From 25ab5cb0831101fb0304d0c92572ad01e5499da1 Mon Sep 17 00:00:00 2001
From: knc6 <writetokamal.1989@gmail.com>
Date: Fri, 25 Oct 2024 11:25:19 -0400
Subject: [PATCH] Update get_points_in_spehere

---
 jarvis/core/lattice.py | 22 ++++++++++++++++------
 1 file changed, 16 insertions(+), 6 deletions(-)

diff --git a/jarvis/core/lattice.py b/jarvis/core/lattice.py
index a7d21802..03befb80 100644
--- a/jarvis/core/lattice.py
+++ b/jarvis/core/lattice.py
@@ -63,7 +63,7 @@ def lat_lengths(self):
         """Return lattice vectors' lengths."""
         return [
             round(i, 6)
-            for i in (np.sqrt(np.sum(self._lat ** 2, axis=1)).tolist())
+            for i in (np.sqrt(np.sum(self._lat**2, axis=1)).tolist())
         ]
         # return [round(np.linalg.norm(v), 6) for v in self._lat]
 
@@ -239,7 +239,9 @@ def reciprocal_lattice_crystallographic(self):
         """Return reciprocal Lattice without 2 * pi."""
         return Lattice(self.reciprocal_lattice().matrix / (2 * np.pi))
 
-    def get_points_in_sphere(self, frac_points, center, r):
+    def get_points_in_sphere(
+        self, frac_points, center, r, distance_vector=True
+    ):
         """
         Find all points within a sphere from the point.
 
@@ -283,11 +285,21 @@ def get_points_in_sphere(self, frac_points, center, r):
         tmp_img = cart_images[None, :, :, :, :]
         coords = cart_coords[:, None, None, None, :] + tmp_img
         coords -= center[None, None, None, None, :]
+        dist_vect = coords
         coords **= 2
         d_2 = np.sum(coords, axis=4)
 
         # Determine which points are within `r` of `center`
-        within_r = np.where(d_2 <= r ** 2)
+        within_r = np.where(d_2 <= r**2)
+        if distance_vector:
+            return (
+                shifted_coords[within_r],
+                np.sqrt(d_2[within_r]),
+                indices[within_r[0]],
+                images[within_r[1:]],
+                dist_vect[within_r],
+            )
+
         return (
             shifted_coords[within_r],
             np.sqrt(d_2[within_r]),
@@ -316,9 +328,7 @@ def find_all_matches(self, other_lattice, ltol=1e-5, atol=1):
         ]
         c_a, c_b, c_c = (cart[i] for i in inds)
         f_a, f_b, f_c = (frac[i] for i in inds)
-        l_a, l_b, l_c = (
-            np.sum(c ** 2, axis=-1) ** 0.5 for c in (c_a, c_b, c_c)
-        )
+        l_a, l_b, l_c = (np.sum(c**2, axis=-1) ** 0.5 for c in (c_a, c_b, c_c))
 
         def get_angles(v1, v2, l1, l2):
             x = np.inner(v1, v2) / l1[:, None] / l2