From 9c6d0a2ebe1ecc6575afc4e0ff0820eac5233cd7 Mon Sep 17 00:00:00 2001 From: Christoph Niethammer Date: Wed, 20 Mar 2024 21:27:58 +0100 Subject: [PATCH] Fix initialization of molecule orientation in internal generator code Orientation of Molecules in ls1 is represented by normalied Quaternions. The current initalisation values for the Quaternions is not normalized, at the moment Therefore change it to 1w + 0i + 0j + 0k. Signed-off-by: Christoph Niethammer --- src/molecules/AutoPasSimpleMolecule.h | 2 +- src/molecules/FullMolecule.h | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/src/molecules/AutoPasSimpleMolecule.h b/src/molecules/AutoPasSimpleMolecule.h index db57608366..a34a8f4d84 100644 --- a/src/molecules/AutoPasSimpleMolecule.h +++ b/src/molecules/AutoPasSimpleMolecule.h @@ -19,7 +19,7 @@ class AutoPasSimpleMolecule final : public MoleculeInterface, public autopas::Pa public: explicit AutoPasSimpleMolecule(unsigned long id = 0, Component* component = nullptr, double rx = 0., double ry = 0., double rz = 0., double vx = 0., double vy = 0., double vz = 0., double qw = 1., - double qx = 1., double qy = 0., double qz = 0., double Dx = 0., double Dy = 0., + double qx = 0., double qy = 0., double qz = 0., double Dx = 0., double Dy = 0., double Dz = 0.); AutoPasSimpleMolecule(const AutoPasSimpleMolecule& m) = default; diff --git a/src/molecules/FullMolecule.h b/src/molecules/FullMolecule.h index 014ad5151b..0395318aa3 100644 --- a/src/molecules/FullMolecule.h +++ b/src/molecules/FullMolecule.h @@ -25,7 +25,7 @@ class FullMolecule : public MoleculeInterface { FullMolecule(unsigned long id = 0, Component *component = nullptr, double rx = 0., double ry = 0., double rz = 0., double vx = 0., double vy = 0., double vz = 0., - double qw = 1., double qx = 1., double qy = 0., double qz = 0., + double qw = 1., double qx = 0., double qy = 0., double qz = 0., double Dx = 0., double Dy = 0., double Dz = 0. ); FullMolecule(const FullMolecule& m);