From 8f05b669b257f65a9e4b0b5f42c1a2e293a72640 Mon Sep 17 00:00:00 2001 From: Rick Sexton Date: Thu, 15 Feb 2024 18:20:02 -0700 Subject: [PATCH] modified weighted_densities looking for error that makes all densities identical --- basicrta/weighted_density.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/basicrta/weighted_density.py b/basicrta/weighted_density.py index 0412426..cb6bb51 100644 --- a/basicrta/weighted_density.py +++ b/basicrta/weighted_density.py @@ -108,7 +108,7 @@ def weighted_densities(self, step=1): for k in range(self.gibbs.processed_results.ncomp): frames = np.where(wi[sortinds[k], k] > 0)[0] - tmpwi = wi[frames] + tmpwi = wi[frames, k] d = WDensityAnalysis(chol_red, tmpwi, gridcenter=u_red.select_atoms(f'protein and ' f'resid {resid}')