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|
/*
* indexamajig.c
*
* Index patterns, output hkl+intensity etc.
*
* Copyright © 2012-2022 Deutsches Elektronen-Synchrotron DESY,
* a research centre of the Helmholtz Association.
* Copyright © 2012 Richard Kirian
* Copyright © 2012 Lorenzo Galli
*
* Authors:
* 2010-2022 Thomas White <taw@physics.org>
* 2011 Richard Kirian
* 2012 Lorenzo Galli
* 2012 Chunhong Yoon
* 2017 Valerio Mariani <valerio.mariani@desy.de>
* 2017-2018 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/>.
*
*/
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif
#include <stdarg.h>
#include <stdlib.h>
#include <stdio.h>
#include <string.h>
#include <unistd.h>
#include <argp.h>
#include <gsl/gsl_errno.h>
#include <sys/types.h>
#include <sys/stat.h>
#include <fcntl.h>
#include <utils.h>
#include <index.h>
#include <peaks.h>
#include <filters.h>
#include <thread-pool.h>
#include <geometry.h>
#include <stream.h>
#include <reflist-utils.h>
#include <cell-utils.h>
#include <integration.h>
#include <image.h>
#include <datatemplate.h>
#include <detgeom.h>
#include <peakfinder8.h>
#include "im-sandbox.h"
#include "im-zmq.h"
#include "im-asapo.h"
#include "version.h"
#include "json-utils.h"
struct indexamajig_arguments
{
struct index_args iargs; /* These are the options that will be
* given to process_image */
char *filename;
char *geom_filename;
char *outfile;
char *prefix;
int check_prefix;
int n_proc;
char *cellfile;
char *indm_str;
int basename;
struct im_zmq_params zmq_params;
struct im_asapo_params asapo_params;
int serial_start;
char *temp_location;
int if_refine;
int if_checkcell;
int if_peaks;
int if_multi;
int if_retry;
int profile; /* Whether to do wall-clock time profiling */
char **copy_headers;
int n_copy_headers;
char *harvest_file;
int cpu_pin;
struct taketwo_options **taketwo_opts_ptr;
struct felix_options **felix_opts_ptr;
struct xgandalf_options **xgandalf_opts_ptr;
struct pinkindexer_options **pinkindexer_opts_ptr;
struct fromfile_options **fromfile_opts_ptr;
struct asdf_options **asdf_opts_ptr;
};
static double nan_if_neg(double n)
{
if ( n < 0.0 ) {
return NAN;
} else {
return n;
}
}
static void write_json_cell(FILE *fh, const char *name, UnitCell *cell)
{
double a, b, c, al, be, ga;
cell_get_parameters(cell, &a, &b, &c, &al, &be, &ga);
if ( cell == NULL ) {
fprintf(fh, " \"%s\": null,\n", name);
} else {
fprintf(fh, " \"%s\": {\n", name);
fprintf(fh, " \"lattice_type\": \"%s\",\n",
str_lattice(cell_get_lattice_type(cell)));
fprintf(fh, " \"centering\": \"%c\",\n",
cell_get_centering(cell));
fprintf(fh, " \"unique_axis\": \"%c\",\n",
cell_get_unique_axis(cell));
fprintf(fh, " \"a_Angstrom\": %f,\n", a*1e10);
fprintf(fh, " \"b_Angstrom\": %f,\n", b*1e10);
fprintf(fh, " \"c_Angstrom\": %f,\n", c*1e10);
fprintf(fh, " \"alpha_deg\": %f,\n", rad2deg(al));
fprintf(fh, " \"beta_deg\": %f,\n", rad2deg(be));
fprintf(fh, " \"gamma_deg\": %f\n", rad2deg(ga)); /* NB No comma */
fprintf(fh, " },\n");
}
}
static void write_json_tolerances(FILE *fh, const char *name, float tols[6])
{
fprintf(fh, " \"%s\": {\n", name);
fprintf(fh, " \"a_percent\": %f,\n", 100.0*tols[0]);
fprintf(fh, " \"b_percent\": %f,\n", 100.0*tols[1]);
fprintf(fh, " \"c_percent\": %f,\n", 100.0*tols[2]);
fprintf(fh, " \"alpha_deg\": %f,\n", rad2deg(tols[3]));
fprintf(fh, " \"beta_deg\": %f,\n", rad2deg(tols[4]));
fprintf(fh, " \"gamma_deg\": %f\n", rad2deg(tols[5]));
fprintf(fh, " },\n");
}
static void write_json_radii(FILE *fh, const char *name,
double inn, double mid, double out)
{
fprintf(fh, " \"%s\": {\n", name);
fprintf(fh, " \"inner_px\": %f,\n", inn);
fprintf(fh, " \"middle_px\": %f,\n", mid);
fprintf(fh, " \"outer_px\": %f\n", out);
fprintf(fh, " },\n");
}
static void write_methods(FILE *fh, const char *name, IndexingPrivate *ipriv)
{
fprintf(fh, " \"%s\": [", name);
if ( ipriv != NULL ) {
const IndexingMethod *methods;
int i, n;
methods = indexing_methods(ipriv, &n);
for ( i=0; i<n; i++ ) {
fprintf(fh, " \"%s\"", indexer_str(methods[i]));
if ( i < n-1 ) {
fprintf(fh, ",");
}
}
}
fprintf(fh, " ],\n");
}
static void write_harvest_file(struct index_args *args,
const char *filename,
int if_multi, int if_refine, int if_retry,
int if_peaks, int if_checkcell)
{
FILE *fh;
fh = fopen(filename, "w");
if ( fh == NULL ) {
ERROR("Unable to write parameter harvesting file.\n");
return;
}
fprintf(fh, "{\n");
fprintf(fh, " \"input\": {\n");
write_float(fh, 0, "highres", args->highres);
fprintf(fh, " },\n");
fprintf(fh, " \"peaksearch\": {\n");
write_str(fh, 1, "method", str_peaksearch(args->peak_search.method));
write_json_radii(fh, "radii", args->peak_search.pk_inn,
args->peak_search.pk_mid,
args->peak_search.pk_out);
write_bool(fh, 1, "noise_filter", args->peak_search.noisefilter);
write_int(fh, 1, "median_filter", args->peak_search.median_filter);
