Collect C-style pointers for the elements of a writable CoordinateFrame object. More...

Public Member Functions

	CoordinateFrameWriter (int natom_in, UnitCellType unit_cell_in, double xcrd_in, double ycrd_in, double zcrd_in, double umat_in, double invu_in, double boxdim_in)
	The constructor feeds all arguments straight to the inline initialization list.

	CoordinateFrameWriter (PhaseSpace *ps, HybridTargetLevel tier=HybridTargetLevel::HOST)

	CoordinateFrameWriter (PhaseSpace *ps, TrajectoryKind kind, HybridTargetLevel tier=HybridTargetLevel::HOST)

	CoordinateFrameWriter (PhaseSpace *ps, TrajectoryKind kind, CoordinateCycle orientation, HybridTargetLevel tier=HybridTargetLevel::HOST)


	CoordinateFrameWriter (const CoordinateFrameWriter &original)=default
	Copy and move constructors. The move assignment operator is implicitly deleted.

	CoordinateFrameWriter (CoordinateFrameWriter &&original)=default

Public Attributes
const int	natom
	The number of atoms in the system.

const UnitCellType	unit_cell
	The type of unit cell (i.e. ORTHORHOMBIC, could also be NONE)

double *	xcrd
	Cartesian X coordinates of all atoms.

double *	ycrd
	Cartesian Y coordinates of all atoms.

double *	zcrd
	Cartesian Z coordinates of all atoms.

double *	umat

double *	invu
	Inverse transformation matrix out of box space.

double *	boxdim
	Box dimensions (these will be consistent with umat and invu)

Detailed Description

Collect C-style pointers for the elements of a writable CoordinateFrame object.

Constructor & Destructor Documentation

stormm::trajectory::CoordinateFrameWriter::CoordinateFrameWriter	(	int	natom_in,
		UnitCellType	unit_cell_in,
		double *	xcrd_in,
		double *	ycrd_in,
		double *	zcrd_in,
		double *	umat_in,
		double *	invu_in,
		double *	boxdim_in )

The constructor feeds all arguments straight to the inline initialization list.

Overloaded:

double* stormm::trajectory::CoordinateFrameWriter::umat

Transformation matrix to take coordinates into box (fractional) space

The documentation for this struct was generated from the following files: