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/*
* pinkindexer.c
*
* Interface to PinkIndexer
*
* Copyright © 2017-2020 Deutsches Elektronen-Synchrotron DESY,
* a research centre of the Helmholtz Association.
*
* Authors:
* 2017-2019 Yaroslav Gevorkov <yaroslav.gevorkov@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/>.
*
*/
#include "pinkindexer.h"
#ifdef HAVE_PINKINDEXER
#include <stdlib.h>
#include "utils.h"
#include "cell-utils.h"
#include "peaks.h"
#include "pinkIndexer/adaptions/crystfel/Lattice.h"
#include "pinkIndexer/adaptions/crystfel/ExperimentSettings.h"
#include "pinkIndexer/adaptions/crystfel/PinkIndexer.h"
#define MAX_MULTI_LATTICE_COUNT 8
struct pinkIndexer_private_data {
PinkIndexer *pinkIndexer;
reciprocalPeaks_1_per_A_t reciprocalPeaks_1_per_A;
float *intensities;
IndexingMethod indm;
UnitCell *cellTemplate;
int threadCount;
int multi;
int min_peaks;
int no_check_indexed;
float maxRefinementDisbalance;
IntegerMatrix *centeringTransformation;
LatticeTransform_t latticeReductionTransform;
};
//static void reduceCell(UnitCell* cell, LatticeTransform_t* appliedReductionTransform);
//static void restoreCell(UnitCell *cell, LatticeTransform_t* appliedReductionTransform);
static void reduceReciprocalCell(UnitCell* cell, LatticeTransform_t* appliedReductionTransform);
static void restoreReciprocalCell(UnitCell *cell, LatticeTransform_t* appliedReductionTransform);
static void makeRightHanded(UnitCell* cell);
static void update_detector(struct detector *det, double xoffs, double yoffs);
int run_pinkIndexer(struct image *image, void *ipriv)
{
struct pinkIndexer_private_data* pinkIndexer_private_data = (struct pinkIndexer_private_data*) ipriv;
reciprocalPeaks_1_per_A_t* reciprocalPeaks_1_per_A = &(pinkIndexer_private_data->reciprocalPeaks_1_per_A);
float *intensities = pinkIndexer_private_data->intensities;
int peakCountMax = image_feature_count(image->features);
if (peakCountMax < 5) {
int goodLatticesCount = 0;
return goodLatticesCount;
}
reciprocalPeaks_1_per_A->peakCount = 0;
for (int i = 0; i < peakCountMax && i < MAX_PEAK_COUNT_FOR_INDEXER; i++) {
struct imagefeature *f;
f = image_get_feature(image->features, i);
if (f == NULL) {
continue;
}
reciprocalPeaks_1_per_A->coordinates_x[reciprocalPeaks_1_per_A->peakCount] = f->rz * 1e-10;
reciprocalPeaks_1_per_A->coordinates_y[reciprocalPeaks_1_per_A->peakCount] = f->rx * 1e-10;
reciprocalPeaks_1_per_A->coordinates_z[reciprocalPeaks_1_per_A->peakCount] = f->ry * 1e-10;
intensities[reciprocalPeaks_1_per_A->peakCount] = (float) (f->intensity);
reciprocalPeaks_1_per_A->peakCount++;
}
int indexed = 0;
Lattice_t indexedLattice[MAX_MULTI_LATTICE_COUNT];
float center_shift[MAX_MULTI_LATTICE_COUNT][2];
do {
int peakCount = reciprocalPeaks_1_per_A->peakCount;
int matchedPeaksCount = PinkIndexer_indexPattern(pinkIndexer_private_data->pinkIndexer,
&(indexedLattice[indexed]), center_shift[indexed], reciprocalPeaks_1_per_A, intensities,
pinkIndexer_private_data->maxRefinementDisbalance,
pinkIndexer_private_data->threadCount);
if(matchedPeaksCount == -1){
STATUS("WARNING: Indexing solution was rejected due to too large disbalance of the refinement."
