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Matter::Impl Struct Reference

Public Attributes

AtomMatrix positions {AtomMatrix::Zero(0, 3)}
AtomMatrix velocities {AtomMatrix::Zero(0, 3)}
AtomMatrix forces {AtomMatrix::Zero(0, 3)}
AtomMatrix biasForces {AtomMatrix::Zero(0, 3)}
VectorXd masses {VectorXd::Zero(0)}
VectorXi atomicNrs {VectorXi::Zero(0)}
AtomMatrix isFixed {AtomMatrix::Zero(0, 3)}
Eigen::Matrix< std::int64_t, Eigen::Dynamic, 1 > atomIndex
AtomMatrix freeMask
AtomMatrix maskedForces
Matrix3d cell {Matrix3d::Zero()}
Matrix3d cellInverse {Matrix3d::Zero()}
Matrix3d stress {Matrix3d::Zero()}
bool haveStress {false}

Detailed Description

Definition at line 54 of file Matter.cpp.

Member Data Documentation

◆ atomicNrs

VectorXi eonc::Matter::Impl::atomicNrs {VectorXi::Zero(0)}

Definition at line 60 of file Matter.cpp.

60{VectorXi::Zero(0)};

◆ atomIndex

Eigen::Matrix<std::int64_t, Eigen::Dynamic, 1> eonc::Matter::Impl::atomIndex

Definition at line 64 of file Matter.cpp.

◆ biasForces

AtomMatrix eonc::Matter::Impl::biasForces {AtomMatrix::Zero(0, 3)}

Definition at line 58 of file Matter.cpp.

58{AtomMatrix::Zero(0, 3)};

◆ cell

Matrix3d eonc::Matter::Impl::cell {Matrix3d::Zero()}

Definition at line 67 of file Matter.cpp.

67{Matrix3d::Zero()};

◆ cellInverse

Matrix3d eonc::Matter::Impl::cellInverse {Matrix3d::Zero()}

Definition at line 68 of file Matter.cpp.

68{Matrix3d::Zero()};

◆ forces

AtomMatrix eonc::Matter::Impl::forces {AtomMatrix::Zero(0, 3)}
mutable

Definition at line 57 of file Matter.cpp.

57{AtomMatrix::Zero(0, 3)};

◆ freeMask

AtomMatrix eonc::Matter::Impl::freeMask
mutable

Definition at line 65 of file Matter.cpp.

◆ haveStress

bool eonc::Matter::Impl::haveStress {false}

Definition at line 71 of file Matter.cpp.

71{false};

◆ isFixed

AtomMatrix eonc::Matter::Impl::isFixed {AtomMatrix::Zero(0, 3)}

Definition at line 62 of file Matter.cpp.

62{AtomMatrix::Zero(0, 3)};

◆ maskedForces

AtomMatrix eonc::Matter::Impl::maskedForces
mutable

Definition at line 66 of file Matter.cpp.

◆ masses

VectorXd eonc::Matter::Impl::masses {VectorXd::Zero(0)}

Definition at line 59 of file Matter.cpp.

59{VectorXd::Zero(0)};

◆ positions

AtomMatrix eonc::Matter::Impl::positions {AtomMatrix::Zero(0, 3)}

Definition at line 55 of file Matter.cpp.

55{AtomMatrix::Zero(0, 3)};

◆ stress

Matrix3d eonc::Matter::Impl::stress {Matrix3d::Zero()}

Definition at line 70 of file Matter.cpp.

70{Matrix3d::Zero()};

◆ velocities

AtomMatrix eonc::Matter::Impl::velocities {AtomMatrix::Zero(0, 3)}

Definition at line 56 of file Matter.cpp.

56{AtomMatrix::Zero(0, 3)};
The documentation for this struct was generated from the following file: