diff options
Diffstat (limited to 'src/gui_merge.c')
| -rw-r--r-- | src/gui_merge.c | 135 |
1 files changed, 135 insertions, 0 deletions
diff --git a/src/gui_merge.c b/src/gui_merge.c index ae94fd30..11d48117 100644 --- a/src/gui_merge.c +++ b/src/gui_merge.c @@ -522,3 +522,138 @@ char **merging_command_line(const char *n_thread_str, return arg_strings; } + + +static int write_partialator_script(const char *filename, + struct gui_indexing_result *input, + const char *n_thread_str, + struct merging_params *params, + const char *out_hkl) +{ + FILE *fh; + char *exe_path; + int i; + + fh = fopen(filename, "w"); + if ( fh == NULL ) return 1; + + exe_path = get_crystfel_exe("partialator"); + if ( exe_path == NULL ) return 1; + fprintf(fh, "%s \\\n", exe_path); + + for ( i=0; i<input->n_streams; i++ ) { + fprintf(fh, "%s \\\n", input->streams[i]); + } + + fprintf(fh, " -j %s", n_thread_str); + fprintf(fh, " -o %s", out_hkl); + fprintf(fh, " -y %s", params->symmetry); + + fprintf(fh, " --polarisation=%s", params->polarisation); + fprintf(fh, " --min-measurements=%i", params->min_measurements); + fprintf(fh, " --max-adu=%f", params->max_adu); + fprintf(fh, " --min-res=%f", params->min_res); + fprintf(fh, " --push-res=%f", params->push_res); + + if ( params->twin_sym != NULL ) { + fprintf(fh, " -w %s", params->twin_sym); + } + + if ( params->custom_split != NULL ) { + fprintf(fh, " --custom-split=%s", params->custom_split); + } + + if ( !params->scale ) { + fprintf(fh, " --no-scale"); + } + + if ( !params->bscale ) { + fprintf(fh, " --no-bscale"); + } + + if ( !params->postref ) { + fprintf(fh, " --no-pr"); + } + + if ( !params->deltacchalf ) { + fprintf(fh, " --no-deltacchalf"); + } + + fprintf(fh, " --iterations=%i", params->niter); + + fprintf(fh, "\n"); + + fclose(fh); + return 0; +} + + +static void add_process_hkl(FILE *fh, + const char *exe_path, + struct gui_indexing_result *input, + struct merging_params *params, + const char *out_hkl, + const char *extra_arg, + const char *out_suffix) +{ + int i; + + fprintf(fh, "%s \\\n", exe_path); + + for ( i=0; i<input->n_streams; i++ ) { + fprintf(fh, " %s \\\n", input->streams[i]); + } + + fprintf(fh, " -o %s%s", out_hkl, out_suffix); + fprintf(fh, " -y %s", params->symmetry); + + if ( params->scale ) { + fprintf(fh, " --scale"); + } + + fprintf(fh, " --polarisation=%s", params->polarisation); + fprintf(fh, " --min-measurements=%i", params->min_measurements); + fprintf(fh, " --max-adu=%f", params->max_adu); + fprintf(fh, " --min-res=%f", params->min_res); + fprintf(fh, " --push-res=%f", params->push_res); + fprintf(fh, " %s\n", extra_arg); +} + + +static int write_process_hkl_script(const char *filename, + struct gui_indexing_result *input, + struct merging_params *params, + const char *out_hkl) +{ + FILE *fh; + char *exe_path; + + fh = fopen(filename, "w"); + if ( fh == NULL ) return 1; + + exe_path = get_crystfel_exe("process_hkl"); + if ( exe_path == NULL ) return 1; + + add_process_hkl(fh, exe_path, input, params, out_hkl, "", ""); + add_process_hkl(fh, exe_path, input, params, out_hkl, "--even-only", "1"); + add_process_hkl(fh, exe_path, input, params, out_hkl, "--odd-only", "2"); + + fclose(fh); + return 0; +} + + +int write_merge_script(const char *filename, + struct gui_indexing_result *input, + const char *n_thread_str, + struct merging_params *params, + const char *out_hkl) +{ + if ( strcmp(params->model, "process_hkl") == 0 ) { + return write_process_hkl_script(filename, input, + params, out_hkl); + } else { + return write_partialator_script(filename, input, n_thread_str, + params, out_hkl); + } +} |