From e11f7f10231e33f365a88bafda984f43c515ccca 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 Signed-off-by: Christoph Niethammer --- src/molecules/AutoPasSimpleMolecule.h | 4 ++-- src/molecules/FullMolecule.h | 2 +- src/particleContainer/ParticleCellBase.cpp | 2 +- 3 files changed, 4 insertions(+), 4 deletions(-) diff --git a/src/molecules/AutoPasSimpleMolecule.h b/src/molecules/AutoPasSimpleMolecule.h index ee0c80283b..2796cb778b 100644 --- a/src/molecules/AutoPasSimpleMolecule.h +++ b/src/molecules/AutoPasSimpleMolecule.h @@ -18,8 +18,8 @@ class AutoPasSimpleMolecule final : public MoleculeInterface, public autopas::ParticleFP64 { 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 rz = 0., double vx = 0., double vy = 0., double vz = 0., double qw = 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..a9cfd32d1e 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 = 0., double qx = 0., double qy = 0., double qz = 0., double Dx = 0., double Dy = 0., double Dz = 0. ); FullMolecule(const FullMolecule& m); diff --git a/src/particleContainer/ParticleCellBase.cpp b/src/particleContainer/ParticleCellBase.cpp index 3cd67b55ca..3c1cc4f3ea 100644 --- a/src/particleContainer/ParticleCellBase.cpp +++ b/src/particleContainer/ParticleCellBase.cpp @@ -151,7 +151,7 @@ unsigned long ParticleCellBase::initCubicGrid(const std::array ++numInserted; std::array v = getRandomVelocity(T, RNG); Molecule dummy(0, &(global_simulation->getEnsemble()->getComponents()->at(0)), - x2, y2, z2, v[0], -v[1], v[2]); + x2, y2, z2, v[0], -v[1], v[2], 1.0, 0.0, 0.0, 0.0); buffer.push_back(dummy); } }