Modern Fortran library for analyzing DCD trajectories
Data Types | Modules | Functions/Subroutines
trajectory.f90 File Reference

Data Types

type  dcdfort_trajectory::trajectory
 Trajectory class. More...


module  dcdfort_trajectory
 Module that contains Trajectory type.


subroutine dcdfort_trajectory::trajectory_open (this, filename_in, ndxfile)
 Trajectory class method which opens DCD file and optionally index file. More...
integer function dcdfort_trajectory::trajectory_get_natoms (this, group)
 Trajectory class method which gets the number of atoms in the system or an index group. More...
integer function dcdfort_trajectory::trajectory_skip_next (this, F)
 Trajectory class method which skips a specified number of frames. More...
integer function dcdfort_trajectory::trajectory_read_next (this, F, ndxgrp)
 Trajectory class method which reads a specified number of frames into memory after using the open() method. More...
real function, dimension(3) dcdfort_trajectory::trajectory_get_xyz (this, frame, atom, group)
 Trajectory class method which returns the coordinates of a particle. More...
subroutine dcdfort_trajectory::trajectory_read (this, dcdfile, ndxfile, ndxgrp)
 Trajectory class method which opens, reads, and closes a trajectory file. More...
real(8) function, dimension(6) dcdfort_trajectory::trajectory_get_box (this, frame)
 Trajectory class method which returns the box from a simulation frame. More...
subroutine dcdfort_trajectory::trajectory_close (this)
 Trajectory class method which closes a DCD file which was opened with open() More...

Detailed Description

James W. Barnett, Columbia University