Collect constants and pointers to the components of a modifiable PhaseSpace object. More...

#include <phasespace.h>

Public Member Functions
	PhaseSpaceWriter (const int natom_in, const UnitCellType unit_cell_in, double xcrd_in, double ycrd_in, double zcrd_in, double umat_in, double invu_in, double boxdim_in, double umat_alt_in, double invu_alt_in, double boxdim_alt_in, double xvel_in, double yvel_in, double zvel_in, double xfrc_in, double yfrc_in, double zfrc_in, double xalt_in, double yalt_in, double zalt_in, double vxalt_in, double vyalt_in, double vzalt_in, double fxalt_in, double fyalt_in, double fzalt_in)
	Constructor takes a large list of arguments passed in from the original PhaseSpace object.


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

	PhaseSpaceWriter (PhaseSpaceWriter &&original)=default

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

const UnitCellType	unit_cell
	The type of unit cell.

double *	xcrd
	Cartesian X positions of all particles.

double *	ycrd
	Cartesian Y positions of all particles.

double *	zcrd
	Cartesian Z positions of all particles.

double *	umat

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

double *	boxdim

double *	umat_alt

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

double *	boxdim_alt

double *	xvel
	Cartesian X velocities of all particles.

double *	yvel
	Cartesian Y velocities of all particles.

double *	zvel
	Cartesian Z velocities of all particles.

double *	xfrc
	Cartesian X forces acting on all particles.

double *	yfrc
	Cartesian Y forces acting on all particles.

double *	zfrc
	Cartesian Z forces acting on all particles.

double *	xalt
	Alternate Cartesian X positions of all particles.

double *	yalt
	Alternate Cartesian Y positions of all particles.

double *	zalt
	Alternate Cartesian Z positions of all particles.

double *	vxalt
	Alternate Cartesian X velocities for all particles.

double *	vyalt
	Alternate Cartesian Y velocities for all particles.

double *	vzalt
	Alternate Cartesian Z velocities for all particles.

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

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

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

Detailed Description

Collect constants and pointers to the components of a modifiable PhaseSpace object.

Member Data Documentation

double* stormm::trajectory::PhaseSpaceWriter::boxdim

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

double* stormm::trajectory::PhaseSpaceWriter::boxdim_alt

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

double* stormm::trajectory::PhaseSpaceWriter::umat

Transformation matrix to take coordinates into box (fractional) space

double* stormm::trajectory::PhaseSpaceWriter::umat_alt

Transformation matrix to take coordinates into box (fractional) space

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