write_float(fh, 1, "threshold_adu", args->peak_search.threshold);
write_float(fh, 1, "min_squared_gradient_adu2", args->peak_search.min_sq_gradient);
write_float(fh, 1, "min_snr", args->peak_search.min_snr);
write_bool(fh, 1, "check_hdf5_snr", args->peak_search.check_hdf5_snr);
write_bool(fh, 1, "peakfinder8_fast", args->peak_search.peakfinder8_fast);
write_bool(fh, 1, "half_pixel_shift", args->peak_search.half_pixel_shift);
write_int(fh, 1, "min_res_px", args->peak_search.min_res);
write_int(fh, 1, "max_res_px", args->peak_search.max_res);
write_int(fh, 1, "min_pixel_count", args->peak_search.min_pix_count);
write_int(fh, 1, "max_pixel_count", args->peak_search.max_pix_count);
write_int(fh, 1, "local_bg_radius_px", args->peak_search.local_bg_radius);
write_bool(fh, 1, "use_saturated", args->peak_search.use_saturated);
write_bool(fh, 1, "revalidate_hdf5", args->peak_search.revalidate);
write_float(fh, 1, "min_snr_of_biggest_pixel", args->peak_search.min_snr_biggest_pix);
write_float(fh, 1, "min_snr_of_peak_pixel", args->peak_search.min_snr_peak_pix);
write_float(fh, 1, "min_sig_adu", args->peak_search.min_sig);
write_float(fh, 0, "min_peak_over_neighbour_adu", args->peak_search.min_peak_over_neighbour);
fprintf(fh, " },\n");
fprintf(fh, " \"hitfinding\": {\n");
write_int(fh, 0, "min_num_peaks", args->min_peaks);
fprintf(fh, " },\n");
if ( args->ipriv == NULL ) {
fprintf(fh, " \"indexing\": null,\n");
fprintf(fh, " \"integration\": null\n");
} else {
char *tmp;
fprintf(fh, " \"indexing\": {\n");
write_methods(fh, "methods", args->ipriv);
write_json_cell(fh, "target_cell", args->cell);
write_json_tolerances(fh, "tolerances", args->tols);
write_bool(fh, 1, "multi_lattice", if_multi);
write_bool(fh, 1, "refine", if_refine);
write_bool(fh, 1, "retry", if_retry);
write_bool(fh, 1, "check_peaks", if_peaks);
write_bool(fh, 1, "check_cell", if_checkcell);
write_float(fh, 1, "wavelength_estimate_m", args->wavelength_estimate);
write_float(fh, 0, "clen_estimate_m", args->clen_estimate);
fprintf(fh, " },\n");
fprintf(fh, " \"integration\": {\n");
tmp = str_integration_method(args->int_meth);
write_str(fh, 1, "method", tmp);
free(tmp);
write_json_radii(fh, "radii", args->ir_inn, args->ir_mid, args->ir_out);
write_float(fh, 1, "push_res_invm", args->push_res);
write_float(fh, 1, "fix_profile_radius_invm", nan_if_neg(args->fix_profile_r));
write_float(fh, 1, "fix_divergence_rad", nan_if_neg(args->fix_divergence));
write_bool(fh, 1, "overpredict", args->overpredict);
write_bool(fh, 0, "cell_parameters_only", args->cell_params_only);
fprintf(fh, " }\n"); /* NB No comma */
}
fprintf(fh, "}\n");
fclose(fh);
}
static void show_version(FILE *fh, struct argp_state *state)
{
printf("CrystFEL: %s\n", crystfel_version_string());
printf("%s\n", crystfel_licence_string());
}
static void add_copy_header(struct indexamajig_arguments *args,
const char *header)
{
char **new_copy_headers = realloc(args->copy_headers,
(args->n_copy_headers+1)*sizeof(char *));
if ( new_copy_headers == NULL ) {
ERROR("Failed to add copy header '%s'\n", header);
return;
}
args->copy_headers = new_copy_headers;
args->copy_headers[args->n_copy_headers++] = strdup(header);
}
static DataSourceType parse_data_format(const char *str)
{
if ( strcmp(str, "hdf5") == 0 ) return DATA_SOURCE_TYPE_HDF5;
if ( strcmp(str, "msgpack") == 0 ) return DATA_SOURCE_TYPE_MSGPACK;
if ( strcmp(str, "seedee") == 0 ) return DATA_SOURCE_TYPE_SEEDEE;
/* CBF and CBFGZ should be added here once image-cbf.c supports
* in-memory access */
return DATA_SOURCE_TYPE_UNKNOWN;
}
static error_t parse_arg(int key, char *arg, struct argp_state *state)
{
float tmp;
int r;
struct indexamajig_arguments *args = state->input;
switch ( key ) {
case ARGP_KEY_INIT :
state->child_inputs[0] = args->taketwo_opts_ptr;
state->child_inputs[1] = args->felix_opts_ptr;
state->child_inputs[2] = args->xgandalf_opts_ptr;
state->child_inputs[3] = args->pinkindexer_opts_ptr;
state->child_inputs[4] = args->fromfile_opts_ptr;
state->child_inputs[5] = args->asdf_opts_ptr;
break;
case 'h' :
argp_state_help(state, stdout, ARGP_HELP_STD_HELP);
break; /* argp_state_help doesn't return */
case 'v' :
show_version(stdout, state);
exit(0);
case 'i' :
args->filename = strdup(arg);
break;
case 'o' :
args->outfile = strdup(arg);
break;
case 'x' :
args->prefix = strdup(arg);
break;
case 'j' :
args->n_proc = atoi(arg);
break;
case 'g' :
args->geom_filename = arg;
break;
case 201 :
args->basename = 1;
break;
case 202 :
args->check_prefix = 0;
break;
case 203 :
if ( sscanf(arg, "%f", &tmp) != 1 ) {
ERROR("Invalid value for --highres\n");
return EINVAL;
}
args->iargs.highres = 1.0 / (tmp/1e10); /* A -> m^-1 */
break;
case 204 :
args->profile = 1;
break;
case 205 :
args->temp_location = strdup(arg);
break;
case 206 :
if (sscanf(arg, "%d", &args->iargs.wait_for_file) != 1)
{
