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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>
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
};
struct fom_shells
{
int config_intshells;
int nshells;
double *rmins;
double *rmaxs;
};
struct fom_context
{
enum fom_type fom;
int nshells;
int *cts;
/* For R-factors */
double *num;
double *den;
/* For "double" R-factors */
double *num2;
double *den2;
/* For CCs */
double **vec1;
double **vec2;
int *n;
int nmax;
/* For "counting" things e.g. d1sig or d2sig */
int *n_within;
};
extern int fom_select_reflections(RefList *list1, RefList *list2,
RefList *list1_acc, RefList *list2_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,
double *pmin_I, double *pmax_I);
extern struct fom_context *fom_calculate(RefList *list1, RefList *list2,
UnitCell *cell,
struct fom_shells *shells,
enum fom_type fom, int noscale,
SymOpList *sym);
extern struct fom_shells *fom_make_resolution_shells(double rmin, double rmax,
int nshells);
extern struct fom_shells *fom_make_intensity_shells(double min_I, double max_I,
int nshells);
extern double fom_shell_label(struct fom_shells *s, int i);
extern double fom_shell(struct fom_context *fctx, int i);
extern double fom_overall(struct fom_context *fctx);
extern enum fom_type fom_type_from_string(const char *s);
#endif /* FOM */
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