diff options
Diffstat (limited to 'src/gui_export.c')
| -rw-r--r-- | src/gui_export.c | 175 |
1 files changed, 159 insertions, 16 deletions
diff --git a/src/gui_export.c b/src/gui_export.c index 4f300594..95e3d56b 100644 --- a/src/gui_export.c +++ b/src/gui_export.c @@ -36,11 +36,18 @@ #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> #include <symmetry.h> +#include "version.h" #include "gui_project.h" #include "crystfel_gui.h" #include "gtk-util-routines.h" @@ -58,22 +65,6 @@ struct export_window }; -static int export_to_mtz(struct gui_merge_result *result, - const char *filename, UnitCell *cell, - double min_res, double max_res) -{ - return 1; -} - - -static int export_to_mtz_bij(struct gui_merge_result *result, - const char *filename, UnitCell *cell, - double min_res, double max_res) -{ - return 1; -} - - struct point_group_conversion { char centering; @@ -139,6 +130,23 @@ static int space_group_for_xds(const char *sym_str, char cen) } +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; +} + + static int export_to_xds(struct gui_merge_result *result, const char *filename, UnitCell *cell, double min_res, double max_res) @@ -210,6 +218,141 @@ static int export_to_xds(struct gui_merge_result *result, } +#ifdef HAVE_LIBCCP4 +static int 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 1; + } + + 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); + + ccp4spg_free(&spg); + + return 0; +} +#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[5]; + 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; + const char *spg; + + reflist = read_reflections_2(result->hkl, &sym_str); + if ( reflist == NULL ) return 1; + if ( sym_str == NULL ) return 1; + + spg = space_group_for_mtz(sym_str, cell_get_centering(cell)); + if ( spg == 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); + + if ( add_mtz_symmetry_header(mtz, spg) ) { + 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, "IOBS", "J"); + columns[4] = MtzAddColumn(mtz, ds, "SIGIOBS", "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; + + 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[5]; + refldata[0] = h; + refldata[1] = k; + refldata[2] = l; + refldata[3] = get_intensity(refl); + refldata[4] = get_esd_intensity(refl); + ccp4_lwrefl(mtz, refldata, columns, 5, refl_i++); + } + } + + r = MtzPut(mtz, " "); + MtzFree(mtz); + reflist_free(reflist); + return 1-r; /* Yes, really. MtzPut return values are backwards */ +#else + return 1; +#endif +} + + +static int export_to_mtz_bij(struct gui_merge_result *result, + const char *filename, UnitCell *cell, + double min_res, double max_res) +{ + return 1; +} + + static int export_data(struct export_window *win, char *filename) { gchar *cell_filename; |