Trajectory class. More...

Public Member Functions
procedure	open => trajectory_open
	Trajectory class method which opens DCD file and optionally index file.

procedure	read_next => trajectory_read_next
	Trajectory class method which reads a specified number of frames into memory after using the open() method.

procedure	skip_next => trajectory_skip_next
	Trajectory class method which skips a specified number of frames.

procedure	close => trajectory_close
	Trajectory class method which closes a DCD file which was opened with open()

procedure	read => trajectory_read
	Trajectory class method which opens, reads, and closes a trajectory file.

procedure	x => trajectory_get_xyz
	Trajectory class method which returns the coordinates of a particle.

procedure	box => trajectory_get_box
	Trajectory class method which returns the box from a simulation frame.

procedure	natoms => trajectory_get_natoms
	Trajectory class method which gets the number of atoms in the system or an index group.

Public Attributes
integer	nframes
	number of trajectory frames (snapshots) in Trajectory object

integer	istart
	timestep of first frame in trajectory file

integer	iend
	timestep of last frame in trajectory file

integer	nevery
	frequency trajectory was saved (in time steps)

real	timestep
	simulation time step

Detailed Description

Trajectory class.

The documentation for this type was generated from the following file:

Public Member Functions