"},
- {'I', "mm2", 0, 45, "Imm2"},
-
- /* Tetragonal */
- {'P', "4", 0, 75, "P4"}, /* unique axis c */
- {'P', "4/m", 1, 75, "P4"}, /* unique axis c */
- {'P', "422", 0, 89, "P422"}, /* unique axis c */
- {'P', "4/mmm", 1, 89, "P422"}, /* unique axis c */
- {'P', "4mm", 0, 99, "P4mm"}, /* unique axis c */
- {'P', "-4", 0, 81, "P-4"}, /* unique axis c */
- {'P', "-42m", 0, 111, "P-42m"}, /* unique axis c */
- {'P', "-4m2", 0, 115, "P-4m2"}, /* unique axis c */
- {'P', "4_uac", 0, 75, "P4"},
- {'P', "4/m_uac", 1, 75, "P4"},
- {'P', "422_uac", 0, 89, "P422"},
- {'P', "4/mmm_uac", 1, 89, "P422"},
- {'P', "4mm_uac", 0, 99, "P4mm"},
- {'P', "-4_uac", 0, 81, "P-4"},
- {'P', "-42m_uac", 0, 111, "P-42m"},
- {'P', "-4m2_uac", 0, 115, "P-4m2"},
- {'I', "4", 0, 79, "I4"}, /* unique axis c */
- {'I', "4/m", 1, 79, "I4"}, /* unique axis c */
- {'I', "422", 0, 97, "I422"}, /* unique axis c */
- {'I', "4/mmm", 1, 97, "I422"}, /* unique axis c */
- {'I', "4mm", 0, 107, "I4mm"}, /* unique axis c */
- {'I', "-4", 0, 82, "I-4"}, /* unique axis c */
- {'I', "-42m", 0, 121, "I-42m"}, /* unique axis c */
- {'I', "-4m2", 0, 119, "I-4m2"}, /* unique axis c */
- {'I', "4_uac", 0, 79, "I4"},
- {'I', "4/m_uac", 1, 79, "I4"},
- {'I', "422_uac", 0, 97, "I422"},
- {'I', "4/mmm_uac", 1, 97, "I422"},
- {'I', "4mm_uac", 0, 107, "I4mm"},
- {'I', "-4_uac", 0, 82, "I-4"},
- {'I', "-42m_uac", 0, 121, "I-42m"},
- {'I', "-4m2_uac", 0, 119, "I-4m2"},
-
- /* Trigonal (rhombohedral) */
- {'R', "3_R", 0, 0, "R3:R"},
- {'R', "-3_R", 1, 0, "R3:R"},
- {'R', "32_R", 0, 0, "R32:R"},
- {'R', "-3m_R", 1, 0, "R32:R"},
- {'R', "3m_R", 0, 0, "R3m:R"},
-
- /* Trigonal (rhombohedral on hexagonal axes) */
- {'H', "3_H", 0, 146, "R3:H"},
- {'H', "-3_H", 1, 146, "R3:H"},
- {'H', "32_H", 0, 155, "R3:H"},
- {'H', "-3m_H", 1, 155, "R3:H"},
- {'H', "3m_H", 0, 0, "R3m:H"},
-
- /* Trigonal (hexagonal) */
- {'P', "3_H", 0, 143, "P3"},
- {'P', "-3_H", 1, 143, "P3"},
- {'P', "312_H", 0, 149, "P312"},
- {'P', "-31m_H", 1, 149, "P312"},
- {'P', "321_H", 0, 150, "P321"},
- {'P', "-3m1_H", 1, 150, "P321"},
- {'P', "3m1_H", 0, 156, "P3m1"},
- {'P', "31m_H", 0, 157, "P31m"},
-
- /* Hexagonal */
- {'P', "6", 0, 168, "P6"},
- {'P', "6/m", 1, 168, "P6"},
- {'P', "622", 0, 177, "P622"},
- {'P', "6/mmm", 1, 177, "P622"},
- {'P', "6mm", 0, 177, "P6mm"},
- {'P', "-6m2", 0, 187, "P-6m2"},
- {'P', "-62m", 0, 189, "P-62m"},
-
- /* Cubic */
- {'P', "23", 0, 195, "P23"},
- {'P', "m-3", 1, 195, "P23"},
- {'P', "432", 0, 207, "P432"},
- {'P', "m-3m", 1, 207, "P432"},
- {'P', "-43m", 0, 215, "P -4 3 m"},
- {'I', "23", 0, 197, "I23"},
- {'I', "m-3", 1, 197, "I23"},
- {'I', "432", 0, 211, "I432"},
- {'I', "m-3m", 1, 211, "I432"},
- {'I', "-43m", 0, 217, "I -4 3 m"},