"If you see this message often, check the documentation for the parameter "
"--pinkIndexer-max-refinement-disbalance\n");
matchedPeaksCount = 0;
}
printf("matchedPeaksCount %d from %d\n",matchedPeaksCount,peakCount);
if ((matchedPeaksCount >= 25 && matchedPeaksCount >= peakCount * 0.30)
|| matchedPeaksCount >= peakCount * 0.4
|| matchedPeaksCount >= 70
|| pinkIndexer_private_data->no_check_indexed == 1)
{
UnitCell *uc;
uc = cell_new();
Lattice_t *l = &(indexedLattice[indexed]);
cell_set_reciprocal(uc, l->ay * 1e10, l->az * 1e10, l->ax * 1e10,
l->by * 1e10, l->bz * 1e10, l->bx * 1e10,
l->cy * 1e10, l->cz * 1e10, l->cx * 1e10);
restoreReciprocalCell(uc, &pinkIndexer_private_data->latticeReductionTransform);
UnitCell *new_cell_trans = cell_transform_intmat(uc, pinkIndexer_private_data->centeringTransformation);
cell_free(uc);
uc = new_cell_trans;
cell_set_lattice_type(new_cell_trans, cell_get_lattice_type(pinkIndexer_private_data->cellTemplate));
cell_set_centering(new_cell_trans, cell_get_centering(pinkIndexer_private_data->cellTemplate));
cell_set_unique_axis(new_cell_trans, cell_get_unique_axis(pinkIndexer_private_data->cellTemplate));
if (validate_cell(uc)) {
ERROR("pinkIndexer: problem with returned cell!\n");
}
Crystal * cr = crystal_new();
if (cr == NULL) {
ERROR("Failed to allocate crystal.\n");
return 0;
}
crystal_set_cell(cr, uc);
crystal_set_det_shift(cr, center_shift[indexed][0], center_shift[indexed][1]);
update_detector(image->det, center_shift[indexed][0], center_shift[indexed][1]);
image_add_crystal(image, cr);
indexed++;
} else {
break;
}
} while (pinkIndexer_private_data->multi
&& indexed <= MAX_MULTI_LATTICE_COUNT
&& reciprocalPeaks_1_per_A->peakCount >= pinkIndexer_private_data->min_peaks);
return indexed;
}
void *pinkIndexer_prepare(IndexingMethod *indm, UnitCell *cell,
struct pinkIndexer_options *pinkIndexer_opts,
struct detector *det, struct beam_params *beam)
{
if ( beam->photon_energy_from != NULL && pinkIndexer_opts->customPhotonEnergy <= 0) {
ERROR("For pinkIndexer, the photon_energy must be defined as a "
"constant in the geometry file or as a parameter (see --pinkIndexer-override-photon-energy)\n");
return NULL;
}
if ( (det->panels[0].clen_from != NULL) && pinkIndexer_opts->refinement_type ==
REFINEMENT_TYPE_firstFixedThenVariableLatticeParametersCenterAdjustmentMultiSeed) {
ERROR("Using center refinement makes it necessary to have the detector distance fixed in the geometry file!");
return NULL;
}
if(cell == NULL){
ERROR("Pink indexer needs a unit cell file to be specified!")
