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Diffstat (limited to 'libcrystfel/src/crystal.c')
-rw-r--r-- | libcrystfel/src/crystal.c | 224 |
1 files changed, 224 insertions, 0 deletions
diff --git a/libcrystfel/src/crystal.c b/libcrystfel/src/crystal.c new file mode 100644 index 00000000..664d933e --- /dev/null +++ b/libcrystfel/src/crystal.c @@ -0,0 +1,224 @@ +/* + * crystal.c + * + * A class representing a single crystal + * + * Copyright © 2013 Deutsches Elektronen-Synchrotron DESY, + * a research centre of the Helmholtz Association. + * + * Authors: + * 2013 Thomas White <taw@physics.org> + * + * This file is part of CrystFEL. + * + * CrystFEL is free software: you can redistribute it and/or modify + * it under the terms of the GNU General Public License as published by + * the Free Software Foundation, either version 3 of the License, or + * (at your option) any later version. + * + * CrystFEL is distributed in the hope that it will be useful, + * but WITHOUT ANY WARRANTY; without even the implied warranty of + * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the + * GNU General Public License for more details. + * + * You should have received a copy of the GNU General Public License + * along with CrystFEL. If not, see <http://www.gnu.org/licenses/>. + * + */ + +#ifdef HAVE_CONFIG_H +#include <config.h> +#endif + +#include "crystal.h" +#include "utils.h" + + +/** + * SECTION:crystal + * @short_description: Crystal + * @title: Crystal + * @section_id: + * @see_also: + * @include: "crystal.h" + * @Image: + * + * This structure represents a single crystal. + */ + + +struct _crystal +{ + /* The image containing the crystal */ + struct image *image; + + /* Information about the crystal */ + UnitCell *cell; + double m; /* Mosaicity in radians */ + double osf; + double profile_radius; + int pr_dud; + double resolution_limit; + + /* Integrated (or about-to-be-integrated) reflections */ + RefList *reflections; + long long int n_saturated; /* Number of overloads */ + + /* User flag, e.g. for "this is a bad crystal". */ + int user_flag; +}; + + +/************************** Constructor / Destructor **************************/ + + +/** + * crystal_new: + * + * Create a new %Crystal. + * + * Returns: the new unit cell, or NULL on failure. + * + */ +Crystal *crystal_new() +{ + Crystal *cryst; + + cryst = malloc(sizeof(Crystal)); + if ( cryst == NULL ) return NULL; + + cryst->cell = NULL; + cryst->reflections = NULL; + cryst->resolution_limit = 0.0; + cryst->n_saturated = 0; + + return cryst; +} + + +/** + * crystal_free: + * @cryst: A %Crystal to free. + * + * Frees a %Crystal, and all internal resources concerning that crystal. + * + */ +void crystal_free(Crystal *cryst) +{ + if ( cryst == NULL ) return; + free(cryst); +} + + +/********************************** Getters ***********************************/ + + +UnitCell *crystal_get_cell(Crystal *cryst) +{ + return cryst->cell; +} + + +double crystal_get_profile_radius(Crystal *cryst) +{ + return cryst->profile_radius; +} + + +RefList *crystal_get_reflections(Crystal *cryst) +{ + return cryst->reflections; +} + + +double crystal_get_resolution_limit(Crystal *cryst) +{ + return cryst->resolution_limit; +} + + +long long int crystal_get_num_saturated_reflections(Crystal *cryst) +{ + return cryst->n_saturated; +} + + +struct image *crystal_get_image(Crystal *cryst) +{ + return cryst->image; +} + + +double crystal_get_osf(Crystal *cryst) +{ + return cryst->osf; +} + + +int crystal_get_user_flag(Crystal *cryst) +{ + return cryst->user_flag; +} + + +double crystal_get_mosaicity(Crystal *cryst) +{ + return cryst->m; +} + + +/********************************** Setters ***********************************/ + + +void crystal_set_cell(Crystal *cryst, UnitCell *cell) +{ + cryst->cell = cell; +} + + +void crystal_set_profile_radius(Crystal *cryst, double r) +{ + cryst->profile_radius = r; +} + + +void crystal_set_reflections(Crystal *cryst, RefList *reflist) +{ + cryst->reflections = reflist; +} + + +void crystal_set_resolution_limit(Crystal *cryst, double res) +{ + cryst->resolution_limit = res; +} + + +void crystal_set_num_saturated_reflections(Crystal *cryst, long long int n) +{ + cryst->n_saturated = n; +} + + +void crystal_set_image(Crystal *cryst, struct image *image) +{ + cryst->image = image; +} + + +void crystal_set_osf(Crystal *cryst, double osf) +{ + cryst->osf = osf; +} + + +void crystal_set_user_flag(Crystal *cryst, int user_flag) +{ + cryst->user_flag = user_flag; +} + + +void crystal_set_mosaicity(Crystal *cryst, double m) +{ + cryst->m = m; +} |