/* * felix.c * * Invoke Felix for multi-crystal autoindexing. * * Copyright © 2015-2017 Deutsches Elektronen-Synchrotron DESY, * a research centre of the Helmholtz Association. * * Authors: * 2015 Thomas White * 2015 Kenneth Beyerlein * * 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 . * */ #ifdef HAVE_CONFIG_H #include #endif #include #include #include #include #include #include #include #include #include #include #include #ifdef HAVE_CLOCK_GETTIME #include #else #include #endif #include "image.h" #include "utils.h" #include "peaks.h" #include "cell.h" #include "cell-utils.h" #include "felix.h" #define FELIX_VERBOSE 0 #define MAX_MEAN_IA 0.25 #define MIN_NGV 15 #define MIN_NGV_UNIQUE 10 /* Global private data, prepared once */ struct felix_private { IndexingMethod indm; UnitCell *cell; /* Options specific to Felix */ int spacegroup; float tthrange_min; float tthrange_max; float etarange_min; float etarange_max; float domega; float omegarange_min; float omegarange_max; int min_measurements; /* related to "cuts" */ float min_completeness; /* related to "cuts" */ float min_uniqueness; /* related to "cuts" */ int n_voxels; /* related to "frustsumsize" */ float test_fraction; /* related to "frustsumsize" */ float sigma_tth; /* related to "uncertainties" */ float sigma_eta; /* related to "uncertainties" */ float sigma_omega; /* related to "uncertainties" */ int n_sigmas; int force4frustums; /*Felix v0.3 options*/ int orispace_frustum; int orispace_octa; char *readhkl_file; float maxtime; }; /* Data needed to call Felix */ struct felix_data { struct felix_private *gp; /* Low-level stuff */ int pty; pid_t pid; char *rbuffer; int rbufpos; int rbuflen; }; static int read_felix(struct felix_private *gp, struct image *image, char *filename) { FILE *fh; int d1; float d2; float ubi11, ubi12, ubi13; float ubi21, ubi22, ubi23; float ubi31, ubi32, ubi33; float mean_ia; int ngv; char line[1024]; int r; int n_crystals = 0; fh = fopen(filename, "r"); if ( fh == NULL ) { ERROR("Can't open '%s'\n", filename); return 0; } /* Read and discard first line */ if ( fgets( line, 1024, fh ) == NULL ) { ERROR("Failed to read *.felix file.\n"); return 0; } do { Crystal *cr; UnitCell *cell; /* One line per grain */ if ( fgets( line, 1024, fh ) == NULL ) { break; } /* File format of the .felix files * version 0.1 - 0.2 * * r = sscanf(line, "%i %f %i %i %f %f %f %f %f %f %f %f %f" * "%f %f %f %f %f %f %f %f %f %f %f %f", * &d1, &mean_ia, &ngv, &ngv_unique, &d2, &d2, &d2, * &d2, &d2, &d2, &d2, &d2, &d2, &d2, &d2, &d2, * &ubi11, &ubi12, &ubi13, * &ubi21, &ubi22, &ubi23, * &ubi31, &ubi32, &ubi33); * * if ( r != 25 ) { * ERROR("Only %i parameters in .felix file\n", r); * return 1; * } */ /* version 0.3 - present */ r = sscanf(line, "%i %f %i %f %f %f %f %f %f" "%f %f %f %f %f %f %f %f %f %f %f %f", &d1, &mean_ia, &ngv, &d2, &d2, &d2, &d2, &d2, &d2, &d2, &d2, &d2, &ubi11, &ubi12, &ubi13, &ubi21, &ubi22, &ubi23, &ubi31, &ubi32, &ubi33); if ( r != 21 ) { ERROR("Only %i parameters in .felix file, " "check version and format.\n", r); return -1; } cell = cell_new(); cell_set_cartesian(cell, ubi12/1e10, ubi13/1e10, ubi11/1e10, ubi22/1e10, ubi23/1e10, ubi21/1e10, ubi32/1e10, ubi33/1e10, ubi31/1e10); cell_set_centering(cell, cell_get_centering(gp->cell)); cr = crystal_new(); if ( cr == NULL ) { ERROR( "Failed to allocate crystal.