GUI: Re-work local backend plumbing

A single command line is not expressive enough for at least two cases:
process_hkl, which needs to be run two extra times to generate the splits,
and ambigator, which needs to have its input streams concatenated first.

This also splits out the routine for creating the working folder and
writing the notes file.

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);
+	}
+}