return NULL;
}
struct pinkIndexer_private_data* pinkIndexer_private_data = malloc(sizeof(struct pinkIndexer_private_data));
allocReciprocalPeaks(&(pinkIndexer_private_data->reciprocalPeaks_1_per_A));
pinkIndexer_private_data->intensities = malloc(MAX_PEAK_COUNT_FOR_INDEXER * sizeof(float));
pinkIndexer_private_data->indm = *indm;
pinkIndexer_private_data->cellTemplate = cell;
pinkIndexer_private_data->threadCount = pinkIndexer_opts->thread_count;
pinkIndexer_private_data->multi = pinkIndexer_opts->multi;
pinkIndexer_private_data->min_peaks = pinkIndexer_opts->min_peaks;
pinkIndexer_private_data->no_check_indexed = pinkIndexer_opts->no_check_indexed;
pinkIndexer_private_data->maxRefinementDisbalance = pinkIndexer_opts->maxRefinementDisbalance;
UnitCell* primitiveCell = uncenter_cell(cell, &pinkIndexer_private_data->centeringTransformation, NULL);
//reduceCell(primitiveCell, &pinkIndexer_private_data->latticeReductionTransform);
reduceReciprocalCell(primitiveCell, &pinkIndexer_private_data->latticeReductionTransform);
double asx, asy, asz, bsx, bsy, bsz, csx, csy, csz;
int ret = cell_get_reciprocal(primitiveCell, &asx, &asy, &asz, &bsx, &bsy, &bsz, &csx, &csy, &csz);
if (ret != 0) {
ERROR("cell_get_reciprocal did not finish properly!");
}
Lattice_t lattice = { .ax = asz * 1e-10, .ay = asx * 1e-10, .az = asy * 1e-10,
.bx = bsz * 1e-10, .by = bsx * 1e-10, .bz = bsy * 1e-10,
.cx = csz * 1e-10, .cy = csx * 1e-10, .cz = csy * 1e-10 };
float detectorDistance_m;
if ( det->panels[0].clen_from != NULL ) {
detectorDistance_m = 0.25; /* fake value */
} else {
detectorDistance_m = det->panels[0].clen + det->panels[0].coffset;
}
float beamEenergy_eV = beam->photon_energy;
float nonMonochromaticity = beam->bandwidth*5;
if(pinkIndexer_opts->customPhotonEnergy > 0){
beamEenergy_eV = pinkIndexer_opts->customPhotonEnergy;
}
if(pinkIndexer_opts->customBandwidth >= 0){
nonMonochromaticity = pinkIndexer_opts->customBandwidth;
}
float reflectionRadius_1_per_A;
if (pinkIndexer_opts->reflectionRadius < 0) {
reflectionRadius_1_per_A = 0.02
* sqrt(lattice.ax * lattice.ax + lattice.ay * lattice.ay + lattice.az * lattice.az);
}
else {
reflectionRadius_1_per_A = pinkIndexer_opts->reflectionRadius * 1e10; /* m^-1 to A^-1*/
}
if(beamEenergy_eV > 75000 && nonMonochromaticity < 0.02 && reflectionRadius_1_per_A < 0.0005){
STATUS("Trying to index electron diffraction? It might be helpful to set a higher reflection radius (see documentation for --pinkIndexer-reflection-radius)")
}
float divergenceAngle_deg = 0.01; //fake
float tolerance = pinkIndexer_opts->tolerance;
Lattice_t sampleReciprocalLattice_1_per_A = lattice;
float detectorRadius_m = 0.03; //fake, only for prediction
ExperimentSettings* experimentSettings = ExperimentSettings_new(beamEenergy_eV, detectorDistance_m,
detectorRadius_m, divergenceAngle_deg, nonMonochromaticity, sampleReciprocalLattice_1_per_A, tolerance,
reflectionRadius_1_per_A);
consideredPeaksCount_t consideredPeaksCount = pinkIndexer_opts->considered_peaks_count;
angleResolution_t angleResolution = pinkIndexer_opts->angle_resolution;
refinementType_t refinementType = pinkIndexer_opts->refinement_type;
float maxResolutionForIndexing_1_per_A = pinkIndexer_opts->maxResolutionForIndexing_1_per_A;
