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/*
* fom.h
*
* Figure of merit calculation
*
* Copyright © 2012-2021 Deutsches Elektronen-Synchrotron DESY,
* a research centre of the Helmholtz Association.
*
* Authors:
* 2010-2021 Thomas White <taw@physics.org>
* 2013 Lorenzo Galli <lorenzo.galli@desy.de>
*
* 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/>.
*
*/
#ifndef FOM_H
#define FOM_H
/**
* \file fom.h
* Figure of merit calculation
*/
#include <reflist.h>
#include <symmetry.h>
/**
* Contains counts of rejected reflections
*/
struct fom_rejections
{
int common; /**< Number of common reflection pairs accepted */
int low_snr; /**< Reflections with I/sigI too low */
int negative_deleted; /**< Negative intensities which were deleted */
int negative_zeroed; /**< Negative intensities which were set to zero */
int few_measurements; /**< Reflections with too few measurements */
int outside_resolution_range; /**< Reflections outside resolution range */
int no_bijvoet; /**< Reflections with no Bijvoet partner */
int centric; /**< Reflections which are centric */
int nan_inf_value; /**< Reflections with NaN or infinite intensity */
};
/**
* An enumeration of possible figures of merit to calculate
*/
enum fom_type
{
FOM_R1I,
FOM_R1F,
FOM_R2,
FOM_RSPLIT,
FOM_CC,
FOM_CCSTAR,
FOM_CCANO,
FOM_CRDANO,
FOM_RANO,
FOM_RANORSPLIT,
FOM_D1SIG,
FOM_D2SIG,
FOM_NUM_MEASUREMENTS,
FOM_REDUNDANCY,
FOM_SNR,
FOM_MEAN_INTENSITY,
FOM_COMPLETENESS,
};
struct fom_shells
{
int nshells;
double *rmins;
double *rmaxs;
};
struct fom_context;
extern struct fom_rejections fom_select_reflection_pairs(RefList *list1,
RefList *list2,
RefList **plist1_acc,
RefList **plist2_acc,
UnitCell *cell,
SymOpList *sym,
int anom,
double rmin_fix,
double rmax_fix,
double sigma_cutoff,
int ignore_negs,
int zero_negs,
int mul_cutoff);
extern struct fom_rejections fom_select_reflections(RefList *list,
RefList **plist_acc,
UnitCell *cell,
SymOpList *sym,
double rmin_fix,
double rmax_fix,
double sigma_cutoff,
int ignore_negs,
int zero_negs,
int mul_cutoff);
extern struct fom_context *fom_calculate(RefList *list1, RefList *list2,
UnitCell *cell,
struct fom_shells *shells,
enum fom_type fom, int noscale,
const SymOpList *sym);
extern struct fom_shells *fom_make_resolution_shells(double rmin, double rmax,
int nshells);
extern double fom_shell_centre(struct fom_shells *s, int i);
extern double fom_overall_value(struct fom_context *fctx);
extern double fom_shell_value(struct fom_context *fctx, int i);
extern int fom_overall_num_reflections(struct fom_context *fctx);
extern int fom_shell_num_reflections(struct fom_context *fctx, int i);
extern int fom_overall_num_possible(struct fom_context *fctx);
extern int fom_shell_num_possible(struct fom_context *fctx, int i);
extern int fom_is_anomalous(enum fom_type f);
#endif /* FOM */
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