From 647772653cd8318b9cebe7d66e1643a419d6c80a Mon Sep 17 00:00:00 2001 From: Marius Aarsten Date: Thu, 14 Mar 2024 15:24:08 +0100 Subject: [PATCH] removed excessive normalization from projection in perp_function --- pyMBE.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/pyMBE.py b/pyMBE.py index f429b5d..cc34314 100644 --- 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): """