Create get_box.py

Author: pslacerda

plugins/get_box.py

@@ -0,0 +1,40 @@
+from pymol import cmd
+import numpy as np
+
+
+@cmd.extend
+def get_box(box_sel, box_margin):
+    """
+Create a box (useful for VINA or DOCKTHOR).
+USAGE:
+    get_box sel, margin
+EXAMPLE:
+    get_box resn CU and chain A, 5
+    
+    """
+    box_margin = int(box_margin)
+    
+    box_coords = cmd.get_coords(box_sel)
+
+    max = np.max(box_coords, axis=0) + box_margin
+    min = np.min(box_coords, axis=0) - box_margin
+
+    half_size = (max - min) / 2
+    center = min + half_size
+
+    size_x, size_y, size_z = half_size * 2
+    center_x, center_y, center_z = center
+
+    size_x, size_y, size_z = (
+        round(float(size_x), 2),
+        round(float(size_y), 2),
+        round(float(size_z), 2),
+    )
+
+    center_x, center_y, center_z = (
+        round(float(center_x), 2),
+        round(float(center_y), 2),
+        round(float(center_z), 2),
+    )
+    print("Size:", size_x, size_y, size_z)
+    print("Center:", center_x, center_y, center_z)