ERROR("Invalid value for --wait-for-file\n");
return EINVAL;
}
break;
case 207 :
args->zmq_params.addr = strdup(arg);
break;
case 208 :
args->iargs.no_image_data = 1;
break;
case 209 :
ERROR("--spectrum-filename is no longer used.\n");
return 1;
case 210 :
args->iargs.no_mask_data = 1;
break;
case 211 :
if ( args->zmq_params.n_subscriptions == 256 ) {
ERROR("Too many ZMQ subscriptions.\n");
return 1;
}
args->zmq_params.subscriptions[args->zmq_params.n_subscriptions++] = strdup(arg);
break;
case 212 :
args->zmq_params.request = strdup(arg);
break;
case 213 :
args->asapo_params.endpoint = strdup(arg);
break;
case 214 :
args->asapo_params.token = strdup(arg);
break;
case 215 :
args->asapo_params.beamtime = strdup(arg);
break;
case 217 :
args->asapo_params.group_id = strdup(arg);
break;
case 218 :
args->asapo_params.source = strdup(arg);
break;
case 219 :
args->iargs.data_format = parse_data_format(arg);
if ( args->iargs.data_format == DATA_SOURCE_TYPE_UNKNOWN ) {
ERROR("Unrecognised data format '%s'\n", arg);
return EINVAL;
}
break;
case 220 :
args->asapo_params.stream = strdup(arg);
break;
case 221 :
args->asapo_params.wait_for_stream = 1;
break;
case 222 :
args->cpu_pin = 1;
break;
/* ---------- Peak search ---------- */
case 't' :
args->iargs.peak_search.threshold = strtof(arg, NULL);
break;
case 301 :
args->iargs.peak_search.method = parse_peaksearch(arg);
if ( args->iargs.peak_search.method == PEAK_ERROR ) {
ERROR("Unrecognised peak detection method '%s'\n", arg);
return EINVAL;
}
break;
case 302 :
r = sscanf(arg, "%f,%f,%f", &args->iargs.peak_search.pk_inn,
&args->iargs.peak_search.pk_mid, &args->iargs.peak_search.pk_out);
if ( (r != 3) || (args->iargs.peak_search.pk_inn < 0) ) {
ERROR("Invalid parameters for '--peak-radius'\n");
return EINVAL;
}
break;
case 303 :
if (sscanf(arg, "%d", &args->iargs.min_peaks) != 1)
{
ERROR("Invalid value for --min-peaks\n");
return EINVAL;
}
break;
case 304 :
ERROR("The option --hdf5-peaks is no longer used.\n");
ERROR("Set the peak path in the geometry file.\n");
break;
case 305 :
if (sscanf(arg, "%d", &args->iargs.peak_search.median_filter) != 1)
{
ERROR("Invalid value for --median-filter\n");
return EINVAL;
}
break;
case 306 :
args->iargs.peak_search.noisefilter = 1;
break;
case 307 :
if (sscanf(arg, "%f", &args->iargs.peak_search.min_sq_gradient) != 1)
{
ERROR("Invalid value for --min-squared-gradient\n");
return EINVAL;
}
break;
case 308 :
if (sscanf(arg, "%f", &args->iargs.peak_search.min_snr) != 1)
{
ERROR("Invalid value for --min-snr\n");
return EINVAL;
}
break;
case 309 :
if (sscanf(arg, "%d", &args->iargs.peak_search.min_pix_count) != 1)
{
ERROR("Invalid value for --min-pix-count\n");
return EINVAL;
}
break;
case 310 :
if (sscanf(arg, "%d", &args->iargs.peak_search.max_pix_count) != 1)
{
ERROR("Invalid value for --max-pix-count\n");
return EINVAL;
}
break;
case 311 :
if (sscanf(arg, "%d", &args->iargs.peak_search.local_bg_radius) != 1)
{
ERROR("Invalid value for --local-bg-radius\n");
return EINVAL;
}
break;
case 312 :
if (sscanf(arg, "%d", &args->iargs.peak_search.min_res) != 1)
{
ERROR("Invalid value for --min-res\n");
return EINVAL;
}
break;
case 313 :
if (sscanf(arg, "%d", &args->iargs.peak_search.max_res) != 1)
{
ERROR("Invalid value for --max-res\n");
return EINVAL;
}
break;
case 314 :
if (sscanf(arg, "%f", &args->iargs.peak_search.min_snr_biggest_pix) != 1)
{
ERROR("Invalid value for --max-snr-biggest-pix\n");
return EINVAL;
}
break;
case 315 :
if (sscanf(arg, "%f", &args->iargs.peak_search.min_snr_peak_pix) != 1)
{
ERROR("Invalid value for --max-snr-peak-pix\n");
return EINVAL;
}
break;
case 316 :
if (sscanf(arg, "%f", &args->iargs.peak_search.min_sig) != 1)
{
ERROR("Invalid value for --max-ssig\n");
return EINVAL;
}
break;
case 317 :
if (sscanf(arg, "%f", &args->iargs.peak_search.min_peak_over_neighbour) != 1)
{
ERROR("Invalid value for --max-peak-over-neighbour\n");
return EINVAL;
}
break;
case 318 :
args->iargs.peak_search.use_saturated = 0;
break;
case 319 :
args->iargs.peak_search.revalidate = 0;
break;
case 320 :
args->iargs.peak_search.half_pixel_shift = 0;
break;
case 321 :
args->iargs.peak_search.check_hdf5_snr = 1;
break;
case 322:
args->iargs.peak_search.peakfinder8_fast = 1;
break;
/* ---------- Indexing ---------- */
case 400 :
case 'z' :
args->indm_str = strdup(arg);
break;
case 'p' :
args->cellfile = strdup(arg);
break;
case 401 :
/* Values in 'tols' are in frac (not %) and rad
* Conversion happens a few lines below */
r = sscanf(arg, "%f,%f,%f,%f,%f,%f",
&args->iargs.tols[0], &args->iargs.tols[1], &args->iargs.tols[2],
&args->iargs.tols[3], &args->iargs.tols[4], &args->iargs.tols[5]);
if ( r != 6 ) {
/* Try old format */
r = sscanf(arg, "%f,%f,%f,%f",
&args->iargs.tols[0], &args->iargs.tols[1],
&args->iargs.tols[2], &args->iargs.tols[3]);
if ( r != 4 ) {
ERROR("Invalid parameters for '--tolerance'\n");
