/* * xds.c * * Invoke xds for crystal autoindexing * * Copyright © 2013 Deutsches Elektronen-Synchrotron DESY, * a research centre of the Helmholtz Association. * Copyright © 2013 Cornelius Gati * * Authors: * 2010-2013 Thomas White * 2013 Cornelius Gati * * 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 #if HAVE_FORKPTY_LINUX #include #elif HAVE_FORKPTY_BSD #include #endif #include "image.h" #include "utils.h" #include "peaks.h" #include "cell.h" #include "cell-utils.h" #define xds_VERBOSE 0 /* Global private data, prepared once */ struct xds_private { IndexingMethod indm; float *ltl; UnitCell *cell; }; struct xds_data { /* Low-level stuff */ int pty; pid_t pid; char *rbuffer; int rbufpos; int rbuflen; /* High-level stuff */ char newmatfile[128]; char spotfile[128]; int step; int finished_ok; UnitCell *target_cell; }; static void xds_parseline(const char *line, struct image *image, struct xds_data *xds) { char *copy; int i; copy = strdup(line); for ( i=0; ipty, xds->rbuffer+xds->rbufpos, xds->rbuflen-xds->rbufpos); if ( (rval == -1) || (rval == 0) ) return 1; xds->rbufpos += rval; assert(xds->rbufpos <= xds->rbuflen); while ( (!no_string) && (xds->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 ( (xds->rbuffer[i] == '\r') && (xds->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, xds->rbuffer, i); block_buffer[i] = '\0'; if ( block_buffer[0] == '\r' ) { memmove(block_buffer, block_buffer+1, i); } xds_parseline(block_buffer, image, xds); free(block_buffer); endbit_length = i+2; /* Now the block's been parsed, it should be * forgotten about */ memmove(xds->rbuffer, xds->rbuffer + endbit_length, xds->rbuflen - endbit_length); /* Subtract the number of bytes removed */ xds->rbufpos = xds->rbufpos - endbit_length; new_rbuflen = xds->rbuflen - endbit_length; if ( new_rbuflen == 0 ) new_rbuflen = 256; xds->rbuffer = realloc(xds->rbuffer, new_rbuflen); xds->rbuflen = new_rbuflen; } else { if ( xds->rbufpos==xds->rbuflen ) { /* More buffer space is needed */ xds->rbuffer = realloc( xds->rbuffer, xds->rbuflen + 256); xds->rbuflen = xds->rbuflen + 256; /* The new space gets used at the next * read, shortly... */ } no_string = 1; } } return 0; } static int check_cell(struct xds_private *xp, struct image *image, UnitCell *cell) { UnitCell *out; Crystal *cr; if ( xp->indm & INDEXING_CHECK_CELL_COMBINATIONS ) { out = match_cell(cell, xp->cell, 0, xp->ltl, 1); if ( out == NULL ) return 0; } else if ( xp->indm & INDEXING_CHECK_CELL_AXES ) { out = match_cell(cell, xp->cell, 0, xp->ltl, 0); if ( out == NULL ) return 0; } else { out = cell_new_from_cell(cell); } cr = crystal_new(); if ( cr == NULL ) { ERROR("Failed to allocate crystal.\n"); return 0; } crystal_set_cell(cr, out); if ( xp->indm & INDEXING_CHECK_PEAKS ) { if ( !peak_sanity_check(image, &cr, 1) ) { cell_free(out); crystal_free(cr); return 0; } } image_add_crystal(image, cr); return 1; } static int read_cell(const char *filename, struct image *image, struct xds_private *xp) { FILE * fh; float axstar, aystar, azstar; float bxstar, bystar, bzstar; float cxstar, cystar, czstar; char asx[11], asy[11], asz[11]; char bsx[11], bsy[11], bsz[11]; char csx[11], csy[11], csz[11]; char *rval, line[1024]; int r; UnitCell *cell; fh = fopen("IDXREF.LP", "r"); if ( fh == NULL ) { ERROR("Couldn't open 'IDXREF.LP'\n"); return 0; } do { rval = fgets(line, 1023, fh); if ( rval == NULL ) return 0; } while ( strcmp(line, " # COORDINATES OF REC. BASIS VECTOR" " LENGTH 1/LENGTH\n") != 0 ); /* Free line after chunk */ rval = fgets(line, 1023, fh); if ( rval == NULL ) return 0; rval = fgets(line, 1023, fh); if ( rval == NULL ) return 0; memcpy(asx, line+7, 10); asx[10] = '\0'; memcpy(asy, line+17, 10); asy[10] = '\0'; memcpy(asz, line+27, 