sdf_data Derived Type

type, public :: sdf_data

SDF atomic data.

We only support some entries, the rest is simply dropped. the format is: ddcccssshhhbbbvvvHHHrrriiimmmnnneee


Components

Type Visibility Attributes Name Initial
integer, public :: charge = 0

c field
integer, public :: hydrogens = 0

h field
integer, public :: isotope = 0

d field
integer, public :: valence = 0

v field

Source Code

   type :: sdf_data
      integer :: isotope = 0   !< d field
      integer :: charge = 0    !< c field
      integer :: hydrogens = 0 !< h field
      integer :: valence = 0   !< v field
   end type sdf_data