From 6bf401aba871e264807a3ee3e3acee6f57eb5442 Mon Sep 17 00:00:00 2001
From: Ivan Usov <ivan.usov@psi.ch>
Date: Tue, 2 Feb 2021 17:58:15 +0100
Subject: [PATCH] Show hkl values for the peaks in spind panel

Fix #22
---
 pyzebra/app/panel_spind.py | 29 ++++++++++++++++++++++++++---
 1 file changed, 26 insertions(+), 3 deletions(-)

diff --git a/pyzebra/app/panel_spind.py b/pyzebra/app/panel_spind.py
index 98d5278..0110d2a 100644
--- a/pyzebra/app/panel_spind.py
+++ b/pyzebra/app/panel_spind.py
@@ -34,7 +34,10 @@ def create():
     seed_angle_tol_spinner = Spinner(title="seed-angle-tol", value=1, step=0.01)
     eval_hkl_tol_spinner = Spinner(title="eval-hkl-tol", value=0.15, step=0.01)
 
+    diff_vec = []
+
     def process_button_callback():
+        nonlocal diff_vec
         with tempfile.TemporaryDirectory() as temp_dir:
             temp_peak_list_dir = os.path.join(temp_dir, "peak_list")
             os.mkdir(temp_peak_list_dir)
@@ -58,7 +61,7 @@ def create():
                 check=True,
             )
 
-            prepare_event_file(temp_event_file, roi_dict, path_prefix_textinput.value)
+            diff_vec = prepare_event_file(temp_event_file, roi_dict, path_prefix_textinput.value)
 
             subprocess.run(
                 [
@@ -98,7 +101,7 @@ def create():
                         vals = list(map(float, c_rest))
                         ub_matrix_spind = np.array(vals).reshape(3, 3)
                         ub_matrix = np.linalg.inv(np.transpose(ub_matrix_spind)) * 1e10
-                        spind_res["ub_matrix"].append(str(ub_matrix))
+                        spind_res["ub_matrix"].append(ub_matrix)
 
                     results_table_source.data.update(spind_res)
 
@@ -108,6 +111,19 @@ def create():
     process_button = Button(label="Process", button_type="primary")
     process_button.on_click(process_button_callback)
 
+    hkl_textareainput = TextAreaInput(title="hkl values:", rows=7)
+
+    def results_table_select_callback(_attr, old, new):
+        if new:
+            ind = new[0]
+            ub_matrix = results_table_source.data["ub_matrix"][ind]
+            res = ""
+            for vec in diff_vec:
+                res += f"{vec @ ub_matrix}\n"
+            hkl_textareainput.value = res
+        else:
+            hkl_textareainput.value = None
+
     results_table_source = ColumnDataSource(dict())
     results_table = DataTable(
         source=results_table_source,
@@ -125,6 +141,8 @@ def create():
         index_position=None,
     )
 
+    results_table_source.selected.on_change("indices", results_table_select_callback)
+
     tab_layout = row(
         column(
             path_prefix_textinput,
@@ -137,7 +155,7 @@ def create():
             eval_hkl_tol_spinner,
             process_button,
         ),
-        results_table,
+        column(results_table, row(hkl_textareainput)),
     )
 
     return Panel(child=tab_layout, title="spind")
@@ -155,6 +173,7 @@ def gauss(x, *p):
 
 
 def prepare_event_file(export_filename, roi_dict, path_prefix=""):
+    diff_vec = []
     p0 = [1.0, 0.0, 1.0]
     maxfev = 100000
     with open(export_filename, "w") as f:
@@ -217,4 +236,8 @@ def prepare_event_file(export_filename, roi_dict, path_prefix=""):
                 d_spacing = float(pyzebra.dandth(wave, diff_vector)[0])
                 dv1, dv2, dv3 = diff_vector.flatten() * 1e10
 
+                diff_vec.append(diff_vector.flatten())
+
                 f.write(f"{x_pos} {y_pos} {intensity} {snr_cnts} {dv1} {dv2} {dv3} {d_spacing}\n")
+
+    return diff_vec