pinkIndexer_private_data->pinkIndexer = PinkIndexer_new(experimentSettings, consideredPeaksCount, angleResolution,
refinementType,
maxResolutionForIndexing_1_per_A);
ExperimentSettings_delete(experimentSettings);
cell_free(primitiveCell);
/* Flags that pinkIndexer knows about */
*indm &= INDEXING_METHOD_MASK
| INDEXING_USE_CELL_PARAMETERS;
return pinkIndexer_private_data;
}
//static void reduceCell(UnitCell *cell, LatticeTransform_t* appliedReductionTransform)
//{
// double ax, ay, az, bx, by, bz, cx, cy, cz;
// cell_get_cartesian(cell, &ax, &ay, &az, &bx, &by, &bz, &cx, &cy, &cz);
//
// Lattice_t l = { ax, ay, az, bx, by, bz, cx, cy, cz };
//
// reduceLattice(&l, appliedReductionTransform);
//
// cell_set_cartesian(cell, l.ax, l.ay, l.az,
// l.bx, l.by, l.bz,
// l.cx, l.cy, l.cz);
//
// makeRightHanded(cell);
//}
//
//static void restoreCell(UnitCell *cell, LatticeTransform_t* appliedReductionTransform)
//{
//
// double ax, ay, az, bx, by, bz, cx, cy, cz;
// cell_get_cartesian(cell, &ax, &ay, &az, &bx, &by, &bz, &cx, &cy, &cz);
//
// Lattice_t l = { ax, ay, az, bx, by, bz, cx, cy, cz };
//
// restoreLattice(&l, appliedReductionTransform);
//
// cell_set_cartesian(cell, l.ax, l.ay, l.az,
// l.bx, l.by, l.bz,
// l.cx, l.cy, l.cz);
//
// makeRightHanded(cell);
//}
static void reduceReciprocalCell(UnitCell *cell, LatticeTransform_t* appliedReductionTransform)
{
double ax, ay, az, bx, by, bz, cx, cy, cz;
cell_get_reciprocal(cell, &ax, &ay, &az, &bx, &by, &bz, &cx, &cy, &cz);
Lattice_t l = { ax, ay, az, bx, by, bz, cx, cy, cz };
reduceLattice(&l, appliedReductionTransform);
cell_set_reciprocal(cell, l.ax, l.ay, l.az,
l.bx, l.by, l.bz,
l.cx, l.cy, l.cz);
makeRightHanded(cell);
}
static void restoreReciprocalCell(UnitCell *cell, LatticeTransform_t* appliedReductionTransform)
{
double ax, ay, az, bx, by, bz, cx, cy, cz;
cell_get_reciprocal(cell, &ax, &ay, &az, &bx, &by, &bz, &cx, &cy, &cz);
Lattice_t l = { ax, ay, az, bx, by, bz, cx, cy, cz };
restoreLattice(&l, appliedReductionTransform);
cell_set_reciprocal(cell, l.ax, l.ay, l.az,
l.bx, l.by, l.bz,
l.cx, l.cy, l.cz);
makeRightHanded(cell);
}
static void makeRightHanded(UnitCell *cell)
{
double ax, ay, az, bx, by, bz, cx, cy, cz;
cell_get_cartesian(cell, &ax, &ay, &az, &bx, &by, &bz, &cx, &cy, &cz);
if (!right_handed(cell)) {
cell_set_cartesian(cell, -ax, -ay, -az, -bx, -by, -bz, -cx, -cy, -cz);
}
}
//hack for electron crystallography while crystal_set_det_shift is not working approprietly
static void update_detector(struct detector *det, double xoffs, double yoffs)
{
int i;
for (i = 0; i < det->n_panels; i++) {
struct panel *p = &det->panels[i];
p->cnx += xoffs * p->res;
p->cny += yoffs * p->res;
}
}
void pinkIndexer_cleanup(void *pp)
{
struct pinkIndexer_private_data* pinkIndexer_private_data = (struct pinkIndexer_private_data*) pp;
freeReciprocalPeaks(pinkIndexer_private_data->reciprocalPeaks_1_per_A);
free(pinkIndexer_private_data->intensities);
intmat_free(pinkIndexer_private_data->centeringTransformation);
PinkIndexer_delete(pinkIndexer_private_data->pinkIndexer);
}
const char *pinkIndexer_probe(UnitCell *cell)
{
return "pinkIndexer";
}
#else /* HAVE_PINKINDEXER */
int run_pinkIndexer(struct image *image, void *ipriv)
{
ERROR("This copy of CrystFEL was compiled without PINKINDEXER support.\n");
