From e5a74f3af2c34d740117396c9a405560f81b48f9 Mon Sep 17 00:00:00 2001 From: Dominik Demuth Date: Fri, 2 May 2025 11:32:51 +0000 Subject: [PATCH] Update src/nmreval/models/diffusion.py --- src/nmreval/models/diffusion.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/nmreval/models/diffusion.py b/src/nmreval/models/diffusion.py index c479d06..fc492f7 100644 --- a/src/nmreval/models/diffusion.py +++ b/src/nmreval/models/diffusion.py @@ -111,7 +111,8 @@ class AnisotropicDiffusion(object): t = 2 * tp / 3 + tm # Callaghan eq (6.89) if HAS_C_FUNCS: - diffusion_decay = AnisotropicDiffusion._integrate_c(q, t, d_perp, d_par) + # divide by 2 to normalize by integral sin(x), x=0..pi + diffusion_decay = AnisotropicDiffusion._integrate_c(q, t, d_perp, d_par) / 2 else: z = np.sqrt(q**2 * (d_par - d_perp) * t) diffusion_decay = np.exp(-q**2 * t * d_perp) * special.erf(z) / z