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(kind=int32)	nframes
	number of trajectory frames (snapshots) in trajectory file

integer(kind=int32)	frames_read
	number of trajectory frames (snapshots) actually read into Trajectory object

integer(kind=int32)	istart
	timestep of first frame in trajectory file

integer(kind=int32)	iend
	timestep of last frame in trajectory file

integer(kind=int32)	nevery
	frequency trajectory was saved (in time steps)

real(kind=real32)	timestep
	simulation time step

Detailed Description

Trajectory class.

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

Public Member Functions