\n" ); return 0; } crystal_set_cell(cr, cell); /* Poor indexing criterion for Felix v0.1 * * if (mean_ia > MAX_MEAN_IA || ngv < MIN_NGV || * ngv_unique < MIN_NGV_UNIQUE ){ * crystal_set_user_flag(cr, 1); */ /* Poor indexing criterion for Felix v0.3 */ if ( mean_ia > MAX_MEAN_IA || ngv < MIN_NGV ){ crystal_set_user_flag(cr, 1); } /* All crystals are saved to the image, * but only good ones will be later written to the stream file. */ image_add_crystal(image, cr); n_crystals++; } while ( !feof(fh) ); fclose(fh); if ( gp->indm & INDEXING_CHECK_PEAKS ) { if ( !peak_sanity_check(image, image->crystals, image->n_crystals) ) { free_all_crystals(image); return 0; } } return n_crystals; } static void gs_parseline(char *line, struct image *image, struct felix_data *gs) { #if FELIX_VERBOSE STATUS("%s\n", line); #endif } static int felix_readable(struct image *image, struct felix_data *gs) { int rval; int no_string = 0; rval = read(gs->pty, gs->rbuffer+gs->rbufpos, gs->rbuflen-gs->rbufpos); if ( (rval == -1) || (rval == 0) ) return 1; gs->rbufpos += rval; assert(gs->rbufpos <= gs->rbuflen); while ( (!no_string) && (gs->rbufpos > 0) ) { int i; int block_ready = 0; /* See if there's a full line in the buffer yet */ for ( i=0; irbufpos-1; i++ ) { /* Means the last value looked at is rbufpos-2 */ if ( (gs->rbuffer[i] == '\r') && ( gs->rbuffer[i+1] == '\n' ) ) { block_ready = 1; break; } } if ( block_ready ) { unsigned int new_rbuflen; unsigned int endbit_length; char *block_buffer = NULL; block_buffer = malloc(i+1); memcpy(block_buffer, gs->rbuffer, i); block_buffer[i] = '\0'; if ( block_buffer[0] == '\r' ) { memmove(block_buffer, block_buffer+1, i); } gs_parseline(block_buffer, image, gs); free(block_buffer); endbit_length = i+2; /* Now the block's been parsed, it should be * forgotten about */ memmove(gs->rbuffer, gs->rbuffer + endbit_length, gs->rbuflen - endbit_length); /* Subtract the number of bytes removed */ gs->rbufpos = gs->rbufpos - endbit_length; new_rbuflen = gs->rbuflen - endbit_length; if ( new_rbuflen == 0 ) new_rbuflen = 256; gs->rbuffer = realloc(gs->rbuffer, new_rbuflen); gs->rbuflen = new_rbuflen; } else { if ( gs->rbufpos == gs->rbuflen ) { /* More buffer space is needed */ gs->rbuffer = realloc(gs->rbuffer, gs->rbuflen + 256); gs->rbuflen = gs->rbuflen + 256; /* The new space gets used at the next * read, shortly... */ } no_string = 1; } } return 0; } static void write_gve(struct image *image, struct felix_private *gp) { FILE *fh; int i; char filename[1024]; double a, b, c, al, be, ga; snprintf(filename, 1023, "xfel-%i.gve", image->id); fh = fopen(filename, "w"); if ( !fh ) { ERROR("Couldn't open temporary file '%s'\n", filename); return; } cell_get_parameters(gp->cell, &a, &b, &c, &al, &be, &ga); fprintf(fh, "%.6f %.6f %.6f %.6f %.6f %.6f P\n", a*1e10, b*1e10, c*1e10, rad2deg(al), rad2deg(be), rad2deg(ga)); fprintf(fh, "# wavelength = %.6f\n", image->lambda*1e10); fprintf(fh, "# wedge = 0.000000\n"); fprintf(fh, "# ds h k l\n"); fprintf(fh, "# xr yr zr xc yc ds eta omega\n"); for ( i=0; ifeatures); i++ ) { struct imagefeature *f; f = image_get_feature(image->features, i); if ( f == NULL ) continue; fprintf(fh, "%.6f %.6f %.6f 0 0 %.6f %.6f %.6f 0\n", f->rz/1e10, f->rx/1e10, f->ry/1e10, modulus(f->rx, f->ry, f->rz)/1e10, /* dstar */ rad2deg(atan2(f->ry, f->rx)), 0.0); /* eta, omega */ } fclose(fh); } static char *write_ini(struct image *image, struct felix_private *gp) { FILE *fh; char *filename; char gveFilename[1024]; char logFilename[1024]; double tt; filename = malloc(1024); if ( filename == NULL ) return NULL; snprintf(filename, 1023, "xfel-%i.ini", image->id); snprintf(gveFilename, 1023, "xfel-%i.gve", image->id); snprintf(logFilename, 1023, "xfel-%i.log", image->id); fh = fopen(filename, "w"); if ( !fh ) { ERROR("Couldn't open temporary file '%s'\n", filename); free(filename); return