- {'F', "23", 0, 196, "F23"},
- {'F', "m-3", 1, 196, "F23"},
- {'F', "432", 0, 209, "F432"},
- {'F', "m-3m", 1, 209, "F432"},
- {'F', "-43m", 0, 216, "F -4 3 m"},
-
- {'*', NULL, 0, 0, NULL}
-};
-
-
-static int space_group_for_xds(const char *sym_str, char cen)
-{
- int i = 0;
- do {
- if ( (pg_conversions[i].centering == cen)
- && (strcmp(sym_str, pg_conversions[i].crystfel) == 0) )
- {
- return pg_conversions[i].xds_spgnum;
- }
- i++;
- } while (pg_conversions[i].centering != '*');
-
- ERROR("Couldn't derive XDS representation of symmetry.\n");
- return 0;
-}
-
-
-#ifdef HAVE_LIBCCP4
-static const char *space_group_for_mtz(const char *sym_str, char cen)
-{
- int i = 0;
- do {
- if ( (pg_conversions[i].centering == cen)
- && (strcmp(sym_str, pg_conversions[i].crystfel) == 0) )
- {
- return pg_conversions[i].ccp4;
- }
- i++;
- } while (pg_conversions[i].centering != '*');
-
- ERROR("Couldn't derive CCP4 representation of symmetry.\n");
- return NULL;
-}
-#endif
-
-
static int export_to_xds(struct gui_merge_result *result,
const char *filename, UnitCell *cell,
double min_res, double max_res)
{
- FILE *fh;
RefList *reflist;
- RefListIterator *iter;
- Reflection *refl;
- double a, b, c, al, be,ga;
char *sym_str;
SymOpList *sym;
- int spg;
-
- fh = fopen(filename, "w");
- if ( fh == NULL ) return 1;
+ int r;
reflist = read_reflections_2(result->hkl, &sym_str);
if ( reflist == NULL ) return 1;
@@ -309,104 +75,24 @@ static int export_to_xds(struct gui_merge_result *result,
sym = get_pointgroup(sym_str);
if ( sym == NULL ) return 1;
- cell_get_parameters(cell, &a, &b, &c, &al, &be, &ga);
-
- spg = space_group_for_xds(sym_str, cell_get_centering(cell));
- if ( spg == 0 ) return 1;
-
- fprintf(fh, "!FORMAT=XDS_ASCII MERGE=TRUE FRIEDEL'S_LAW=%s\n",
- is_centrosymmetric(sym) ? "TRUE" : "FALSE");
- fprintf(fh, "!SPACE_GROUP_NUMBER=%i\n", spg);
- fprintf(fh, "!UNIT_CELL_CONSTANT= %.2f %.2f %.2f %.2f %.2f %.2f\n",
- a*1e10, b*1e10, c*1e10, rad2deg(al), rad2deg(be), rad2deg(ga));
- fprintf(fh, "!NUMBER_OF_ITEMS_IN_EACH_DATA_RECORD=5\n");
- fprintf(fh, "!ITEM_H=1\n");
- fprintf(fh, "!ITEM_K=2\n");
- fprintf(fh, "!ITEM_L=3\n");
- fprintf(fh, "!ITEM_IOBS=4\n");
- fprintf(fh, "!ITEM_SIGMA(IOBS)=5\n");
- fprintf(fh, "!END_OF_HEADER\n");
-
- for ( refl = first_refl(reflist, &iter);
- refl != NULL;
- refl = next_refl(refl, iter) )
- {
- signed int h, k, l;
- double one_over_d;
-
- get_indices(refl, &h, &k, &l);
-
- one_over_d = 2.0*resolution(cell, h, k, l);
- if ( (one_over_d > min_res) && (one_over_d < max_res) ) {
-
- fprintf(fh, "%6i %6i %6i %9.2f %9.2f\n",
- h, k, l,
- get_intensity(refl),
- get_esd_intensity(refl));
-
- }
- }
