pteros::Frame Struct Reference

Definition of single trajectory frame. More...

#include <system.h>

Public Member Functions
bool	has_vel () const
bool	has_force () const
void	swap (int i, int j)
	Swap atoms i and j taking care of v and f.

Public Attributes
std::vector< Eigen::Vector3f >	coord
	Coordinates of atoms.
std::vector< Eigen::Vector3f >	vel
	Velocities of atoms.
std::vector< Eigen::Vector3f >	force
	Forces of atoms.
PeriodicBox	box
	Periodic box.
float	time
	Timestamp.

Detailed Description

Definition of single trajectory frame.

Frames are stored in System class. They represent actual trajectory frames, which are loaded from MD trajectories. Coordinates are stored in nm as in Gromacs, not in Angstroms!

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

• include/pteros/core/system.h
• src/core/system.cpp