NULL; } get_q_for_panel(image->det->furthest_out_panel, image->det->furthest_out_fs, image->det->furthest_out_ss, &tt, 1.0/image->lambda); fprintf(fh, "spacegroup %i\n", gp->spacegroup); fprintf(fh, "tthrange %f %f\n", gp->tthrange_min, gp->tthrange_max); fprintf(fh, "etarange %f %f\n", gp->etarange_min, gp->etarange_max); fprintf(fh, "domega %f\n", gp->domega); fprintf(fh, "omegarange %f %f\n", gp->omegarange_min, gp->omegarange_max); fprintf(fh, "filespecs %s %s\n", gveFilename, logFilename); fprintf(fh, "cuts %i %f %f\n", gp->min_measurements, gp->min_completeness, gp->min_uniqueness); fprintf(fh, "frustumsize %i %f\n", gp->n_voxels, gp->test_fraction); fprintf(fh, "uncertainties %f %f %f\n", gp->sigma_tth, gp->sigma_eta, gp->sigma_omega); fprintf(fh, "nsigmas %i\n", gp->n_sigmas); if ( gp->force4frustums == 1 ){ fprintf(fh, "force4frustums\n"); } if ( gp->orispace_frustum == 1 ){ fprintf(fh, "orispace frustum\n"); } else if ( gp->orispace_octa ==1 ){ fprintf(fh, "orispace octa\n"); } else{ ERROR("No felix supported orispace specified.\n"); free(filename); filename = NULL; } /* If an hkl file is not specified, generate the peak list. */ if ( gp->readhkl_file != NULL ){ fprintf(fh, "readhkl %s\n", gp->readhkl_file); } else{ fprintf(fh, "genhkl\n"); } fprintf(fh, "maxtime %f\n", gp->maxtime); fclose(fh); return filename; } int felix_index(struct image *image, IndexingPrivate *ipriv) { unsigned int opts; int status; int rval; struct felix_data *felix; struct felix_private *gp = (struct felix_private *) ipriv; char *ini_filename; char gff_filename[1024]; write_gve (image, gp); ini_filename = write_ini (image, gp); if ( ini_filename == NULL ) { ERROR("Failed to write ini file for Felix.\n"); return 0; } felix = malloc(sizeof(struct felix_data)); if ( felix == NULL ) { ERROR("Couldn't allocate memory for Felix data.\n"); return 0; } felix->gp = gp; snprintf(gff_filename, 1023, "xfel-%i.felix", image->id); remove(gff_filename); felix->pid = forkpty(&felix->pty, NULL, NULL, NULL); if ( felix->pid == -1 ) { ERROR("Failed to fork for Felix: %s\n", strerror(errno)); return 0; } if ( felix->pid == 0 ) { /* Child process: invoke Felix */ struct termios t; /* Turn echo off */ tcgetattr(STDIN_FILENO, &t); t.c_lflag &= ~(ECHO | ECHOE | ECHOK | ECHONL); tcsetattr(STDIN_FILENO, TCSANOW, &t); STATUS("Running Felix '%s'\n", ini_filename); execlp("Felix", "Felix", ini_filename, (char *)NULL); ERROR("Failed to invoke Felix.\n"); _exit(0); } free(ini_filename); felix->rbuffer = malloc(256); felix->rbuflen = 256; felix->rbufpos = 0; /* Set non-blocking */ opts = fcntl(felix->pty, F_GETFL); fcntl(felix->pty, F_SETFL, opts | O_NONBLOCK); do { fd_set fds; struct timeval tv; int sval; FD_ZERO(&fds); FD_SET(felix->pty, &fds); tv.tv_sec = gp->maxtime + 1.0; tv.tv_usec = 0; sval = select(felix->pty+1, &fds, NULL, NULL, &tv); if ( sval == -1 ) { const int err = errno; switch ( err ) { case EINTR: STATUS("Restarting select()\n"); rval = 0; break; default: ERROR("select() failed: %s\n", strerror(err)); rval = 1; } } else if ( sval != 0 ) { rval = felix_readable(image, felix); } else { ERROR("No response from Felix..\n"); rval = 1; } } while ( !rval ); close(felix->pty); free(felix->rbuffer); waitpid(felix->pid, &status, 0); if ( status != 0 ) { ERROR("Felix either timed out, or is not working properly.