pdb_data Derived Type

type, public :: pdb_data

Atomic pdb data type.

keeps information from PDB input that is currently not used by the caller program (like residues or chains) but is needed to write the PDB output eventually

ATOM   2461  HA3 GLY A 153     -10.977  -7.661   2.011  1.00  0.00           H
TER    2462      GLY A 153
a6----i5---xa4--aa3-xai4--axxxf8.3----f8.3----f8.3----f6.2--f6.2--xxxxxxa4--a2a2
HETATM 2463  CHA HEM A 154       9.596 -13.100  10.368  1.00  0.00           C

Components

Type Visibility Attributes Name Initial
character(len=1), public :: chains = ' '
integer, public :: charge = 0
character(len=1), public :: code = ' '
logical, public :: het = .false.
character(len=1), public :: loc = ' '
character(len=4), public :: name = ' '
character(len=3), public :: residue = ' '
integer, public :: residue_number = 0
character(len=4), public :: segid = ' '

Source Code

   type :: pdb_data
      logical :: het = .false.
      integer :: charge = 0
      integer :: residue_number = 0
      character(len=4) :: name = ' '
      character(len=1) :: loc = ' '
      character(len=3) :: residue = ' '
      character(len=1) :: chains = ' '
      character(len=1) :: code = ' '
      character(len=4) :: segid = ' '
   end type pdb_data