10); asz[10] = '\0'; rval = fgets(line, 1023, fh); if ( rval == NULL ) return 0; memcpy(bsx, line+7, 10); bsx[10] = '\0'; memcpy(bsy, line+17, 10); bsy[10] = '\0'; memcpy(bsz, line+27, 10); bsz[10] = '\0'; rval = fgets(line, 1023, fh); if ( rval == NULL ) return 0; memcpy(csx, line+7, 10); csx[10] = '\0'; memcpy(csy, line+17, 10); csy[10] = '\0'; memcpy(csz, line+27, 10); csz[10] = '\0'; r = sscanf(asx, "%f", &cxstar); r += sscanf(asy, "%f", &cystar); r += sscanf(asz, "%f", &czstar); r += sscanf(bsx, "%f", &bxstar); r += sscanf(bsy, "%f", &bystar); r += sscanf(bsz, "%f", &bzstar); r += sscanf(csx, "%f", &axstar); r += sscanf(csy, "%f", &aystar); r += sscanf(csz, "%f", &azstar); if ( r != 9 ) { STATUS("Fewer than 9 parameters found in NEWMAT file.\n"); return 0; } fclose(fh); //printf("asx='%s'\n", asx); //printf("asy='%s'\n", asy); //printf("asz='%s'\n", asz); //printf("cxstar='%f'\n", cxstar); //printf("cystar='%f'\n", cystar); //printf("czstar='%f'\n", czstar); //printf("bsx='%s'\n", bsx); //printf("bsy='%s'\n", bsy); //printf("bsz='%s'\n", bsz); //printf("axstar='%f'\n", axstar); //printf("aystar='%f'\n", aystar); //printf("azstar='%f'\n", azstar); //printf("csx='%s'\n", csx); //printf("csy='%s'\n", csy); //printf("csz='%s'\n", csz); //printf("bxstar='%f'\n", bxstar); //printf("bystar='%f'\n", bystar); //printf("bzstar='%f'\n", bzstar); cell = cell_new(); cell_set_reciprocal(cell, axstar*10e9, aystar*10e9, azstar*10e9, bxstar*10e9, bystar*10e9, bzstar*10e9, -cxstar*10e9, -cystar*10e9, -czstar*10e9); r = check_cell(xp, image, cell); cell_free(cell); return r; } static void write_spot(struct image *image, const char *filename) { FILE *fh; int i; double fclen = 99.0e-3; /* fake camera length in m */ int n; fh = fopen("SPOT.XDS", "w"); if ( !fh ) { ERROR("Couldn't open temporary file '%s'\n", "SPOT.XDS"); return; } n = image_feature_count(image->features); for ( i=0; ifeatures, i); if ( f == NULL ) continue; p = find_panel(image->det, f->fs, f->ss); if ( p == NULL ) continue; xs = (f->fs-p->min_fs)*p->fsx + (f->ss-p->min_ss)*p->ssx; ys = (f->fs-p->min_fs)*p->fsy + (f->ss-p->min_ss)*p->ssy; rx = ((xs + p->cnx) / p->res); ry = ((ys + p->cny) / p->res); //printf("xs=%f ys=%f ----> rx=%f ry=%f\n", xs, ys, rx, ry); x = rx*fclen/p->clen; y = ry*fclen/p->clen; /* Peak positions in m */ //printf("x=%f y=%f\n", x, y); x = (rx / 70e-6) + 1500; y = (ry / 70e-6) + 1500; if (f->intensity <= 0) continue; fprintf(fh, "%10.2f %10.2f %10.2f %10.0f.\n", x, y, 0.5, f->intensity); } fclose(fh); } /* Turn what we know about the unit cell into something which we can give to * XDS to make it give us only indexing results compatible with the cell. */ static const char *spacegroup_for_lattice(UnitCell *cell) { LatticeType latt; char centering; char *g = NULL; latt = cell_get_lattice_type(cell); centering = cell_get_centering(cell); switch ( latt ) { case L_TRICLINIC : g = "1"; break; case L_MONOCLINIC : if ( centering != 'P' ) { g = "3"; } else { g = "5"; } break; case L_ORTHORHOMBIC : if ( centering != 'P' ) { g = "16"; } else if ( centering != 'C' ) { g = "20"; } else if ( centering != 'F' ) { g = "22"; } else { g = "23"; } break; case L_TETRAGONAL : if ( centering != 'P' ) { g = "75"; } else { g = "79"; } break; case L_RHOMBOHEDRAL : if ( centering != 'P' ) { g = "143"; } else { g = "146"; } break; case L_HEXAGONAL : g = "168"; break; case L_CUBIC : if ( centering != 'P' ) { g = "195"; } else if ( centering != 'F' ) { g = "196"; } else { g = "197"; } break; } assert(g != NULL); return g; } static int write_inp(struct image *image, struct xds_private *xp) { FILE *fh; double a, b, c, al, be, ga; fh = fopen("XDS.INP", "w"); if ( !fh ) { ERROR("Couldn't open XDS.INP\n"); return 