From 70a08c4823808e3d35ed43334032b731aa5fe8d6 Mon Sep 17 00:00:00 2001 From: Cornelius Gati Date: Mon, 28 Jan 2013 18:31:58 +0100 Subject: Tried to fix errors in xds.c --- libcrystfel/src/index.c | 2 +- libcrystfel/src/index.h | 2 +- libcrystfel/src/xds.c | 269 +++++++++++++----------------------------------- libcrystfel/src/xds.h | 2 +- 4 files changed, 72 insertions(+), 203 deletions(-) (limited to 'libcrystfel/src') diff --git a/libcrystfel/src/index.c b/libcrystfel/src/index.c index 49f5636b..c8a6b08f 100644 --- a/libcrystfel/src/index.c +++ b/libcrystfel/src/index.c @@ -309,7 +309,7 @@ IndexingMethod *build_indexer_list(const char *str, int *need_cell) } else if ( strcmp(methods[i], "mosflm") == 0) { list[i] = INDEXING_MOSFLM; } else if ( strcmp(methods[i], "xds") == 0) { - list[i] = INDEXING_xds; + list[i] = INDEXING_XDS; } else if ( strcmp(methods[i], "reax") == 0) { list[i] = INDEXING_REAX; *need_cell = 1; diff --git a/libcrystfel/src/index.h b/libcrystfel/src/index.h index 406ad317..b2d7553d 100644 --- a/libcrystfel/src/index.h +++ b/libcrystfel/src/index.h @@ -48,7 +48,7 @@ typedef enum { INDEXING_NONE, INDEXING_DIRAX, INDEXING_MOSFLM, - INDEXING_xds, + INDEXING_XDS, INDEXING_REAX, } IndexingMethod; diff --git a/libcrystfel/src/xds.c b/libcrystfel/src/xds.c index d7968d6e..96c4aca3 100644 --- a/libcrystfel/src/xds.c +++ b/libcrystfel/src/xds.c @@ -1,13 +1,14 @@ /* * xds.c * - * Invoke xds crystal autoindexing + * Invoke xds for crystal autoindexing * * Copyright © 2013 Deutsches Elektronen-Synchrotron DESY, * a research centre of the Helmholtz Association. * * Authors: * 2010-2013 Thomas White + * 2013 Cornelius Gati * * This file is part of CrystFEL. * @@ -70,90 +71,6 @@ struct xds_data { }; - -static int read_matrix(struct image *image, char *filename) -{ - FILE *fh; - int d1; - float d2; - float ubi11, ubi12, ubi13; - float ubi21, ubi22, ubi23; - float ubi31, ubi32, ubi33; - char line[1024]; - int r; - - fh = fopen(filename, "r"); - if ( fh == NULL ) { - ERROR("Can't open '%s'\n", filename); - return 1; - } - - /* Read and discard first line */ - if ( fgets(line, 1024, fh) == NULL ) { - ERROR("Failed to read GFF file.\n"); - return 1; - } - - /* One line per grain */ - if ( fgets(line, 1024, fh) == NULL ) { - ERROR("Failed to read GFF file.\n"); - return 1; - } - - STATUS("'%s'\n", line); - - r = sscanf(line, - "%i %f %f %f %f %f %f %f %f %f %f %f %f %f %f %f %f %f %f %f %f %f %f %f", - &d1, &d2, &d2, &d2, &d2, &d2, &d2, &d2, &d2, &d2, &d2, &d2, &d2, &d2, &d2, - &ubi11, &ubi12, &ubi13, &ubi21, &ubi22, &ubi23, &ubi31, &ubi32, &ubi33); - - if ( r != 24 ) { - ERROR("Only %i parameters in GFF file\n", r); - return 