From bc539bd2b8af8715a51e4f8b1c00fb636237015a Mon Sep 17 00:00:00 2001 From: chrisjonesbsu Date: Tue, 5 Mar 2024 12:55:44 -0700 Subject: [PATCH] rename box_edge param to box_axis --- cmeutils/structure.py | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/cmeutils/structure.py b/cmeutils/structure.py index 031b684..8766add 100644 --- a/cmeutils/structure.py +++ b/cmeutils/structure.py @@ -726,7 +726,7 @@ def order_parameter(aa_gsd, cg_gsd, mapping, r_max, a_max, large=6, start=-10): return order, cl_idx -def concentration_profile(snap, A_indices, B_indices, n_bins=70, box_edge=0): +def concentration_profile(snap, A_indices, B_indices, n_bins=70, box_axis=0): """Calculate the concentration profile for two species along a spatial dimension. @@ -757,12 +757,12 @@ def concentration_profile(snap, A_indices, B_indices, n_bins=70, box_edge=0): Total particle count in each bin. """ - L = snap.configuration.box[box_edge] + L = snap.configuration.box[box_axis] dl = L / n_bins d_profile = np.linspace(-L / 2 + dl, L / 2, n_bins) - A_pos = snap.particles.position[A_indices, box_edge] - B_pos = snap.particles.position[B_indices, box_edge] + A_pos = snap.particles.position[A_indices, box_axis] + B_pos = snap.particles.position[B_indices, box_axis] A_count, _ = np.histogram(A_pos, bins=d_profile, density=False) B_count, _ = np.histogram(B_pos, bins=d_profile, density=False)