Simple data structure to store a trajectory frame in native Faunus format. More...

#include <io.h>

Public Member Functions
	TrajectoryFrame (const Point &box, const PointVector &coordinates, int step, float timestamp)

	TrajectoryFrame (const XTCTrajectoryFrame &xtc_frame)
	Creates a new trajectory frame based on an XTC frame. More...

void	operator= (const XTCTrajectoryFrame &xtc_frame)
	Assignes an XTC frame. More...

Public Attributes
Point	box
	simulation box

PointVector	coordinates
	coordinates of particles

int	step = 0
	frame number

float	timestamp = 0.0
	frame timestamp

Detailed Description

Simple data structure to store a trajectory frame in native Faunus format.

All coordinates are in ånström, origin is placed into the geometric center of the simulation box and timestamps are in picoseconds.

Constructor & Destructor Documentation

◆ TrajectoryFrame()

Faunus::TrajectoryFrame::TrajectoryFrame ( const XTCTrajectoryFrame & xtc_frame )

explicit

Creates a new trajectory frame based on an XTC frame.

Data are converted as necessary. Convenient wrapper around XTCTrajectoryFrame::exportFrame.

Parameters

xtc_frame source XTC trajectory frame

Member Function Documentation

◆ operator=()

void Faunus::TrajectoryFrame::operator= ( const XTCTrajectoryFrame & xtc_frame )

Assignes an XTC frame.

Data are converted as necessary. However, the number of coordinates has to be the same in both (source and target) frames. Convinient wrapper around XTCTrajectoryFrame::exportFrame.