+ r = write_to_xds(reflist, sym, cell, min_res, max_res, filename);
- fprintf(fh, "!END_OF_DATA\n");
free_symoplist(sym);
free(sym_str);
reflist_free(reflist);
- fclose(fh);
- return 0;
-}
-
-
-#ifdef HAVE_LIBCCP4
-static CCP4SPG *add_mtz_symmetry_header(MTZ *mtz, const char *spg_name)
-{
- CCP4SPG *spg;
- float rsymx[192][4][4];
- char ltypex[2];
- int i;
-
- spg = ccp4spg_load_by_spgname(spg_name);
- if ( spg == NULL ) {
- ERROR("Couldn't look up CCP4 space group '%s'\n", spg_name);
- return NULL;
- }
-
- for ( i=0; i<spg->nsymop; i++ ) {
- rotandtrn_to_mat4(rsymx[i], spg->symop[i]);
- }
- ltypex[0] = spg->symbol_old[0];
- ltypex[1] = '\0';
-
- ccp4_lwsymm(mtz, spg->nsymop, spg->nsymop_prim,
- rsymx, ltypex, spg->spg_ccp4_num, spg->symbol_old,
- spg->point_group);
-
- return spg;
+ return r;
}
-#endif
static int export_to_mtz(struct gui_merge_result *result,
const char *filename, UnitCell *cell,
double min_res, double max_res)
{
-#ifdef HAVE_LIBCCP4
- MTZ *mtz;
- MTZXTAL *cr;
- MTZSET *ds;
- MTZCOL *columns[7];
- double a, b, c, al, be, ga;
- int r;
- char tmp[128];
- float cellp[6];
- int refl_i;
RefList *reflist;
- Reflection *refl;
- RefListIterator *iter;
- char *sym_str = NULL;
- CCP4SPG *spg;
- const char *spg_name;
+ char *sym_str;
SymOpList *sym;
+ int r;
reflist = read_reflections_2(result->hkl, &sym_str);
if ( reflist == NULL ) return 1;
@@ -415,130 +101,14 @@ static int export_to_mtz(struct gui_merge_result *result,
sym = get_pointgroup(sym_str);
if ( sym == NULL ) return 1;
- spg_name = space_group_for_mtz(sym_str, cell_get_centering(cell));
- if ( spg_name == NULL ) {
- reflist_free(reflist);
- return 1;
- }
-
- mtz = MtzMalloc(0, 0);
-
- snprintf(tmp, 128, "Data exported via CrystFEL GUI, version %s",
- crystfel_version_string());
- ccp4_lwtitl(mtz, tmp, 0);
-
- mtz->refs_in_memory = 0;
- mtz->fileout = MtzOpenForWrite(filename);
-
- spg = add_mtz_symmetry_header(mtz, spg_name);
- if ( spg == NULL ) {
- return 1;
- }
-
- cell_get_parameters(cell, &a, &b, &c, &al, &be, &ga);
- cellp[0] = a*1e10;
- cellp[1] = b*1e10;
- cellp[2] = c*1e10;
- cellp[3] = rad2deg(al);
- cellp[4] = rad2deg(be);
- cellp[5] = rad2deg(ga);
-
- /* FIXME: Proposed labelling:
- * title = as above
- * project = basename of folder containing crystfel.project
- * crystal = name of indexing results run
- * dataset = name of merge results run */
- cr = MtzAddXtal(mtz, "Crystal_name", "Project_name", cellp);
- ds = MtzAddDataset(mtz, cr, result->name, 0.0);
- columns[0] = MtzAddColumn(mtz, ds, "H", "H");
- columns[1] = MtzAddColumn(mtz, ds, "K", "H");
- columns[2] = MtzAddColumn(mtz, ds, "L", "H");
- columns[3] = MtzAddColumn(mtz, ds, "I+", "J");
- columns[4] = MtzAddColumn(mtz, ds, "SIGI+", "Q");