\n"); free(felix); return 0; } rval = read_felix(gp, image, gff_filename); free(felix); return rval; } static void parse_options(const char *options, struct felix_private *gp) { char *temp_options; char *option; char *freeme; temp_options = strdup(options); freeme = temp_options; while ( (option=strsep(&temp_options, ",")) != NULL ) { if ( strncmp(option, "spacegroup=", 11) == 0 ){ gp->spacegroup = atoi(option+11); } if ( strncmp(option, "tthrange_min=", 13) == 0 ){ gp->tthrange_min = atof(option+13); } if ( strncmp(option, "tthrange_max=", 13 ) == 0 ){ gp->tthrange_max = atof(option+13); } if ( strncmp(option, "etarange_min=", 13 ) == 0 ){ gp->etarange_min = atof(option+13); } if ( strncmp(option, "etarange_max=", 13 ) == 0 ){ gp->etarange_max = atof(option+13); } if ( strncmp(option, "domega=", 7) == 0 ){ gp->domega = atof(option+7); } if ( strncmp(option, "omegarange_min=", 15) == 0 ){ gp->omegarange_min = atof(option+15); } if ( strncmp(option, "omegarange_max=", 15) == 0 ){ gp->omegarange_max = atof(option+15); } if ( strncmp(option, "min_measurements=", 17) == 0 ){ gp->min_measurements = atoi(option+17); } if ( strncmp(option, "min_completeness=", 17) == 0 ){ gp->min_completeness = atof(option+17); } if ( strncmp(option, "min_uniqueness=", 15) == 0 ){ gp->min_uniqueness = atof(option+15); } if ( strncmp(option, "n_voxels=", 9) == 0 ){ gp->n_voxels = atoi(option+9); } if ( strncmp(option, "test_fraction=", 14) == 0 ){ gp->test_fraction = atof(option+14); } if ( strncmp(option, "sigma_tth=", 10) == 0 ){ gp->sigma_tth = atof(option+10); } if ( strncmp(option, "sigma_eta=", 10) == 0 ){ gp->sigma_eta = atof(option+10); } if ( strncmp(option, "sigma_omega=", 12) == 0 ){ gp->sigma_omega = atof(option+12); } if ( strncmp(option, "n_sigmas=", 9) == 0 ){ gp->n_sigmas = atoi(option+9); } if ( strncmp(option, "force4frustums", 14) == 0 ){ gp->force4frustums = 1; } /* Only allow one orispace command. * orispace frustum is the default, so have to turn off to use octa. */ if ( strncmp(option, "orispace_octa", 13) == 0 ){ gp->orispace_octa = 1; gp->orispace_frustum = 0; } if ( strncmp(option, "readhkl=", 8) == 0 ){ gp->readhkl_file = strdup(option+8); } if ( strncmp(option, "maxtime=", 8) == 0 ){ gp->maxtime = atof(option+8); } } free(freeme); free(option); } void *felix_prepare(IndexingMethod *indm, UnitCell *cell, struct detector *det, float *ltl, const char *options) { struct felix_private *gp; if ( cell == NULL ) { ERROR("Felix needs a unit cell.\n"); return NULL; } gp = calloc(1, sizeof(*gp)); if ( gp == NULL ) return NULL; /* Flags that Felix knows about */ *indm &= INDEXING_METHOD_MASK | INDEXING_CHECK_PEAKS | INDEXING_USE_LATTICE_TYPE | INDEXING_USE_CELL_PARAMETERS | INDEXING_CONTROL_FLAGS; gp->cell = cell; gp->indm = *indm; /* Default values of felix options */ gp->spacegroup = 0; gp->tthrange_min = 0; gp->tthrange_max = 30.0; gp->etarange_min = 0; gp->etarange_max = 360; gp->domega = 2; gp->omegarange_min = -1.0; gp->omegarange_max = 1.0; gp->min_measurements = 15; gp->min_completeness = 0.001; gp->min_uniqueness = 0.5; gp->n_voxels = 100; gp->test_fraction = 0.75; gp->sigma_tth = 0.15; gp->sigma_eta = 0.2; gp->sigma_omega = 0.2; gp->n_sigmas = 2; gp->force4frustums = 0; gp->orispace_frustum = 1; gp->orispace_octa = 0; gp->readhkl_file = NULL; gp->maxtime = 30.0; /* Parse the options string and fill in the necessary * private variables. */ if ( options != NULL ) parse_options(options, gp); /* Make sure that they at least specified the spacegroup number.*/ if ( gp->spacegroup == 0 ) { ERROR("Felix requires that you specify the spacegroup number.\n"); ERROR("You should use the argument --felix-options=spacegroup=xx\n"); return NULL; } return (IndexingPrivate *)gp; } void felix_cleanup(IndexingPrivate *pp) { struct felix_private *p; p = (struct felix_private *) pp; free(p->readhkl_file); free(p); }