return EINVAL;
}
args->iargs.tols[4] = args->iargs.tols[3];
args->iargs.tols[5] = args->iargs.tols[3];
}
/* Percent to fraction */
args->iargs.tols[0] /= 100.0;
args->iargs.tols[1] /= 100.0;
args->iargs.tols[2] /= 100.0;
args->iargs.tols[3] = deg2rad(args->iargs.tols[3]);
args->iargs.tols[4] = deg2rad(args->iargs.tols[4]);
args->iargs.tols[5] = deg2rad(args->iargs.tols[5]);
break;
case 402 :
args->if_checkcell = 0;
break;
case 403 :
args->if_checkcell = 1; /* This is the default */
break;
case 404 :
args->if_multi = 1;
break;
case 405 :
args->if_multi = 0; /* This is the default */
break;
case 406 :
args->if_retry = 0;
break;
case 407 :
args->if_retry = 1; /* This is the default */
break;
case 408 :
args->if_refine = 0;
break;
case 409 :
args->if_refine = 1; /* This is the default */
break;
case 410 :
args->if_peaks = 0;
break;
case 411 :
args->if_peaks = 1; /* This is the default */
break;
case 412 :
ERROR("The option --no-cell-combinations is no longer used.\n");
/* .. but we can still carry on. Results will probably be
* better than the user expected. */
break;
case 413 :
if (sscanf(arg, "%f", &args->iargs.wavelength_estimate) != 1)
{
ERROR("Invalid value for --wavelength-estimate\n");
return EINVAL;
}
break;
case 414 :
if (sscanf(arg, "%d", &args->iargs.n_threads) != 1)
{
ERROR("Invalid value for --max-indexer-threads\n");
return EINVAL;
}
break;
case 415 :
if (sscanf(arg, "%f", &args->iargs.clen_estimate) != 1)
{
ERROR("Invalid value for --camera-length-estimate\n");
return EINVAL;
}
break;
/* ---------- Integration ---------- */
case 501 :
args->iargs.int_meth = integration_method(arg, &r);
if ( r ) {
ERROR("Invalid integration method '%s'\n", arg);
return EINVAL;
}
break;
case 502 :
if ( sscanf(arg, "%f", &args->iargs.fix_profile_r) != 1 ) {
ERROR("Invalid value for --fix-profile-radius\n");
return EINVAL;
}
break;
case 503 :
ERROR("The option --fix-bandwidth is no longer used.\n");
ERROR("Set the bandwidth in the geometry file instead.\n");
break;
case 504 :
if ( sscanf(arg, "%f", &args->iargs.fix_divergence) != 1 ) {
ERROR("Invalid value for --fix-divergence\n");
return EINVAL;
}
break;
case 505 :
r = sscanf(arg, "%f,%f,%f", &args->iargs.ir_inn,
&args->iargs.ir_mid, &args->iargs.ir_out);
if ( r != 3 ) {
ERROR("Invalid parameters for '--int-radius'\n");
return EINVAL;
}
break;
case 506 :
if ( strcmp(arg, "random") == 0 ) {
args->iargs.int_diag = INTDIAG_RANDOM;
}
if ( strcmp(arg, "all") == 0 ) {
args->iargs.int_diag = INTDIAG_ALL;
}
if ( strcmp(arg, "negative") == 0 ) {
args->iargs.int_diag = INTDIAG_NEGATIVE;
}
if ( strcmp(arg, "implausible") == 0 ) {
args->iargs.int_diag = INTDIAG_IMPLAUSIBLE;
}
if ( strcmp(arg, "strong") == 0 ) {
args->iargs.int_diag = INTDIAG_STRONG;
}
r = sscanf(arg, "%i,%i,%i", &args->iargs.int_diag_h,
&args->iargs.int_diag_k, &args->iargs.int_diag_l);
if ( r == 3 ) {
args->iargs.int_diag = INTDIAG_INDICES;
}
if ( (args->iargs.int_diag == INTDIAG_NONE)
&& (strcmp(arg, "none") != 0) )
{
ERROR("Invalid value for --int-diag.\n");
return EINVAL;
}
break;
case 507 :
if ( sscanf(arg, "%f", &args->iargs.push_res) != 1 ) {
ERROR("Invalid value for --push-res\n");
return EINVAL;
}
args->iargs.push_res *= 1e9; /* nm^-1 -> m^-1 */
break;
case 508 :
args->iargs.overpredict = 1;
break;
case 509 :
args->iargs.cell_params_only = 1;
break;
/* ---------- Output ---------- */
case 601 :
args->iargs.stream_nonhits = 0;
break;
case 602 :
add_copy_header(args, arg);
break;
case 603 :
args->iargs.stream_flags = CLEAR_BIT(args->iargs.stream_flags,
STREAM_PEAKS);
break;
case 604 :
args->iargs.stream_flags = CLEAR_BIT(args->iargs.stream_flags,
STREAM_REFLECTIONS);
break;
case 605 :
if ( sscanf(arg, "%d", &args->serial_start) != 1 ) {
ERROR("Invalid value for --serial-start\n");
return EINVAL;
}
break;
case 606 :
args->harvest_file = strdup(arg);
break;
default :
return ARGP_ERR_UNKNOWN;
}
return 0;
}
int main(int argc, char *argv[])
{
FILE *fh = NULL;
Stream *st;
struct indexamajig_arguments args;
char *tmpdir; /* e.g. /tmp/indexamajig.12345 */
char *rn; /* e.g. /home/taw/indexing */
int r;
int timeout = 240;
struct taketwo_options *taketwo_opts = NULL;
struct felix_options *felix_opts = NULL;
struct xgandalf_options *xgandalf_opts = NULL;
struct pinkindexer_options *pinkindexer_opts = NULL;
struct fromfile_options *fromfile_opts = NULL;
struct asdf_options *asdf_opts = NULL;
double wl_from_dt;
double clen_from_dt;
int err;
/* Defaults for "top level" arguments */
args.filename = NULL;
args.geom_filename = NULL;
args.outfile = NULL;
args.temp_location = strdup(".");
args.prefix = strdup("");
args.check_prefix = 1;
args.n_proc = 1;
args.cellfile = NULL;
args.indm_str = NULL;
args.basename = 0;
args.zmq_params.addr = NULL;
args.zmq_params.request = NULL;
args.zmq_params.n_subscriptions = 0;
args.asapo_params.endpoint = NULL;
