Modern Fortran library for analyzing DCD trajectories
Public Member Functions | Public Attributes | List of all members
dcdfort_trajectory::trajectory Type Reference

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: