/* * dirax.c * * Invoke the DirAx auto-indexing program * * (c) 2006-2010 Thomas White * * Part of CrystFEL - crystallography with a FEL * */ #ifdef HAVE_CONFIG_H #include #endif #include #include #include #include #include #include #include #include #include #include #include #include #include #include "image.h" #include "dirax.h" #include "utils.h" #include "sfac.h" #include "peaks.h" typedef enum { DIRAX_INPUT_NONE, DIRAX_INPUT_LINE, DIRAX_INPUT_PROMPT } DirAxInputType; static void dirax_parseline(const char *line, struct image *image) { int i, rf; char *copy; copy = strdup(line); for ( i=0; idirax_read_cell = 1; if ( image->molecule == NULL ) { image->molecule = malloc(sizeof(struct molecule)); } else if ( image->molecule->cell ) { free(image->molecule->cell); free(image->molecule); } image->molecule->cell = cell_new(); return; } i++; } /* Parse unit cell vectors as appropriate */ if ( image->dirax_read_cell == 1 ) { /* First row of unit cell values */ float ax, ay, az, d; sscanf(line, "%f %f %f %f %f %f", &d, &d, &d, &ax, &ay, &az); cell_set_cartesian_a(image->molecule->cell, ax*1e-10, ay*1e-10, az*1e-10); image->dirax_read_cell++; return; } else if ( image->dirax_read_cell == 2 ) { /* First row of unit cell values */ float bx, by, bz, d; sscanf(line, "%f %f %f %f %f %f", &d, &d, &d, &bx, &by, &bz); cell_set_cartesian_b(image->molecule->cell, bx*1e-10, by*1e-10, bz*1e-10); image->dirax_read_cell++; return; } else if ( image->dirax_read_cell == 3 ) { /* First row of unit cell values */ float cx, cy, cz, d; sscanf(line, "%f %f %f %f %f %f", &d, &d, &d, &cx, &cy, &cz); cell_set_cartesian_c(image->molecule->cell, cx*1e-10, cy*1e-10, cz*1e-10); STATUS("Read a direct space unit cell from DirAx\n"); /* FIXME: Do something */ image->dirax_read_cell = 0; return; } image->dirax_read_cell = 0; } static void dirax_sendline(const char *line, struct image *image) { char *copy; int i; write(image->dirax_pty, line, strlen(line)); copy = strdup(line); for ( i=0; idirax_step ) { case 1 : dirax_sendline("\\echo off\n", image); image->dirax_step++; break; case 2 : dirax_sendline("read xfel.drx\n", image); image->dirax_step++; break; case 3 : dirax_sendline("dmax 1000\n", image); image->dirax_step++; break; case 4 : dirax_sendline("indexfit 2\n", image); image->dirax_step++; break; case 5 : dirax_sendline("levelfit 1000\n", image); image->dirax_step++; break; case 6 : dirax_sendline("go\n", image); image->dirax_step++; break; case 7 : dirax_sendline("cell\n", image); image->dirax_step++; break; default: image->dirax_step = 0; STATUS("DirAx is idle\n"); g_main_loop_quit(image->dirax_ml); } } static gboolean dirax_readable(GIOChannel *dirax, GIOCondition condition, struct image *image) { int rval; rval = read(image->dirax_pty, image->dirax_rbuffer+image->dirax_rbufpos, image->dirax_rbuflen-image->dirax_rbufpos); if ( (rval == -1) || (rval == 0) ) { ERROR("Lost connection to DirAx\n"); waitpid(image->dirax_pid, NULL, 0); g_io_channel_shutdown(image->dirax, FALSE, NULL); image->dirax = NULL; return FALSE; } else { int no_string = 0; image->dirax_rbufpos += rval; assert(image->dirax_rbufpos <= image->dirax_rbuflen); while ( (!no_string) && (image->dirax_rbufpos > 0) ) { int i; int block_ready = 0; DirAxInputType type = DIRAX_INPUT_NONE; /* See if there's a full line in the buffer yet */ for ( i=0; idirax_rbufpos-1; i++ ) { /* Means the last