args.asapo_params.token = NULL;
args.asapo_params.beamtime = NULL;
args.asapo_params.group_id = NULL;
args.asapo_params.source = NULL;
args.asapo_params.stream = NULL;
args.asapo_params.wait_for_stream = 0;
args.cpu_pin = 0;
args.serial_start = 1;
args.if_peaks = 1;
args.if_multi = 0;
args.if_retry = 1;
args.if_refine = 1;
args.if_checkcell = 1;
args.profile = 0;
args.copy_headers = NULL;
args.n_copy_headers = 0;
args.harvest_file = NULL;
args.taketwo_opts_ptr = &taketwo_opts;
args.felix_opts_ptr = &felix_opts;
args.xgandalf_opts_ptr = &xgandalf_opts;
args.pinkindexer_opts_ptr = &pinkindexer_opts;
args.fromfile_opts_ptr = &fromfile_opts;
args.asdf_opts_ptr = &asdf_opts;
/* Defaults for process_image arguments */
args.iargs.cell = NULL;
args.iargs.peak_search.noisefilter = 0;
args.iargs.peak_search.median_filter = 0;
args.iargs.tols[0] = 0.05; /* frac (not %) */
args.iargs.tols[1] = 0.05; /* frac (not %) */
args.iargs.tols[2] = 0.05; /* frac (not %) */
args.iargs.tols[3] = deg2rad(1.5); /* radians */
args.iargs.tols[4] = deg2rad(1.5); /* radians */
args.iargs.tols[5] = deg2rad(1.5); /* radians */
args.iargs.peak_search.threshold = 800.0;
args.iargs.peak_search.min_sq_gradient = 100000.0;
args.iargs.peak_search.min_snr = 5.0;
args.iargs.peak_search.min_pix_count = 2;
args.iargs.peak_search.max_pix_count = 200;
args.iargs.peak_search.min_res = 0;
args.iargs.peak_search.max_res = 1200;
args.iargs.peak_search.local_bg_radius = 3;
args.iargs.peak_search.min_snr_biggest_pix = 7.0; /* peak finder 9 */
args.iargs.peak_search.min_snr_peak_pix = 6.0;
args.iargs.peak_search.min_sig = 11.0;
args.iargs.peak_search.min_peak_over_neighbour = -INFINITY;
args.iargs.peak_search.check_hdf5_snr = 0;
args.iargs.peak_search.peakfinder8_fast = 0;
args.iargs.pf_private = NULL;
args.iargs.dtempl = NULL;
args.iargs.peak_search.method = PEAK_ZAEF;
args.iargs.peak_search.half_pixel_shift = 1;
args.iargs.peak_search.pk_inn = -1.0;
args.iargs.peak_search.pk_mid = -1.0;
args.iargs.peak_search.pk_out = -1.0;
args.iargs.ir_inn = -1.0;
args.iargs.ir_mid = -1.0;
args.iargs.ir_out = -1.0;
args.iargs.peak_search.use_saturated = 1;
args.iargs.peak_search.revalidate = 1;
args.iargs.stream_flags = STREAM_PEAKS | STREAM_REFLECTIONS;
args.iargs.stream_nonhits = 1;
args.iargs.int_diag = INTDIAG_NONE;
args.iargs.min_peaks = 0;
args.iargs.overpredict = 0;
args.iargs.cell_params_only = 0;
args.iargs.wait_for_file = 0;
args.iargs.ipriv = NULL; /* No default */
args.iargs.int_meth = integration_method("rings-nocen-nosat-nograd", NULL);
args.iargs.push_res = +INFINITY;
args.iargs.highres = +INFINITY;
args.iargs.fix_profile_r = -1.0;
args.iargs.fix_divergence = -1.0;
args.iargs.no_image_data = 0;
args.iargs.no_mask_data = 0;
args.iargs.wavelength_estimate = NAN;
args.iargs.clen_estimate = NAN;
args.iargs.n_threads = 1;
args.iargs.data_format = DATA_SOURCE_TYPE_UNKNOWN;
argp_program_version_hook = show_version;
static char doc[] = "Index and integrate snapshot diffraction images.\v"
"For more information including a tutorial, visit "
"https://www.desy.de/~twhite/crystfel";
static struct argp_option options[] = {
{NULL, 0, 0, OPTION_DOC, "Basic options:", 2},
{NULL, 'h', NULL, OPTION_HIDDEN, NULL},
{NULL, 'v', NULL, OPTION_HIDDEN, NULL},
{"input", 'i', "infile", 0, "List of input image filenames"},
{"output", 'o', "filename.stream", 0, "Output stream filename"},
{"geometry",'g', "experiment.geom", 0, "Detector geometry filename"},
{"prefix", 'x', "/path/to/images/", OPTION_NO_USAGE, "Prefix filenames from input "
"file"},
{NULL, 'j', "nproc", 0, "Run this many analyses in parallel, default 1"},
{"basename", 201, NULL, OPTION_NO_USAGE, "Remove director parts from the "
"filenames"},
{"no-check-prefix", 202, NULL, OPTION_NO_USAGE, "Don't attempt to correct the "
"--prefix"},
{"highres", 203, "res", OPTION_NO_USAGE, "Absolute resolution cutoff in Angstroms"},
{"profile", 204, NULL, OPTION_NO_USAGE, "Show timing data for performance "
"monitoring"},
{"temp-dir", 205, "path", OPTION_NO_USAGE, "Location for temporary folder"},
{"wait-for-file", 206, "seconds", OPTION_NO_USAGE, "Wait for each file before "
"processing"},
{"zmq-input", 207, "addr", OPTION_NO_USAGE, "Receive data over ZeroMQ from "
"this location"},
{"no-image-data", 208, NULL, OPTION_NO_USAGE, "Do not load image data"},
{"spectrum-file", 209, "fn", OPTION_NO_USAGE | OPTION_HIDDEN,
"File containing radiation spectrum"},
{"no-mask-data", 210, NULL, OPTION_NO_USAGE, "Do not load mask data"},
{"zmq-subscribe", 211, "tag", OPTION_NO_USAGE, "Subscribe to ZMQ message"
"type"},
{"zmq-request", 212, "str", OPTION_NO_USAGE, "Request messages using"
"this string."},
{"asapo-endpoint", 213, "str", OPTION_NO_USAGE, "ASAP::O endpoint"},
{"asapo-token", 214, "str", OPTION_NO_USAGE, "ASAP::O token"},
{"asapo-beamtime", 215, "str", OPTION_NO_USAGE, "ASAP::O beamtime ID"},
