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/*
* 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
{
/* 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 */
};
/************************** 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;
if ( cryst->cell != NULL ) cell_free(cryst->cell);
if ( cryst->reflections != NULL ) reflist_free(cryst->reflections);
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;
}
/********************************** Setters ***********************************/
void crystal_set_cell(Crystal *cryst, UnitCell *cell)
{
if ( cryst->cell != NULL ) cell_free(cryst->cell);
cryst->cell = cell_new_from_cell(cell);
}
void crystal_set_profile_radius(Crystal *cryst, double r)
{
cryst->profile_radius = r;
}
void crystal_set_reflections(Crystal *cryst, RefList *reflist)
{
if ( cryst->reflections != NULL ) reflist_free(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;
}
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