1; } fprintf(fh, "JOB= IDXREF\n"); fprintf(fh, "ORGX= 1500\n"); fprintf(fh, "ORGY= 1500\n"); fprintf(fh, "DETECTOR_DISTANCE= 99.00\n"); //IMPORTANT fprintf(fh, "OSCILLATION_RANGE= 0.300\n"); fprintf(fh, "X-RAY_WAVELENGTH= %.6f\n", image->lambda*1e10); fprintf(fh, "NAME_TEMPLATE_OF_DATA_FRAMES=/home/ins_ssad_1_???.img \n"); fprintf(fh, "DATA_RANGE=1 1\n"); fprintf(fh, "SPOT_RANGE=1 1\n"); fprintf(fh, "SPACE_GROUP_NUMBER= %s\n", spacegroup_for_lattice(xp->cell)); cell_get_parameters(xp->cell, &a, &b, &c, &al, &be, &ga); fprintf(fh, "UNIT_CELL_CONSTANTS= %.6f %.6f %.6f %.6f %.6f %.6f P\n", a*1e10, b*1e10, c*1e10,rad2deg(al), rad2deg(be), rad2deg(ga)); //fprintf(fh, "SPACE_GROUP_NUMBER= 0\n"); //fprintf(fh, "UNIT_CELL_CONSTANTS= 0 0 0 0 0 0\n"); fprintf(fh, "NX= 3000\n"); fprintf(fh, "NY= 3000\n"); fprintf(fh, "QX= 0.07\n"); fprintf(fh, "QY= 0.07\n"); fprintf(fh, "INDEX_ORIGIN=0 0 0\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=0 1 0\n"); fprintf(fh, "DETECTOR= CSPAD\n"); fprintf(fh, "MINIMUM_VALID_PIXEL_VALUE= 1\n"); fprintf(fh, "OVERLOAD= 200000000\n"); fprintf(fh, "INDEX_ERROR= 0.4\n"); //fprintf(fh, "INDEX_QUALITY= 0.5\n"); //fprintf(fh, "REFINE(IDXREF)= ALL\n"); //fprintf(fh, "MINIMUM_NUMBER_OF_PIXELS_IN_A_SPOT= 1\n"); //fprintf(fh, "MAXIMUM_ERROR_OF_SPOT_POSITION= 20.0\n"); fclose(fh); return 0; } int run_xds(struct image *image, IndexingPrivate *priv) { unsigned int opts; int status; int rval; int n; struct xds_data *xds; struct xds_private *xp = (struct xds_private *)priv; xds = malloc(sizeof(struct xds_data)); if ( xds == NULL ) { ERROR("Couldn't allocate memory for xds data.\n"); return 0; } xds->target_cell = xp->cell; if ( write_inp(image, xp) ) { ERROR("Failed to write XDS.INP file for XDS.\n"); return 0; } n= image_feature_count(image->features); if (n < 25) return 0; snprintf(xds->spotfile, 127, "SPOT.XDS"); write_spot(image, xds->spotfile); xds->pid = forkpty(&xds->pty, NULL, NULL, NULL); if ( xds->pid == -1 ) { ERROR("Failed to fork for XDS\n"); free(xds); return 0; } if ( xds->pid == 0 ) { /* Child process: invoke XDS */ struct termios t; /* Turn echo off */ tcgetattr(STDIN_FILENO, &t); t.c_lflag &= ~(ECHO | ECHOE | ECHOK | ECHONL); tcsetattr(STDIN_FILENO, TCSANOW, &t); execlp("xds", "", (char *)NULL); ERROR("Failed to invoke XDS.\n"); _exit(0); } 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); //xds->step = 1; /* This starts the "initialisation" procedure */ xds->finished_ok = 0; do { fd_set fds; struct timeval tv; int sval; FD_ZERO(&fds); FD_SET(xds->pty, &fds); tv.tv_sec = 30; 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; break; } } else if ( sval != 0 ) { rval = xds_readable(image, xds); } else { ERROR("No response from XDS..\n"); rval = 1; } } while ( !rval ); close(xds->pty); free(xds->rbuffer); waitpid(xds->pid, &status, 0); //FIXME// //if ( xds->finished_ok == 1 ) { // ERROR("XDS doesn't seem to be working properly.\n"); //} else { /* Read the XDS NEWMAT file and get cell if found */ rval = read_cell(xds->newmatfile, image, xp); //} free(xds); return rval; } IndexingPrivate *xds_prepare(IndexingMethod *indm, UnitCell *cell, const char *filename, struct detector *det, struct beam_params *beam, float *ltl) { struct xds_private *xp; if ( cell == NULL ) { ERROR("XDS needs a unit cell.\n"); return NULL; } xp = calloc(1, sizeof(*xp)); if ( xp == NULL ) return NULL; /* Flags that XDS knows about */ *indm &= INDEXING_METHOD_MASK | INDEXING_CHECK_CELL_COMBINATIONS | INDEXING_CHECK_CELL_AXES | INDEXING_USE_LATTICE_TYPE | INDEXING_CHECK_PEAKS; xp->ltl = ltl; xp->cell = cell; xp->indm = *indm; return (IndexingPrivate *)xp; } void xds_cleanup(IndexingPrivate *pp) { struct xds_private *xp; xp = (struct xds_private *)pp; free(xp); }