removed excessive normalization from projection in perp_function

pyMBE-dev · Mar 14, 2024 · 6477726 · 6477726
1 parent 9876d54
commit 6477726
Showing 1 changed file with 2 additions and 2 deletions.
diff --git a/pyMBE.py b/pyMBE.py
@@ -940,7 +940,6 @@ def create_residue(self, name, espresso_system, number_of_residues, central_bead
                         bead_position=self.generate_trial_perpendicular_vector(vector=backbone_vector,
                                                                             center=central_bead_position, 
                                                                             radius=l0)
-
                     side_bead_id = self.create_particle(name=side_chain_element, 
                                                                     espresso_system=espresso_system,
                                                                     position=[bead_position], 
@@ -1561,11 +1560,12 @@ def generate_trial_perpendicular_vector(self,vector,center,radius):
                                                    on_surface=True)[0]
 
         # Project the random vector onto the input vector and subtract the projection
-        projection = self.np.dot(random_vector, np_vec) / self.np.dot(np_vec, np_vec) * np_vec
+        projection = self.np.dot(random_vector, np_vec) * np_vec
         perpendicular_vector = random_vector - projection
         # Normalize the perpendicular vector to have the same magnitude as the input vector
         perpendicular_vector /= self.np.linalg.norm(perpendicular_vector) 
         return center+perpendicular_vector*radius
+
 
     def generate_trialvectors(self, center, radius, n_samples, seed=None, on_surface=False):
         """