1; - } - - fclose(fh); - - image->candidate_cells[0] = cell_new(); - -// cell_set_cartesian(image->candidate_cells[0], -// ubi11/1e10, ubi12/1e10, ubi13/1e10, -// ubi21/1e10, ubi22/1e10, ubi23/1e10, -// ubi31/1e10, ubi32/1e10, ubi33/1e10); - - cell_set_cartesian(image->candidate_cells[0], - ubi12/1e10, ubi13/1e10, ubi11/1e10, - ubi22/1e10, ubi23/1e10, ubi21/1e10, - ubi32/1e10, ubi33/1e10, ubi31/1e10); - - - image->ncells = 1; - cell_print(image->candidate_cells[0]); - - return 0; -} - - -static int xds_readable(struct image *image, - struct xds_data *xds) -{ - int rval; - - rval = read(xds->pty, - xds->rbuffer, xds->rbuflen); - - if ( rval == -1 ) { - ERROR("Read failed: %s\n", strerror(errno)); - return 1; - } - - xds->rbuffer[rval] = '\0'; - - printf("xds: '%s'\n", xds->rbuffer); - - return 0; -} - static void write_spot(struct image *image, const char *filename) { FILE *fh; @@ -167,19 +84,10 @@ static void write_spot(struct image *image, const char *filename) return; } - /* Number of pixels in x, number of pixels in y, pixel size (mm), - * YSCALE, OMEGA */ - fprintf(fh, "%10d %10d %10.8f %10.6f %10.6f\n", 1, 1, 0.0, 1.0, 0.0); - - /* INVERTX, ISWUNG */ - fprintf(fh, "%10d %10d\n", 0, 1); - - /* XBEAM, YBEAM */ - fprintf(fh, "%10.5f %10.5f\n", 0.0, 0.0); - n = image_feature_count(image->features); - for ( i=0; icnx) / p->res; ry = (ys + p->cny) / p->res; - x = -rx*fclen/p->clen; + x = rx*fclen/p->clen; y = ry*fclen/p->clen; /* Peak positions in m */ - fprintf(fh, "%10.2f %10.2f %10.2f %10.2f %10.2f %10.2f\n", - x*1e3, y*1e3, 0.0, 0.0, 1000.0, 10.0); + fprintf(fh, "%10.2f %10.2f %10.2f %10.0f", + x*1e3, y*1e3, 0.0, 0.0); } - - fprintf(fh,"%10.2f %10.2f %10.2f %10.2f %10.2f %10.2f\n", - -999.0,-999.0,-999.0,-999.0,-999.0,-999.0); fclose(fh); } -//void run_xds(struct image *image, UnitCell *cell) +static char *write_INP(struct image *image) { - unsigned int opts; - int status; - int rval; - struct xds_data *xds; - char *ini_filename; - char gff_filename[1024]; - - write_gve(image, cell); - ini_filename = write_ini(image); - - if ( ini_filename == NULL ) { - ERROR("Failed to write ini file for xds.\n"); - return; - } - - xds = malloc(sizeof(struct xds_data)); - if ( xds == NULL ) { - ERROR("Couldn't allocate memory for xds data.\n"); - return; - } - - snprintf(gff_filename, 1023, "xfel-%i.gff", image->id); - remove(gff_filename); - - xds->pid = forkpty(&xds->pty, NULL, NULL, NULL); - if ( xds->pid == -1 ) { - ERROR("Failed to fork for xds: %s\n", strerror(errno)); - return; - } - if ( xds->pid == 0 ) { - - /* Child process: invoke xds */ - struct termios t; + FILE *fh; + char *filename; + //double tt; - /* Turn echo off */ - tcgetattr(STDIN_FILENO, &t); - t.c_lflag &= ~(ECHO | ECHOE | ECHOK | ECHONL); - tcsetattr(STDIN_FILENO, TCSANOW, &t); + filename = malloc(1024); + if ( filename == NULL ) return NULL; - STATUS("Running xds.0.90 '%s'\n", ini_filename); - execlp("xds.0.90", "", ini_filename, (char *)NULL); - ERROR("Failed to invoke xds.