{"asapo-group", 217, "str", OPTION_NO_USAGE, "ASAP::O group ID"},
{"asapo-source", 218, "str", OPTION_NO_USAGE, "ASAP::O data source"},
{"data-format", 219, "str", OPTION_NO_USAGE, "Streamed data format"},
{"asapo-stream", 220, "str", OPTION_NO_USAGE, "ASAP::O stream name"},
{"asapo-wait-for-stream", 221, NULL, OPTION_NO_USAGE,
"Wait for ASAP::O stream to appear"},
{"cpu-pin", 222, NULL, OPTION_NO_USAGE, "Pin worker processes to CPUs"},
{NULL, 0, 0, OPTION_DOC, "Peak search options:", 3},
{"peaks", 301, "method", 0, "Peak search method. Default: zaef"},
{"peak-radius", 302, "r1,r2,r3", OPTION_NO_USAGE, "Radii for peak search"},
{"min-peaks", 303, "n", OPTION_NO_USAGE, "Minimum number of peaks for indexing"},
{"hdf5-peaks", 304, "p", OPTION_HIDDEN, "Location of peak table in HDF5 file"},
{"median-filter", 305, "n", OPTION_NO_USAGE, "Apply median filter to image data"},
{"filter-noise", 306, NULL, OPTION_NO_USAGE, "Apply noise filter to image data"},
{"threshold", 't', "adu", OPTION_NO_USAGE, "Threshold for peak detection "
"(zaef only, default 800)"},
{"min-squared-gradient", 307, "n", OPTION_NO_USAGE, "Minimum squared gradient "
"(zaef only, default 100000)"},
{"min-gradient", 307, "n", OPTION_ALIAS | OPTION_HIDDEN, NULL},
{"min-snr", 308, "n", OPTION_NO_USAGE, "Minimum signal/noise ratio for peaks "
"(zaef,peakfinder8,peakfinder9 only, default 5)"},
{"min-pix-count", 309, "n", OPTION_NO_USAGE, "Minimum number of pixels per peak "
"(peakfinder8 only, default 2)"},
{"max-pix-count", 310, "n", OPTION_NO_USAGE, "Maximum number of pixels per peak "
"(peakfinder8 only, default 2)"},
{"local-bg-radius", 311, "n", OPTION_NO_USAGE, "Radius (pixels) for local "
"background estimation (peakfinder8/9 only, default 3)"},
{"min-res", 312, "n", OPTION_NO_USAGE, "Minimum resoultion (pixels) for peak "
"search (peakfinder8 only, default 0)"},
{"max-res", 313, "n", OPTION_NO_USAGE, "Maximum resoultion (pixels) for peak "
"search (peakfinder8 only, default 1200)"},
{"min-snr-biggest-pix", 314, "n", OPTION_NO_USAGE, "Minimum SNR of the biggest "
"pixel in the peak (peakfinder9 only)"},
{"min-snr-peak-pix", 315, "n", OPTION_NO_USAGE, "Minimum SNR of peak pixel "
"(peakfinder9 only)"},
{"min-sig", 316, "n", OPTION_NO_USAGE, "Minimum standard deviation of the "
"background (peakfinder9 only)"},
{"min-peak-over-neighbour", 317, "n", OPTION_NO_USAGE, "Minimum difference between "
"highest pixel and neighbours (peakfinder9 only, just for speed)"},
{"no-use-saturated", 318, NULL, OPTION_NO_USAGE, "Reject saturated peaks"},
{"no-revalidate", 319, NULL, OPTION_NO_USAGE, "Don't re-integrate and check HDF5 "
"or MsgPack peaks"},
{"no-half-pixel-shift", 320, NULL, OPTION_NO_USAGE, "Don't offset HDF5 peak "
"locations by 0.5 pixels"},
{"check-hdf5-snr", 321, NULL, OPTION_NO_USAGE, "Check SNR for peaks from HDF5, "
"CXI or MsgPack (see --min-snr)"},
{"peakfinder8-fast", 322, NULL, OPTION_NO_USAGE, "peakfinder8 fast execution"},
{NULL, 0, 0, OPTION_DOC, "Indexing options:", 4},
{"indexing", 400, "method", 0, "List of indexing methods"},
{NULL, 'z', "method", OPTION_HIDDEN | OPTION_ALIAS, NULL},
{"pdb", 'p', "parameters.cell", 0, "PDB or CrystFEL Unit Cell File"},
{"tolerance", 401, "a,b,c,al,be,ga", OPTION_NO_USAGE, "Tolerances for cell "
"comparison in percent and degrees, default 5,5,5,1.5,1.5,1.5"},
{"no-check-cell", 402, NULL, OPTION_NO_USAGE, "Don't check cell parameters "
"against target cell"},
{"check-cell", 403, NULL, OPTION_HIDDEN, NULL},
{"multi", 404, NULL, OPTION_NO_USAGE, "Repeat indexing to index multiple hits"},
{"no-multi", 405, NULL, OPTION_HIDDEN, NULL},
{"no-retry", 406, NULL, OPTION_NO_USAGE, "Don't repeat indexing to increase "
"indexing rate"},
{"retry", 407, NULL, OPTION_HIDDEN, NULL},
{"no-refine", 408, NULL, OPTION_NO_USAGE, "Skip prediction refinement"},
{"refine", 409, NULL, OPTION_HIDDEN, NULL},
{"no-check-peaks", 410, NULL, OPTION_NO_USAGE, "Don't check that most peaks can be "
"accounted for by the indexing solution"},
{"check-peaks", 411, NULL, OPTION_HIDDEN, NULL},
{"no-cell-combinations", 412, NULL, OPTION_HIDDEN, NULL},
{"wavelength-estimate", 413, "metres", 0,
"Estimate of the incident radiation wavelength, in metres."},
{"max-indexer-threads", 414, "n", 0,
"Maximum number of threads allowed for indexing engines."},
{"camera-length-estimate", 415, "metres", 0,
"Estimate of the camera length, in metres."},
{NULL, 0, 0, OPTION_DOC, "Integration options:", 5},
{"integration", 501, "method", OPTION_NO_USAGE, "Integration method"},
{"fix-profile-radius", 502, "r", OPTION_NO_USAGE, "Fix profile radius for spot "
"prediction, instead of automatically determining"},
{"fix-bandwidth", 503, "bw", OPTION_NO_USAGE, "Set the bandwidth for spot "
"prediction"},
{"fix-divergence", 504, "deg", OPTION_NO_USAGE, "Set the divergence (full angle) "
