#include <gromacs/trajectory/trajectoryframe.h>

Description

Contains a valid trajectory frame.

Valid frames have a step and time, but need not have any particular other fields.

Todo:: Eventually t_trxframe should be replaced by a class such as this. Currently we need to introduce BoxMatrix so that we can have a normal C++ getter that returns the contents of a box matrix, since you cannot use a real[DIM][DIM] as a function return type.

Todo:: Consider a std::optional work-alike type for expressing that a field may or may not have content.

Public Member Functions
	TrajectoryFrame (const t_trxframe &frame)
	Constructor. More...

std::string	frameName () const
	Return a string that helps users identify this frame, containing time and step number. More...

std::int64_t	step () const
	Step number read from the trajectory file frame.

double	time () const
	Time read from the trajectory file frame.

PbcType	pbc () const
	The PBC characteristics of the box.

ArrayRef< const RVec >	x () const
	Get a view of position coordinates of the frame (which could be empty).

ArrayRef< const RVec >	v () const
	Get a view of velocity coordinates of the frame (which could be empty).

ArrayRef< const RVec >	f () const
	Get a view of force coordinates of the frame (which could be empty).

bool	hasBox () const
	Return whether the frame has a box.

const BoxMatrix &	box () const
	Return a handle to the frame's box, which is all zero if the frame has no box.

Constructor & Destructor Documentation

gmx::TrajectoryFrame::TrajectoryFrame ( const t_trxframe & frame )

explicit

Constructor.

Exceptions

APIError If frame lacks either step or time.

std::string gmx::TrajectoryFrame::frameName ( ) const

Return a string that helps users identify this frame, containing time and step number.

Exceptions

std::bad_alloc when out of memory

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