Fix initialization of molecule orientation in internal generator code

Signed-off-by: Christoph Niethammer <[email protected]>
ls1mardyn · Mar 20, 2024 · e11f7f1 · e11f7f1
1 parent 32d6e83
commit e11f7f1
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Showing 3 changed files with 4 additions and 4 deletions.
diff --git 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
@@ -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
@@ -151,7 +151,7 @@ unsigned long ParticleCellBase::initCubicGrid(const std::array<unsigned long, 3>
 					++numInserted;
 					std::array<vcp_real_calc,3> v = getRandomVelocity<vcp_real_calc>(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);
 				}
 			}