\n"); - _exit(0); + snprintf(filename, 1023, filename, image->id); + fh = fopen(filename, "w"); + if ( !fh ) { + ERROR("Couldn't open temporary file '%s'\n", filename); + free(filename); + return NULL; } - free(ini_filename); - - xds->rbuffer = malloc(256); - xds->rbuflen = 256; - xds->rbufpos = 0; - - /* Set non-blocking */ - opts = fcntl(xds->pty, F_GETFL); - fcntl(xds->pty, F_SETFL, opts | O_NONBLOCK); - - do { - fd_set fds; - struct timeval tv; - int sval; + //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, "JOB= IDXREF\n"); + fprintf(fh, "ORGX= 1540.64\n"); + fprintf(fh, "ORGY= 1543.78\n"); + fprintf(fh, "DETECTOR_DISTANCE= 50.000\n"); + fprintf(fh, "OSCILLATION_RANGE= 0.100\n"); + fprintf(fh, "X-RAY_WAVELENGTH= 1.77000\n"); + fprintf(fh, "NAME_TEMPLATE_OF_DATA_FRAMES=/home/dikay/insu/data_exp1/ins_ssad_1_???.img \n"); + fprintf(fh, "DATA_RANGE=1 1\n"); + fprintf(fh, "SPOT_RANGE=1 1\n"); + fprintf(fh, "SPACE_GROUP_NUMBER=0\n"); + fprintf(fh, "UNIT_CELL_CONSTANTS= 70 80 90 90 90 90\n"); + fprintf(fh, "NX= 3072\n"); + fprintf(fh, "NY= 3072\n"); + fprintf(fh, "QX= .073242\n"); + fprintf(fh, "QY= .073242\n"); + fprintf(fh, "DIRECTION_OF_DETECTOR_X-AXIS=1 0 0\n"); + fprintf(fh, "DIRECTION_OF_DETECTOR_Y-AXIS=0 1 0\n"); + fprintf(fh, "INCIDENT_BEAM_DIRECTION=0 0 1\n"); + fprintf(fh, "ROTATION_AXIS=1 0 0\n"); + fprintf(fh, "DETECTOR= CCDCHESS\n"); + fprintf(fh, "MINIMUM_VALID_PIXEL_VALUE= 1\n"); + fprintf(fh, "OVERLOAD= 65500\n"); - FD_ZERO(&fds); - FD_SET(xds->pty, &fds); - - tv.tv_sec = 20000; - tv.tv_usec = 0; - - sval = select(xds->pty+1, &fds, NULL, NULL, &tv); - - if ( sval == -1 ) { - - const int err = errno; - - switch ( err ) { - - case EINTR: - STATUS("Restarting select()\n"); - break; - - default: - ERROR("select() failed: %s\n", strerror(err)); - rval = 1; - - } - - } else if ( sval != 0 ) { - rval = xds_readable(image, xds); - } else { - ERROR("No response from xds..\n"); - rval = 1; - } + fclose(fh); - } while ( !rval ); + return filename; - close(xds->pty); - free(xds->rbuffer); - waitpid(xds->pid, &status, 0); +void run_xds(struct image *image, UnitCell *cell) +{ + //unsigned int opts; + //int status; + //int rval; + struct xds_data *xds; + char *INP_filename; + //char gff_filename[1024]; - if ( status != 0 ) { - ERROR("xds doesn't seem to be working properly.\n"); - } + write_INP(image); + INP_filename = write_INP(image); - if ( read_matrix(image, gff_filename) != 0 ) { - ERROR("Failed to read matrix\n"); + if ( INP_filename == NULL ) { + ERROR("Failed to write XDS.INP file for XDS.\n"); + return; } - free(xds); -} + xds = malloc(sizeof(struct xds_data)); + if ( xds == NULL ) { + ERROR("Couldn't allocate memory for xds data.\n"); + return; + }} + //free(xds); +//} diff --git a/libcrystfel/src/xds.h b/libcrystfel/src/xds.h index 3521ebc5..edf83b0b 100644 --- a/libcrystfel/src/xds.h +++ b/libcrystfel/src/xds.h @@ -1,5 +1,5 @@ /* - * grainspotter.h + * xds.h * * Invoke xds for crystal autoindexing * -- cgit v1.2.3