From dd68dd40630ba7a9dadc7972952a0b0852908819 Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Tue, 15 Oct 2024 15:45:36 +0100 Subject: [PATCH] Correct the DensityProfile limits --- MDANSE/Src/MDANSE/Framework/Jobs/DensityProfile.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/DensityProfile.py b/MDANSE/Src/MDANSE/Framework/Jobs/DensityProfile.py index 37c2046cef..a6f2b51d72 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/DensityProfile.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/DensityProfile.py @@ -137,6 +137,7 @@ def run_step(self, index): conf = self.configuration["trajectory"]["instance"].configuration(frame_index) box_coords = conf.to_box_coordinates() + box_coords = box_coords - np.floor(box_coords) axis_index = self.configuration["axis"]["index"] axis = conf.unit_cell.direct[axis_index, :] @@ -146,7 +147,7 @@ def run_step(self, index): for k, v in self._indexes_per_element.items(): h = np.histogram( - box_coords[v, axis_index], bins=self._n_bins, range=[-0.5, 0.5] + box_coords[v, axis_index], bins=self._n_bins, range=[0.0, 1.0] ) dp_per_frame[k] = h[0]