"for spot prediction"},
{"int-radius", 505, "r1,r2,r3", 0, "Set the integration radii (inner,mid,outer)"},
{"int-diag", 506, "condition", 0, "Show debugging information about reflections"},
{"push-res", 507, "dist", 0, "Integrate higher than apparent resolution cutoff (m^-1)"},
{"overpredict", 508, NULL, 0, "Over-predict reflections"},
{"cell-parameters-only", 509, NULL, 0, "Don't predict reflections at all"},
{NULL, 0, 0, OPTION_DOC, "Output options:", 6},
{"no-non-hits-in-stream", 601, NULL, OPTION_NO_USAGE, "Don't include non-hits in "
"stream (see --min-peaks)"},
{"copy-hdf5-field", 602, "f", OPTION_HIDDEN, NULL},
{"copy-header", 602, "f", OPTION_NO_USAGE, "Put the value of this image header "
"field into the stream"},
{"no-peaks-in-stream", 603, NULL, OPTION_NO_USAGE, "Don't put peak search results "
"in stream"},
{"no-refls-in-stream", 604, NULL, OPTION_NO_USAGE, "Don't put integration results "
"in stream"},
{"serial-start", 605, "n", OPTION_NO_USAGE, "Start the serial numbers in the stream "
"here"},
{"harvest-file", 606, "filename", OPTION_NO_USAGE, "Write the actual parameters "
"used in JSON format"},
{NULL, 0, 0, OPTION_DOC, "More information:", 99},
{0}
};
static struct argp_child argp_children[] = {
{&taketwo_argp, 0, NULL, -2},
{&felix_argp, 0, NULL, -2},
{&xgandalf_argp, 0, NULL, -2},
{&pinkIndexer_argp, 0, NULL, -2},
{&fromfile_argp, 0, NULL, -2},
{&asdf_argp, 0, NULL, -2},
{0}
};
static struct argp argp = { options, parse_arg, NULL, doc,
argp_children, NULL, NULL };
if ( argp_parse(&argp, argc, argv, 0, NULL, &args) ) return 1;
/* Check for minimal information */
if ( (args.filename == NULL)
&& (args.zmq_params.addr == NULL)
&& (args.asapo_params.endpoint == NULL) ) {
ERROR("You need to provide the input filename (use -i)\n");
return 1;
}
if ( args.geom_filename == NULL ) {
ERROR("You need to specify the geometry filename (use -g)\n");
return 1;
}
if ( args.outfile == NULL ) {
ERROR("You need to specify the output filename (use -o)\n");
return 1;
}
if ( (args.filename != NULL) && (args.zmq_params.addr != NULL) ) {
ERROR("The options --input and --zmq-input are mutually "
"exclusive.\n");
return 1;
}
if ( (args.filename != NULL) && (args.asapo_params.endpoint != NULL) ) {
ERROR("The options --input and --asapo-endpoint are mutually "
"exclusive.\n");
return 1;
}
if ( (args.asapo_params.endpoint != NULL) && (args.zmq_params.addr != NULL) ) {
ERROR("The options --asapo-endpoint and --zmq-input are mutually "
"exclusive.\n");
return 1;
}
if ( (args.zmq_params.request != NULL) && (args.zmq_params.n_subscriptions > 0) ) {
ERROR("The options --zmq-request and --zmq-subscribe are "
"mutually exclusive.\n");
return 1;
}
if ( (args.filename != NULL) && is_hdf5_file(args.filename, &err) ) {
ERROR("Your input file appears to be an HDF5 file.\n");
ERROR("The input file should be a list of data files, not the "
"data file itself.\n");
ERROR("If you have only one input file, try the following:\n");
ERROR(" echo %s > files.lst\n", args.filename);
ERROR(" indexamajig -i files.lst -o %s -g %s ...\n",
args.outfile, args.geom_filename);
return 1;
} else if ( err ) {
ERROR("Couldn't open '%s'\n", args.filename);
return 1;
}
/* Open input */
if ( args.filename != NULL ) {
if ( strcmp(args.filename, "-") == 0 ) {
fh = stdin;
} else {
fh = fopen(args.filename, "r");
}
if ( fh == NULL ) {
ERROR("Failed to open input file '%s'\n", args.filename);
return 1;
}
}
/* Check prefix (if given) */
if ( args.check_prefix ) {
args.prefix = check_prefix(args.prefix);
}
/* Check number of processes */
if ( args.n_proc == 0 ) {
ERROR("Invalid number of processes.\n");
return 1;
}
/* Load data template (new API) */
args.iargs.dtempl = data_template_new_from_file(args.geom_filename);
if ( args.iargs.dtempl == NULL ) {
ERROR("Failed to read detector geometry from '%s'\n",
args.geom_filename);
return 1;
}
/* Add any headers we need to copy */
for ( r=0; r<args.n_copy_headers; r++ ) {
data_template_add_copy_header(args.iargs.dtempl,
args.copy_headers[r]);
}
/* If no integration radii were given, apply the defaults */
if ( args.iargs.ir_inn < 0 ) {
STATUS("WARNING: You did not specify --int-radius.\n");
STATUS("WARNING: I will use the default values, which are"
" probably not appropriate for your patterns.\n");
args.iargs.ir_inn = 4.0;
args.iargs.ir_mid = 5.0;
args.iargs.ir_out = 7.0;
}
/* If no peak radii were given, copy the integration radii */
if ( args.iargs.peak_search.pk_inn < 0.0 ) {
args.iargs.peak_search.pk_inn = args.iargs.ir_inn;
args.iargs.peak_search.pk_mid = args.iargs.ir_mid;
args.iargs.peak_search.pk_out = args.iargs.ir_out;
}
/* Load unit cell (if given) */
if ( args.cellfile != NULL ) {
args.iargs.cell = load_cell_from_file(args.cellfile);
if ( args.iargs.cell == NULL ) {
ERROR("Couldn't read unit cell (from %s)\n", args.cellfile);
return 1;