- columns[5] = MtzAddColumn(mtz, ds, "I-", "J");
- columns[6] = MtzAddColumn(mtz, ds, "SIGI-", "Q");
-
- refl_i = 1;
- for ( refl = first_refl(reflist, &iter);
- refl != NULL;
- refl = next_refl(refl, iter) )
- {
- signed int h, k, l;
- double one_over_d;
- int isym;
-
- get_indices(refl, &h, &k, &l);
-
- one_over_d = 2.0*resolution(cell, h, k, l);
- if ( (one_over_d > min_res) && (one_over_d < max_res) ) {
-
- float refldata[7];
- signed int nh, nk, nl;
- signed int fh, fk, fl;
- Reflection *friedel;
- Reflection *refl_plus;
- Reflection *refl_minus;
-
- /* Look for Friedel partner */
- if ( find_equiv_in_list(reflist, -h, -k, -l,
- sym, &fh, &fk, &fl) )
- {
- friedel = find_refl(reflist, fh, fk, fl);
- } else {
- friedel = NULL;
- }
-
- /* Move to CCP4's idea of the ASU */
- isym = ccp4spg_put_in_asu(spg, h, k, l, &nh, &nk, &nl);
-
- /* Ok, do we have an I+ or an I- ? */
- if ( is_odd(isym) ) {
- /* I+ */
- refl_plus = refl;
- refl_minus = friedel;
- } else {
- /* I- */
- refl_minus = refl;
- refl_plus = friedel;
- }
-
- /* If we are looking at an I-, only write it out now
- * if the corresponding I+ if not in 'reflist'.
- * If I+ is present, then this I- will get written when
- * the Friedel pair is processed. */
- if ( !is_odd(isym) && (refl_plus != NULL) ) continue;
-
- refldata[0] = nh;
- refldata[1] = nk;
- refldata[2] = nl;
- if ( refl_plus != NULL ) {
- refldata[3] = get_intensity(refl_plus);
- refldata[4] = get_esd_intensity(refl_plus);
- } else {
- refldata[3] = NAN;
- refldata[4] = NAN;
- }
- if ( refl_minus != NULL ) {
- refldata[5] = get_intensity(refl_minus);
- refldata[6] = get_esd_intensity(refl_minus);
- } else {
- refldata[5] = NAN;
- refldata[6] = NAN;
- }
-
- ccp4_lwrefl(mtz, refldata, columns, 7, refl_i++);
-
- }
- }
+ r = write_to_mtz(reflist, sym, cell, min_res, max_res, filename,
+ result->name);
- r = MtzPut(mtz, " ");
- ccp4spg_free(&spg);
- MtzFree(mtz);
+ free_symoplist(sym);
+ free(sym_str);
reflist_free(reflist);
- return 1-r; /* Yes, really. MtzPut return values are backwards */
-#else
- return 1;
-#endif
+
+ return r;
}
@@ -680,10 +250,10 @@ gint export_sig(GtkWidget *widget, struct crystfelproject *proj)
win->format = gtk_combo_box_text_new();
gtk_box_pack_start(GTK_BOX(hbox), GTK_WIDGET(win->format),
FALSE, FALSE, 4.0);
-#ifdef HAVE_LIBCCP4
- gtk_combo_box_text_append(GTK_COMBO_BOX_TEXT(win->format), "mtz",
- "MTZ");
-#endif
+ if ( libcrystfel_can_write_mtz() ) {
+ gtk_combo_box_text_append(GTK_COMBO_BOX_TEXT(win->format), "mtz",
+ "MTZ");
+ }
gtk_combo_box_text_append(GTK_COMBO_BOX_TEXT(win->format), "xds",
"XDS ASCII");
gtk_combo_box_set_active(GTK_COMBO_BOX(win->format), 0);
generated by cgit v1.2.3 (git 2.25.1) at 2024-11-05 20:58:58 +0000