jfjoch_process: Print statistics moved to Merge.h/Merge.cpp and ScalingResult.cpp/ScalingResult.h

tools/jfjoch_process.cpp

@@ -581,7 +581,7 @@ int main(int argc, char **argv) {
         auto merge_result = indexer.Merge();
         auto scale_end = std::chrono::steady_clock::now();
         double scale_time = std::chrono::duration<double>(scale_end - scale_start).count();
-        /*
+
         if (!fixed_space_group) {
             logger.Info("Searching for space group from P1-merged reflections ...");
 
@@ -608,7 +608,7 @@ int main(int argc, char **argv) {
                 }
             }
             logger.Info("");
-
+            /*
             if (sg_search.best_space_group.has_value()) {
                 logger.Info("Re-running scaling in detected space group {}", sg_search.best_space_group->short_name());
 
@@ -626,8 +626,8 @@ int main(int argc, char **argv) {
                 }
             } else {
                 logger.Warning("No space group accepted; keeping P1-merged result");
-            }
-        } */
+            } */
+        }
 
         end_msg.image_scale_factor = scale_result.image_scale_g;
 
@@ -635,59 +635,9 @@ int main(int argc, char **argv) {
                     scale_time, merge_result.merged.size());
 
         // Print resolution-shell statistics table
-        {
-            const auto &stats = merge_result.statistics;
-            logger.Info("");
-            logger.Info("  {:>8s} {:>8s} {:>8s} {:>8s}",
-                        "d_min", "N_obs", "N_uniq", "<I/sig>");
-            logger.Info("  {:->8s} {:->8s} {:->8s} {:->8s}",
-                        "", "", "", "", "", "");
-            for (const auto &sh: stats.shells) {
-                if (sh.unique_reflections == 0)
-                    continue;
-                logger.Info("  {:8.2f} {:8d} {:8d} {:8.1f}",
-                            sh.d_min, sh.total_observations, sh.unique_reflections,
-                            sh.mean_i_over_sigma);
-            }
-            {
-                const auto &ov = stats.overall;
-                logger.Info("  {:->8s} {:->8s} {:->8s} {:->8s}",
-                            "", "", "", "");
-                logger.Info("  {:>8s} {:8d} {:8d} {:8.1f}",
-                            "Overall", ov.total_observations, ov.unique_reflections,
-                            ov.mean_i_over_sigma);
-            }
-            logger.Info("");
-        }
-
-        {
-            const std::string img_path = output_prefix + "_image.dat";
-            std::ofstream img_file(img_path);
-            if (!img_file) {
-                logger.Error("Cannot open {} for writing", img_path);
-            } else {
-                if (experiment.GetPartialityModel() == PartialityModel::Rotation) {
-                    img_file << "# image_id G B mosaicity_deg wedge_deg\n";
-                    for (size_t i = 0; i < scale_result.image_scale_g.size(); ++i) {
-                        img_file << i
-                        << " " << scale_result.image_scale_g[i]
-                        << " " << scale_result.image_bfactor_Ang2[i]
-                        << " " << scale_result.mosaicity_deg[i]
-                        << " " << scale_result.rotation_wedge_deg[i]
-                                << "\n";
-                    }
-                } else {
-                    img_file << "# image_id G B\n";
-                    for (size_t i = 0; i < scale_result.image_scale_g.size(); ++i) {
-                        img_file << i
-                        << " " << scale_result.image_scale_g[i]
-                        << " " << scale_result.image_bfactor_Ang2[i]
-                                << "\n";
-                    }
-                }
-                img_file.close();
-            }
-        }
+        const auto &stats = merge_result.statistics;
+        stats.Print(logger);
+        scale_result.SaveToFile(output_prefix + "_scale.dat");
 
         {
             FrenchWilsonOptions fw_opts;