}
free(args.cellfile);
} else {
args.iargs.cell = NULL;
}
tmpdir = create_tempdir(args.temp_location);
if ( tmpdir == NULL ) return 1;
/* Change into temporary folder, temporarily, to control the crap
* dropped by indexing programs during setup */
rn = getcwd(NULL, 0);
r = chdir(tmpdir);
if ( r ) {
ERROR("Failed to chdir to temporary folder: %s\n",
strerror(errno));
return 1;
}
/* Auto-detect indexing methods if 'requested' */
if ( args.indm_str == NULL ) {
STATUS("No indexing methods specified. I will try to ");
STATUS("automatically detect the available methods.\n");
STATUS("To disable auto-detection of indexing methods, specify ");
STATUS("which methods to use with --indexing=<methods>.\n");
STATUS("Use --indexing=none to disable indexing and integration.\n");
args.indm_str = detect_indexing_methods(args.iargs.cell);
}
wl_from_dt = data_template_get_wavelength_if_possible(args.iargs.dtempl);
if ( !isnan(wl_from_dt) ) {
if ( !isnan(args.iargs.wavelength_estimate) ) {
ERROR("WARNING: Ignoring your value for "
"--wavelength-estimate because the geometry file "
"already contains a static value.\n");
}
args.iargs.wavelength_estimate = wl_from_dt;
}
clen_from_dt = data_template_get_clen_if_possible(args.iargs.dtempl);
if ( !isnan(clen_from_dt) ) {
if ( !isnan(args.iargs.clen_estimate) ) {
ERROR("WARNING: Ignoring your value for "
"--camera-length-estimate because the geometry file "
"already contains a static value.\n");
}
args.iargs.clen_estimate = clen_from_dt;
}
/* Prepare the indexing system */
if ( args.indm_str == NULL ) {
ERROR("No indexing method specified, and no usable indexing ");
ERROR("methods auto-detected.\n");
ERROR("Install some indexing programs (mosflm,dirax etc), or ");
ERROR("try again with --indexing=none.\n");
return 1;
} else if ( strcmp(args.indm_str, "none") == 0 ) {
STATUS("Indexing/integration disabled.\n");
if ( args.iargs.cell != NULL ) {
STATUS("Ignoring your unit cell.\n");
}
args.iargs.ipriv = NULL;
} else {
int i, n;
const IndexingMethod *methods;
IndexingFlags flags = 0;
if ( args.iargs.cell != NULL ) {
STATUS("This is what I understood your unit cell to be:\n");
cell_print(args.iargs.cell);
} else {
STATUS("No reference unit cell provided.\n");
}
if ( args.if_checkcell ) {
flags |= INDEXING_CHECK_CELL;
}
if ( args.if_refine ) {
flags |= INDEXING_REFINE;
}
if ( args.if_peaks ) {
flags |= INDEXING_CHECK_PEAKS;
}
if ( args.if_multi ) {
flags |= INDEXING_MULTI;
}
if ( args.if_retry ) {
flags |= INDEXING_RETRY;
}
args.iargs.ipriv = setup_indexing(args.indm_str,
args.iargs.cell,
args.iargs.tols,
flags,
args.iargs.wavelength_estimate,
args.iargs.clen_estimate,
args.iargs.n_threads,
taketwo_opts,
xgandalf_opts,
pinkindexer_opts,
felix_opts,
fromfile_opts,
asdf_opts);
free(args.filename);
if ( args.iargs.ipriv == NULL ) {
ERROR("Failed to set up indexing system\n");
return 1;
}
methods = indexing_methods(args.iargs.ipriv, &n);
for ( i=0; i<n; i++ ) {
if ( (methods[i] & INDEXING_METHOD_MASK) == INDEXING_PINKINDEXER ) {
/* Extend timeout if using pinkIndexer */
timeout = 3000;
break;
}
}
}
/* Change back to where we were before. Sandbox code will create
* worker subdirs inside the temporary folder, and process_image will
* change into them. */
r = chdir(rn);
if ( r ) {
ERROR("Failed to chdir: %s\n", strerror(errno));
return 1;
}
free(rn);
/* Open output stream */
st = stream_open_for_write(args.outfile, args.iargs.dtempl);
if ( st == NULL ) {
ERROR("Failed to open stream '%s'\n", args.outfile);
return 1;
}
/* Write audit info */
stream_write_commandline_args(st, argc, argv);
stream_write_geometry_file(st, args.geom_filename);
stream_write_target_cell(st, args.iargs.cell);
stream_write_indexing_methods(st, args.indm_str);
if ( (args.harvest_file != NULL) && (args.serial_start <= 1) ) {
write_harvest_file(&args.iargs, args.harvest_file,
args.if_multi, args.if_refine, args.if_retry,
args.if_peaks, args.if_checkcell);
}
free(args.outfile);
free(args.indm_str);
gsl_set_error_handler_off();
struct pf8_private_data *pf8_data = NULL;
struct detgeom *detgeom = NULL;
if ( args.iargs.peak_search.method == PEAK_PEAKFINDER8 ) {
detgeom = data_template_get_2d_detgeom_if_possible(args.iargs.dtempl);
pf8_data = prepare_peakfinder8(detgeom, args.iargs.peak_search.peakfinder8_fast);
args.iargs.pf_private = pf8_data;
}
r = create_sandbox(&args.iargs, args.n_proc, args.prefix, args.basename,
fh, st, tmpdir, args.serial_start,
&args.zmq_params, &args.asapo_params,
timeout, args.profile, args.cpu_pin);
if ( pf8_data != NULL ) free_pf8_private_data(pf8_data);
if ( detgeom != NULL) detgeom_free(detgeom);
cell_free(args.iargs.cell);
free(args.prefix);
free(args.temp_location);
free(tmpdir);
data_template_free(args.iargs.dtempl);
stream_close(st);
cleanup_indexing(args.iargs.ipriv);
return r;
}
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