Merge pull request #24 from bobleesj/fix-figure

Customize extra frame lines in ternary diagram based on tags

README.md

@@ -279,8 +279,14 @@ For Types 2, 3, and 4:
 
 ![ternary](https://github.com/bobleesj/cif-bond-analyzer/assets/14892262/7496f433-c218-49ac-8372-cb75a369e409)
 
-To customize the legend position in the ternary diagram, you may modify the
-values of `X_SHIFT = 0.0` and `Y_SHIFT = 0.0` in `core/configs/ternary.py`.
+**Customize legend position:**
+
+To adjust the legend position in the ternary diagram, modify the values of `X_SHIFT = 0.0` and `Y_SHIFT = 0.0` in `core/configs/ternary.py`.
+
+**Customize extra lines:**
+
+To add extra lines to the ternary diagram based on tags, edit `TAGS_IN_FIRST_EXTRA_LINE = ["lt", "ht", "hp", "hp1", "hp2", "hp3"]` and `TAGS_IN_SECOND_EXTRA_LINE = ["lt", "ht", "hp", "hp1", "hp2", "hp3"]` in `core/configs/ternary.py`.
+
 
 For Type 1:
 

core/configs/ternary.py

@@ -4,3 +4,6 @@
 class TernaryConfig(Enum):
     X_SHIFT = 0.0
     Y_SHIFT = 0.0
+    TAGS_IN_FIRST_EXTRA_LINE = ["lt", "ht", "hp", "hp1", "hp2", "hp3"]
+    TAGS_IN_SECOND_EXTRA_LINE = ["trig", "ht_trig"]
+    TAGS_IN_THIRD_EXTRA_LINE = [""]

core/site/handler.py

@@ -22,9 +22,12 @@ def get_site_pair_data_ordered_by_mendeleev(cif_ensemble: CifEnsemble):
         start_time = time.perf_counter()
 
         prompt_progress_current(i, cif.file_name, cif.supercell_atom_count, file_count)
-
-        mixing_info = cif.mixing_info_per_label_pair_sorted_by_mendeleev
-        shortest_distances = cif.shortest_site_pair_distance
+        try:
+            mixing_info = cif.mixing_info_per_label_pair_sorted_by_mendeleev
+            shortest_distances = cif.shortest_site_pair_distance
+        except Exception as e:
+            print(f"Error occured processing {cif.file_name}: {e}")
+            continue
 
         # Alphabetically sort the label pair and find min distance per unique pair
         unique_label_pair_distances = {}

core/system/ternary.py

@@ -5,6 +5,7 @@
 from core.system.figure_util import (
     shift_points_xy,
 )
+from core.configs.ternary import TernaryConfig
 
 
 def get_point_in_triangle(vertices, R_norm_index, M_norm_index):
@@ -350,6 +351,11 @@ def draw_extra_frame(pair, p1_x, p1_y, p2_x, p2_y):
             zorder=2,
             lw=extra_edge_line_width,
         )
+
+    # Get the tags for the first and second extra lines from configs/ternary.py
+    TAGS_IN_FIRST_EXTRA_LINE = TernaryConfig.TAGS_IN_FIRST_EXTRA_LINE.value
+    TAGS_IN_SECOND_EXTRA_LINE = TernaryConfig.TAGS_IN_SECOND_EXTRA_LINE.value
+    TAGS_IN_THIRD_EXTRA_LINE = TernaryConfig.TAGS_IN_THIRD_EXTRA_LINE.value
 
     if A_label == R and B_label == M:
         # ErCo
@@ -358,50 +364,44 @@ def draw_extra_frame(pair, p1_x, p1_y, p2_x, p2_y):
             A_norm_index,
             B_norm_index,
         )
-        if tag == "hex" or tag == "rt":
+        if tag == "hex" or tag == "rt" or is_formula_with_tag_in_main_line:
             center_pt = center_pt
-        elif tag == "lt":
+        elif tag in TAGS_IN_FIRST_EXTRA_LINE:
             center_pt = shift_points_xy(center_pt, 0.0, -0.1)
             draw_extra_frame("RM", 0.0, -0.1, 0.0, -0.1)
-        elif tag == "ht":
+        elif tag in TAGS_IN_SECOND_EXTRA_LINE:
             center_pt = shift_points_xy(center_pt, 0.0, -0.2)
             draw_extra_frame("RM", 0.0, -0.2, 0.0, -0.2)
-        elif is_formula_with_tag_in_main_line:
-            center_pt = center_pt
-        elif tag is not None:
+        elif tag in TAGS_IN_THIRD_EXTRA_LINE or tag is not None:
             center_pt = shift_points_xy(center_pt, 0.0, -0.3)
             draw_extra_frame("RM", 0.0, -0.3, 0.0, -0.3)
 
     # CoIn2
     if A_label == M and B_label == X:
         center_pt = get_point_in_triangle(vertices, 0, (1 - B_norm_index))
-        if tag == "hex" or tag == "rt":
+        if tag == "hex" or tag == "rt" or is_formula_with_tag_in_main_line:
             center_pt = center_pt
-        elif tag == "lt":
+        elif tag in TAGS_IN_FIRST_EXTRA_LINE:
             center_pt = shift_points_xy(center_pt, 0.1, 0.0)
             draw_extra_frame("MX", 0.1, 0.0, 0.1, 0.0)
-        elif tag == "ht":
+        elif tag in TAGS_IN_SECOND_EXTRA_LINE:
             center_pt = shift_points_xy(center_pt, 0.2, 0.0)
             draw_extra_frame("MX", 0.2, 0.0, 0.2, 0.0)
-        elif is_formula_with_tag_in_main_line:
-            center_pt = center_pt
-        elif tag is not None:
+        elif tag in TAGS_IN_THIRD_EXTRA_LINE or tag is not None:
             center_pt = shift_points_xy(center_pt, 0.3, 0.0)
             draw_extra_frame("MX", 0.3, 0.0, 0.3, 0.0)
     # ErIn
     if A_label == R and B_label == X:
         center_pt = get_point_in_triangle(vertices, A_norm_index, 0.0)
-        if tag == "hex" or tag == "rt":
+        if tag == "hex" or tag == "rt" or is_formula_with_tag_in_main_line:
             center_pt = center_pt
-        elif tag == "lt":
+        elif tag in TAGS_IN_FIRST_EXTRA_LINE:
             center_pt = shift_points_xy(center_pt, -0.1, 0.0)
             draw_extra_frame("RX", -0.1, 0.0, -0.1, 0.0)
-        elif tag == "ht":
+        elif tag in TAGS_IN_SECOND_EXTRA_LINE:
             center_pt = shift_points_xy(center_pt, -0.2, 0.0)
             draw_extra_frame("RX", -0.2, 0.0, -0.2, 0.0)
-        elif is_formula_with_tag_in_main_line:
-            center_pt = center_pt
-        elif tag is not None:
+        elif tag in TAGS_IN_THIRD_EXTRA_LINE or tag is not None:
             center_pt = shift_points_xy(center_pt, -0.3, 0.0)
             draw_extra_frame("RX", -0.3, 0.0, -0.3, 0.0)
 

main.py

@@ -5,10 +5,6 @@
     python main.py
 
 Author: Sangjoon Bob Lee
-
-Last update: June 23, 2024
-Release date: Mar 10, 2024
-
 """
 
 import os