From 23c308240894685e07d98c45b4c94c2402ebd78c Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Thu, 23 Jan 2025 19:39:37 +0000 Subject: [PATCH] Correct the scaling factor in StaticStructureFactor --- MDANSE/Src/MDANSE/Framework/Jobs/StaticStructureFactor.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/StaticStructureFactor.py b/MDANSE/Src/MDANSE/Framework/Jobs/StaticStructureFactor.py index 5d0d413b4..2c9445f0a 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/StaticStructureFactor.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/StaticStructureFactor.py @@ -177,7 +177,7 @@ def finalize(self): self.hIntra[idi, idj] += self.hIntra[idj, idi] self.hInter[idi, idj] += self.hInter[idj, idi] - fact = nij * nFrames * shellVolumes + fact = 2 * nij * nFrames * shellVolumes pdfIntra = self.hIntra[idi, idj, :] / fact pdfInter = self.hInter[idi, idj, :] / fact