Collect constants and pointers to the components of a read-only PhaseSpace object. More...

#include <phasespace.h>

Public Member Functions

	PhaseSpaceReader (const int natom_in, const UnitCellType unit_cell_in, const double xcrd_in, const double ycrd_in, const double zcrd_in, const double umat_in, const double invu_in, const double boxdim_in, const double umat_alt_in, const double invu_alt_in, const double boxdim_alt_in, const double xvel_in, const double yvel_in, const double zvel_in, const double xfrc_in, const double yfrc_in, const double zfrc_in, const double xalt_in, const double yalt_in, const double zalt_in, const double vxalt_in, const double vyalt_in, const double vzalt_in, const double fxalt_in, const double fyalt_in, const double fzalt_in)

	PhaseSpaceReader (const PhaseSpaceWriter &psw)


	PhaseSpaceReader (const PhaseSpaceReader &original)=default
	Copy and move constructors. The assignment operators are implicitly deleted.

	PhaseSpaceReader (PhaseSpaceReader &&original)=default

Public Attributes
const int	natom
	Atom count for this system (still a constant)

const UnitCellType	unit_cell
	The type of unit cell.

const double *	xcrd
	Cartesian X positions of all particles.

const double *	ycrd
	Cartesian Y positions of all particles.

const double *	zcrd
	Cartesian Z positions of all particles.

const double *	umat

const double *	invu
	Transformation matrix to take coordinates into real space.

const double *	boxdim

const double *	umat_alt

const double *	invu_alt
	Transformation matrix to take coordinates into real space.

const double *	boxdim_alt

const double *	xvel
	Cartesian X velocities of all particles.

const double *	yvel
	Cartesian Y velocities of all particles.

const double *	zvel
	Cartesian Z velocities of all particles.

const double *	xfrc
	Cartesian X forces acting on all particles.

const double *	yfrc
	Cartesian Y forces acting on all particles.

const double *	zfrc
	Cartesian Z forces acting on all particles.

const double *	xalt
	Alternate Cartesian X positions of all particles.

const double *	yalt
	Alternate Cartesian Y positions of all particles.

const double *	zalt
	Alternate Cartesian Z positions of all particles.

const double *	vxalt
	Alternate Cartesian X velocities for all particles.

const double *	vyalt
	Alternate Cartesian Y velocities for all particles.

const double *	vzalt
	Alternate Cartesian Z velocities for all particles.

const double *	fxalt
	Alternate Cartesian X forces acting on all particles.

const double *	fyalt
	Alternate Cartesian Y forces acting on all particles.

const double *	fzalt
	Alternate Cartesian Z forces acting on all particles.

Detailed Description

Collect constants and pointers to the components of a read-only PhaseSpace object.

Constructor & Destructor Documentation

◆ PhaseSpaceReader()

stormm::trajectory::PhaseSpaceReader::PhaseSpaceReader	(	const int	natom_in,
		const UnitCellType	unit_cell_in,
		const double *	xcrd_in,
		const double *	ycrd_in,
		const double *	zcrd_in,
		const double *	umat_in,
		const double *	invu_in,
		const double *	boxdim_in,
		const double *	umat_alt_in,
		const double *	invu_alt_in,
		const double *	boxdim_alt_in,
		const double *	xvel_in,
		const double *	yvel_in,
		const double *	zvel_in,
		const double *	xfrc_in,
		const double *	yfrc_in,
		const double *	zfrc_in,
		const double *	xalt_in,
		const double *	yalt_in,
		const double *	zalt_in,
		const double *	vxalt_in,
		const double *	vyalt_in,
		const double *	vzalt_in,
		const double *	fxalt_in,
		const double *	fyalt_in,
		const double *	fzalt_in )

The constructor takes a large list of arguments passed in from the original PhaseSpace object, or the cognate writer to make all of the associated pointers const.

Member Data Documentation

◆ boxdim

const double* stormm::trajectory::PhaseSpaceReader::boxdim

Box dimensions (stored for convenience and accuracy if the box is resized repeatedly)

◆ boxdim_alt

const double* stormm::trajectory::PhaseSpaceReader::boxdim_alt

Box dimensions (stored for convenience and accuracy if the box is resized repeatedly)

◆ umat

const double* stormm::trajectory::PhaseSpaceReader::umat

Transformation matrix to take coordinates into box (fractional) space

◆ umat_alt

const double* stormm::trajectory::PhaseSpaceReader::umat_alt