traj_create Subroutine

private subroutine traj_create(this, fn, na, frmcmp)

Creates a trajectory_t object with a new underlying file named fn. If fn already exists, it will be truncated. The file fn is opened for both reading and writing.

Arguments

Type IntentOptional AttributesName
class(trajectory_t), intent(out) :: this

trajectory_t instance.

character(len=*), intent(in) :: fn

Name of the underlying trajectory file.

integer, intent(in) :: na

Number of atoms

integer, intent(in), dimension(4):: frmcmp

Binary flags indicating whether that component is present in a frame. frmcmp(1): coordinates, frmcmp(2): velocities, frmcmp(3): forces, frmcmp(4): charges


Contents

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