value looked at is rbufpos-2 */ /* Is there a prompt in the buffer? */ if ( i+7 <= image->dirax_rbufpos ) { if ( (strncmp(image->dirax_rbuffer+i, "Dirax> ", 7) == 0) || (strncmp(image->dirax_rbuffer+i, "PROMPT:", 7) == 0) ) { block_ready = 1; type = DIRAX_INPUT_PROMPT; break; } } if ( (image->dirax_rbuffer[i] == '\r') && (image->dirax_rbuffer[i+1] == '\n') ) { block_ready = 1; type = DIRAX_INPUT_LINE; break; } } if ( block_ready ) { unsigned int new_rbuflen; unsigned int endbit_length; switch ( type ) { case DIRAX_INPUT_LINE : { char *block_buffer = NULL; block_buffer = malloc(i+1); memcpy(block_buffer, image->dirax_rbuffer, i); block_buffer[i] = '\0'; if ( block_buffer[0] == '\r' ) { memmove(block_buffer, block_buffer+1, i); } dirax_parseline(block_buffer, image); free(block_buffer); endbit_length = i+2; break; } case DIRAX_INPUT_PROMPT : { dirax_send_next(image); endbit_length = i+7; break; } default : { ERROR( " Unrecognised input mode (this never happens!)\n"); abort(); } } /* Now the block's been parsed, it should be * forgotten about */ memmove(image->dirax_rbuffer, image->dirax_rbuffer + endbit_length, image->dirax_rbuflen - endbit_length); /* Subtract the number of bytes removed */ image->dirax_rbufpos = image->dirax_rbufpos - endbit_length; new_rbuflen = image->dirax_rbuflen - endbit_length; if ( new_rbuflen == 0 ) { new_rbuflen = 256; } image->dirax_rbuffer = realloc(image->dirax_rbuffer, new_rbuflen); image->dirax_rbuflen = new_rbuflen; } else { if ( image->dirax_rbufpos==image->dirax_rbuflen ) { /* More buffer space is needed */ image->dirax_rbuffer = realloc( image->dirax_rbuffer, image->dirax_rbuflen + 256); image->dirax_rbuflen = image->dirax_rbuflen + 256; /* The new space gets used at the next * read, shortly... */ } no_string = 1; } } } return TRUE; } void run_dirax(struct image *image, int no_index) { unsigned int opts; int saved_stderr; FILE *fh; int i; fh = fopen("xfel.drx", "w"); if ( !fh ) { ERROR("Couldn't open temporary file xfel.drx\n"); return; } fprintf(fh, "%f\n", 0.5); /* Lie about the wavelength. */ for ( i=0; ifeatures); i++ ) { struct imagefeature *f; f = image_get_feature(image->features, i); if ( f == NULL ) continue; fprintf(fh, "%10f %10f %10f %8f\n", f->rx/1e10, f->ry/1e10, f->rz/1e10, 1.0); } fclose(fh); if ( no_index ) return; saved_stderr = dup(STDERR_FILENO); image->dirax_pid = forkpty(&image->dirax_pty, NULL, NULL, NULL); if ( image->dirax_pid == -1 ) { ERROR("Failed to fork for DirAx\n"); return; } if ( image->dirax_pid == 0 ) { /* Child process: invoke DirAx */ struct termios t; /* Turn echo off */ tcgetattr(STDIN_FILENO, &t); t.c_lflag &= ~(ECHO | ECHOE | ECHOK | ECHONL); tcsetattr(STDIN_FILENO, TCSANOW, &t); /* Reconnect stderr */ dup2(saved_stderr, STDERR_FILENO); execlp("dirax", "", (char *)NULL); ERROR("Failed to invoke DirAx.\n"); _exit(0); } image->dirax_rbuffer = malloc(256); image->dirax_rbuflen = 256; image->dirax_rbufpos = 0; /* Set non-blocking */ opts = fcntl(image->dirax_pty, F_GETFL); fcntl(image->dirax_pty, F_SETFL, opts | O_NONBLOCK); image->dirax_step = 1; /* This starts the "initialisation" procedure */ image->dirax_read_cell = 0; image->dirax = g_io_channel_unix_new(image->dirax_pty); g_io_add_watch(image->dirax, G_IO_IN | G_IO_HUP, (GIOFunc)dirax_readable, image); image->dirax_ml = g_main_loop_new(NULL, FALSE); g_main_loop_run(image->dirax_ml); return; }