Automatically detecting pLDDT range & handling objects independently.

coloraf.py

@@ -2,27 +2,38 @@
 
 
 def coloraf(selection="all"):
-
     """
     AUTHOR
     Christian Balbin
 
     DESCRIPTION
-    Colors Alphafold structures by pLDDT
+    Colors structures by pLDDT, automatically detecting if values are in [0,1] or [0,100] range
+    Handles multiple objects independently
 
     USAGE
     coloraf sele
 
     PARAMETERS
-
     sele (string)
     The name of the selection/object to color by pLDDT. Default: all
     """
-
-    cmd.color("blue", f"({selection}) and b > 90")
-    cmd.color("cyan", f"({selection}) and b < 90 and b > 70")
-    cmd.color("yellow", f"({selection}) and b < 70 and b > 50")
-    cmd.color("orange", f"({selection}) and b < 50")
+    for obj in set(cmd.get_object_list(selection)):
+
+        stored.b = []
+        cmd.iterate(obj, "stored.b.append(b)")
+        max_bfactor = max(stored.b)
+        print(f"Object {obj}: Maximum B-factor = {max_bfactor:.3f}")
+
+        if max_bfactor <= 1.0:
+            cmd.color("blue", f"({obj}) and (b > 0.90 or b = 0.90)")
+            cmd.color("cyan", f"({obj}) and ((b < 0.90 and b > 0.70) or b = 0.70)")
+            cmd.color("yellow", f"({obj}) and ((b < 0.70 and b > 0.50) or b = 0.50)")
+            cmd.color("orange", f"({obj}) and b < 0.50")
+        else:
+            cmd.color("blue", f"({obj}) and (b > 90 or b = 90)")
+            cmd.color("cyan", f"({obj}) and ((b < 90 and b > 70) or b = 70)")
+            cmd.color("yellow", f"({obj}) and ((b < 70 and b > 50) or b = 50)")
+            cmd.color("orange", f"({obj}) and b < 50")
 
 
 cmd.extend("coloraf", coloraf)