return 0;
}
extern void *pinkIndexer_prepare(IndexingMethod *indm, UnitCell *cell,
struct pinkIndexer_options *pinkIndexer_opts,
struct detector *det, struct beam_params *beam)
{
ERROR("This copy of CrystFEL was compiled without PINKINDEXER support.\n");
ERROR("To use PINKINDEXER indexing, recompile with PINKINDEXER.\n");
return NULL;
}
void pinkIndexer_cleanup(void *pp)
{
}
const char *pinkIndexer_probe(UnitCell *cell)
{
return NULL;
}
#endif /* HAVE_PINKINDEXER */
static void show_help()
{
printf(
"Parameters for the PinkIndexer indexing algorithm:\n"
" --pinkIndexer-considered-peaks-count=n\n"
" Considered peaks count, 0 (fewest) to 4 (most)\n"
" Default: 4\n"
" --pinkIndexer-angle-resolution=n\n"
" Angle resolution, 0 (loosest) to 4 (most dense)\n"
" Default: 2\n"
" --pinkIndexer-refinement-type=n\n"
" Refinement type, 0 (none) to 5 (most accurate)\n"
" Default: 1\n"
" --pinkIndexer-tolerance=n\n"
" Relative tolerance of the lattice vectors.\n"
" Default 0.06\n"
" --pinkIndexer-reflection-radius=n\n"
" Radius of the reflections in reciprocal space.\n"
" Specified in 1/A. Default is 2%% of a*.\n"
" --pinkIndexer-max-resolution-for-indexing=n\n"
" Measured in 1/A\n"
" --pinkIndexer-multi Use pinkIndexers own multi indexing.\n"
" --pinkIndexer-thread-count=n\n"
" Thread count for internal parallelization \n"
" Default: 1\n"
" --pinkIndexer-no-check-indexed\n"
" Disable internal check for correct indexing\n"
" solutions\n"
" --pinkIndexer-max-refinement-disbalance=n\n"
" Maximum disbalance after refinement:\n"
" 0 (no disbalance) to 2 (extreme disbalance), default 0.4\n"
" --pinkIndexer-override-photon-energy=ev\n"
" Mean energy in eV to use for indexing.\n"
" --pinkIndexer-override-bandwidth=n\n"
" Bandwidth in (delta energy)/(mean energy) to use for indexing.\n"
" --pinkIndexer-override-visible-energy-range=min-max\n"
" Overrides photon energy and bandwidth according to a range of \n"
" energies that have high enough intensity to produce \"visible\" \n"
" Bragg spots on the detector.\n"
" Min and max range borders are separated by a minus sign (no whitespace).\n"
);
}
static error_t parse_arg(int key, char *arg, struct argp_state *state)
{
float tmp, tmp2;
struct pinkIndexer_options **opts_ptr = state->input;
switch ( key ) {
case ARGP_KEY_INIT :
*opts_ptr = malloc(sizeof(struct pinkIndexer_options));
if ( *opts_ptr == NULL ) return ENOMEM;
(*opts_ptr)->considered_peaks_count = 4;
(*opts_ptr)->angle_resolution = 2;
(*opts_ptr)->refinement_type = 1;
(*opts_ptr)->tolerance = 0.06;
(*opts_ptr)->maxResolutionForIndexing_1_per_A = +INFINITY;
(*opts_ptr)->thread_count = 1;
(*opts_ptr)->multi = 0;
(*opts_ptr)->no_check_indexed = 0;
(*opts_ptr)->min_peaks = 2;
(*opts_ptr)->reflectionRadius = -1;
(*opts_ptr)->customPhotonEnergy = -1;
(*opts_ptr)->customBandwidth = -1;
(*opts_ptr)->maxRefinementDisbalance = 0.4;
break;
case 1 :
show_help();
return EINVAL;
case 2 :
if (sscanf(arg, "%u", &(*opts_ptr)->considered_peaks_count) != 1)
{
ERROR("Invalid value for "
"--pinkIndexer-considered-peaks-count\n");
return EINVAL;
}
break;
case 3 :
if (sscanf(arg, "%u", &(*opts_ptr)->angle_resolution) != 1)
{
ERROR("Invalid value for "
"--pinkIndexer-angle_resolution\n");
return EINVAL;
}
break;
case 4 :
