README.md

Fortran binding for the chemfiles library

This repository contains the fortran 2003 binding to the chemfiles library. The documentation contains the installation instructions.

Usage example

Here is a simple example of how the usage feels in Fortran:

program example
    use chemfiles
    use iso_fortran_env, only: int64, real64

    implicit none
    type(chfl_trajectory) :: trajectory
    type(chfl_frame) :: frame
    integer(int64) :: natoms
    real(real64), dimension(:, :), pointer :: positions
    integer :: status

    call trajectory%open("filename.xyz", "r", status=status)
    if (status /= 0) stop "Error while opening file"
    call frame%init()

    call trajectory%read(frame, status=status)
    if (status /= 0) stop "Error while reading file"

    call frame%atoms_count(natoms)
    write(*, *) "There are ", natoms, "atoms in the frame"

    call frame%positions(positions, natoms)
    ! Do awesome things with the positions here !

    call frame%free()
    call trajectory%close()
end program

You can find more examples in the examples directory.

Bug reports, feature requests

Please report any bug you find and any feature you may want as a github issue.