From 1143b0ecfd1e500efe2cf6ebfee9ea533c75ad7b Mon Sep 17 00:00:00 2001
From: navidgh67 <ngholiza@purdue.edu>
Date: Thu, 8 Oct 2026 17:57:15 -0400
Subject: [PATCH] Record the lab's XRD setup in the legacy converter

Tufail (2026-10-08): all legacy scans are top-loaded ground powder, Cu
K-alpha with K-alpha2 not stripped (weighted average), and the furnace gets
a Precursors input that the legacy filenames can't fill.

Reviewed by Codex Astra (approved).

Co-Authored-By: Claude Opus 5.5 (1M context) <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01Ve21T1az57p9vrmYj8vdNe
---
 scripts/legacy_xrd/convert_legacy_xrd.py      | 13 +++++++++++--
 scripts/legacy_xrd/test_convert_legacy_xrd.py |  3 +++
 2 files changed, 14 insertions(+), 2 deletions(-)

diff --git a/scripts/legacy_xrd/convert_legacy_xrd.py b/scripts/legacy_xrd/convert_legacy_xrd.py
index 1a3899b..b87014a 100644
--- a/scripts/legacy_xrd/convert_legacy_xrd.py
+++ b/scripts/legacy_xrd/convert_legacy_xrd.py
@@ -80,7 +80,11 @@
     "Heating Rate": 3.5,  # degC/min
     "Cooling Rate": 5.0,  # degC/min
     "Crucible": "Alumina",
-    "Radiation": "Cu K-alpha",
+    # Kα2 not stripped; the lab uses the weighted Kα1/Kα2 average (Tufail, 10-08).
+    "Radiation": "Cu K-alpha (weighted K-alpha1/K-alpha2, not stripped)",
+    # All legacy scans: top-loaded ground powder (Tufail, 10-08).
+    "Loading": "top",
+    "Sample Preparation": "ground powder",
     "Furnace": "High Temperature Furnace_1_Indy",
 }
 
@@ -104,6 +108,7 @@
     "Heating Rate",
     "Cooling Rate",
     "Crucible",
+    "Precursors",
     "Sample ID",
     "Temperature Profile",
     "Source File",
@@ -115,6 +120,7 @@
     "run_date",
     "Sample ID",
     "Loading",
+    "Sample Preparation",
     "Radiation",
     "Scan Type",
     "Step Size",
@@ -457,6 +463,8 @@ def convert(
                 "Heating Rate": _fmt_number(LEGACY_CONSTANTS["Heating Rate"]),
                 "Cooling Rate": _fmt_number(LEGACY_CONSTANTS["Cooling Rate"]),
                 "Crucible": LEGACY_CONSTANTS["Crucible"],
+                # Not recorded in the legacy filenames.
+                "Precursors": "",
                 "Sample ID": sample_id,
                 # Not recorded for legacy runs.
                 "Temperature Profile": "",
@@ -481,7 +489,8 @@ def convert(
                 # The scan date isn't recorded; the synthesis date is used.
                 "run_date": run_date,
                 "Sample ID": sample_id,
-                "Loading": "",
+                "Loading": LEGACY_CONSTANTS["Loading"],
+                "Sample Preparation": LEGACY_CONSTANTS["Sample Preparation"],
                 "Radiation": LEGACY_CONSTANTS["Radiation"],
                 "Scan Type": scan_type,
                 "Step Size": f"{pattern.step:.4g}" if pattern.two_theta else "",
diff --git a/scripts/legacy_xrd/test_convert_legacy_xrd.py b/scripts/legacy_xrd/test_convert_legacy_xrd.py
index 1da9f45..59c4316 100644
--- a/scripts/legacy_xrd/test_convert_legacy_xrd.py
+++ b/scripts/legacy_xrd/test_convert_legacy_xrd.py
@@ -125,6 +125,9 @@ def test_splits_into_synthesis_and_xrd_linked_by_sample_id(self):
             self.assertEqual({row["Sample ID"] for row in xrd}, {sample["Sample ID"]})
             self.assertEqual(xrd[0]["Scan Type"], "quick")
             self.assertEqual(xrd[1]["Tags"], "rescan")
+            self.assertEqual((xrd[0]["Loading"], xrd[0]["Sample Preparation"]), ("top", "ground powder"))
+            self.assertIn("not stripped", xrd[0]["Radiation"])
+            self.assertEqual(sample["Precursors"], "")
 
             pattern = (out / xrd[0]["XRD Pattern"]).read_text().splitlines()
             self.assertEqual(pattern[0], "two_theta_deg,intensity_counts")