structure_info Derived Type

type, public :: structure_info

structure input info

contains informations from different input file formats


Components

Type Visibility Attributes Name Initial
logical, public :: angs_coord = .false.

Unit of the atomic coordinates should be in Angstrom if possible
logical, public :: angs_lattice = .false.

Unit of the lattice vectors should be in Angstrom if possible
logical, public :: cartesian = .true.

Periodic coordinates should use preferably cartesian coordinates
logical, public :: lattice = .true.

Lattice information should use preferably lattice vectors
logical, public :: missing_hydrogen = .false.

SDF hydrogen query present or PDB without hydrogen atoms found
real(kind=wp), public :: scale = 1.0_wp

Vasp coordinate scaling information
logical, public :: selective = .false.

Vasp selective dynamics keyword is present
logical, public :: two_dimensional = .false.

SDF 2D structure present

Source Code

   type :: structure_info

      !> Vasp coordinate scaling information
      real(wp) :: scale = 1.0_wp

      !> Vasp selective dynamics keyword is present
      logical :: selective = .false.

      !> SDF 2D structure present
      logical :: two_dimensional = .false.

      !> SDF hydrogen query present or PDB without hydrogen atoms found
      logical :: missing_hydrogen = .false.

      !> Periodic coordinates should use preferably cartesian coordinates
      logical :: cartesian = .true.

      !> Lattice information should use preferably lattice vectors
      logical :: lattice = .true.

      !> Unit of the lattice vectors should be in Angstrom if possible
      logical :: angs_lattice = .false.

      !> Unit of the atomic coordinates should be in Angstrom if possible
      logical :: angs_coord = .false.

   end type structure_info