if (sscanf(arg, "%u", &(*opts_ptr)->refinement_type) != 1)
{
ERROR("Invalid value for "
"--pinkIndexer-refinement-type\n");
return EINVAL;
}
break;
case 5 :
if (sscanf(arg, "%d", &(*opts_ptr)->thread_count) != 1)
{
ERROR("Invalid value for --pinkIndexer-thread-count\n");
return EINVAL;
}
break;
case 6 :
if (sscanf(arg, "%f", &(*opts_ptr)->maxResolutionForIndexing_1_per_A) != 1)
{
ERROR("Invalid value for "
"--pinkIndexer-max-resolution-for-indexing\n");
return EINVAL;
}
break;
case 7 :
if (sscanf(arg, "%f", &(*opts_ptr)->tolerance) != 1)
{
ERROR("Invalid value for --pinkIndexer-tolerance\n");
return EINVAL;
}
break;
case 8 :
(*opts_ptr)->multi = 1;
break;
case 9 :
(*opts_ptr)->no_check_indexed = 1;
break;
case 10 :
if (sscanf(arg, "%f", &tmp) != 1) {
ERROR("Invalid value for --pinkIndexer-reflection-radius\n");
return EINVAL;
}
(*opts_ptr)->reflectionRadius = tmp / 1e10; /* A^-1 to m^-1 */
break;
case 11 :
if (sscanf(arg, "%f", &(*opts_ptr)->customPhotonEnergy) != 1)
{
ERROR("Invalid value for --pinkIndexer-override-photon-energy\n");
return EINVAL;
}
break;
case 12 :
if (sscanf(arg, "%f", &(*opts_ptr)->customBandwidth) != 1)
{
ERROR("Invalid value for --pinkIndexer-override-bandwidth\n");
return EINVAL;
}
break;
case 13 :
if (sscanf(arg, "%f-%f", &tmp, &tmp2) != 2)
{
ERROR("Invalid value for --pinkIndexer-override-visible-energy-range\n");
return EINVAL;
}
(*opts_ptr)->customPhotonEnergy = (tmp + tmp2)/2;
(*opts_ptr)->customBandwidth = (tmp2 - tmp)/(*opts_ptr)->customPhotonEnergy;
if((*opts_ptr)->customBandwidth < 0){
(*opts_ptr)->customBandwidth *= -1;
}
break;
case 14 :
if (sscanf(arg, "%f", &(*opts_ptr)->maxRefinementDisbalance) != 1)
{
ERROR("Invalid value for --pinkIndexer-max-refinement-disbalance\n");
return EINVAL;
}
}
return 0;
}
static struct argp_option options[] = {
{"help-pinkindexer", 1, NULL, OPTION_NO_USAGE,
"Show options for PinkIndexer indexing algorithm", 99},
{"pinkIndexer-considered-peaks-count", 2, "n", OPTION_HIDDEN, NULL},
{"pinkIndexer-cpc", 2, "n", OPTION_HIDDEN, NULL},
{"pinkIndexer-angle-resolution", 3, "ang", OPTION_HIDDEN, NULL},
{"pinkIndexer-ar", 3, "ang", OPTION_HIDDEN, NULL},
{"pinkIndexer-refinement-type", 4, "t", OPTION_HIDDEN, NULL},
{"pinkIndexer-rt", 4, "t", OPTION_HIDDEN, NULL},
{"pinkIndexer-thread-count", 5, "n", OPTION_HIDDEN, NULL},
{"pinkIndexer-tc", 5, "n", OPTION_HIDDEN, NULL},
{"pinkIndexer-max-resolution-for-indexing", 6, "res", OPTION_HIDDEN, NULL},
{"pinkIndexer-mrfi", 6, "res", OPTION_HIDDEN, NULL},
{"pinkIndexer-tolerance", 7, "tol", OPTION_HIDDEN, NULL},
{"pinkIndexer-tol", 7, "tol", OPTION_HIDDEN, NULL},
{"pinkIndexer-multi", 8, NULL, OPTION_HIDDEN, NULL},
{"pinkIndexer-no-check-indexed", 9, NULL, OPTION_HIDDEN, NULL},
{"pinkIndexer-reflection-radius", 10, "r", OPTION_HIDDEN, NULL},
{"pinkIndexer-override-photon-energy", 11, "ev", OPTION_HIDDEN, NULL},
{"pinkIndexer-override-bandwidth", 12, "bw", OPTION_HIDDEN, NULL},
{"pinkIndexer-override-visible-energy-range", 13, "overridenVisibleEnergyRange", OPTION_HIDDEN, NULL},
{"pinkIndexer-max-refinement-disbalance", 14, "maxDisbalance", OPTION_HIDDEN, NULL},
{0}
};
struct argp pinkIndexer_argp = { options, parse_arg, NULL, NULL, NULL, NULL, NULL };
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