diff --git a/src/molecules/AutoPasSimpleMolecule.cpp b/src/molecules/AutoPasSimpleMolecule.cpp index 2968490833..59e4177f33 100644 --- a/src/molecules/AutoPasSimpleMolecule.cpp +++ b/src/molecules/AutoPasSimpleMolecule.cpp @@ -12,8 +12,8 @@ Component* AutoPasSimpleMolecule::_component = nullptr; Quaternion AutoPasSimpleMolecule::_quaternion = Quaternion(1.0, 0.0, 0.0, 0.0); AutoPasSimpleMolecule::AutoPasSimpleMolecule(unsigned long id, Component* component, double rx, double ry, double rz, - double vx, double vy, double vz, double q0, double q1, double q2, - double q3, double Dx, double Dy, double Dz) + double vx, double vy, double vz, double qw, double qx, double qy, + double qz, double Dx, double Dy, double Dz) : autopas::ParticleFP64({rx, ry, rz}, {vx, vy, vz}, id) { if (_component == nullptr) { _component = component; diff --git a/src/molecules/AutoPasSimpleMolecule.h b/src/molecules/AutoPasSimpleMolecule.h index 561c0c7bbd..a34a8f4d84 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 q0 = 1., - double q1 = 1., double q2 = 0., double q3 = 0., double Dx = 0., double Dy = 0., + double rz = 0., double vx = 0., double vy = 0., double vz = 0., double qw = 1., + 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.cpp b/src/molecules/FullMolecule.cpp index 0e263fa77e..2c18287919 100644 --- a/src/molecules/FullMolecule.cpp +++ b/src/molecules/FullMolecule.cpp @@ -11,10 +11,10 @@ FullMolecule::FullMolecule(unsigned long id, Component *component, double rx, double ry, double rz, double vx, double vy, double vz, - double q0, double q1, double q2, double q3, + double qw, double qx, double qy, double qz, double Dx, double Dy, double Dz ) - : _q(q0, q1, q2, q3) { + : _q(qw, qx, qy, qz) { _id = id; _component = component; _r[0] = rx; diff --git a/src/molecules/FullMolecule.h b/src/molecules/FullMolecule.h index 93ba81f58a..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 q0 = 1., double q1 = 1., double q2 = 0., double q3 = 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); diff --git a/src/molecules/MoleculeRMM.h b/src/molecules/MoleculeRMM.h index 56d45b861c..8ab1c1ce0a 100644 --- a/src/molecules/MoleculeRMM.h +++ b/src/molecules/MoleculeRMM.h @@ -21,8 +21,8 @@ class MoleculeRMM : public MoleculeInterface { MoleculeRMM(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 = 0., double = 0., double = 0., double = 0., /*q0, q1, q2, q3*/ - double = 0., double = 0., double = 0. /*Dx, Dy, Dz*/ + double qw = 0., double qx = 0., double qy = 0., double qz = 0., + double Dx = 0., double Dy = 0., double Dz = 0. ) { _state = STORAGE_AOS; _r[0] = rx; diff --git a/src/molecules/Quaternion.h b/src/molecules/Quaternion.h index c537c3968a..e7c65161fa 100644 --- a/src/molecules/Quaternion.h +++ b/src/molecules/Quaternion.h @@ -9,7 +9,7 @@ */ class Quaternion { public: - Quaternion(double qw = 1., double qx = 1., double qy = 0., double qz = 0.) + Quaternion(double qw = 1., double qx = 0., double qy = 0., double qz = 0.) : m_qw(qw), m_qx(qx), m_qy(qy), m_qz(qz) { }