mctc_io_structure_info Module

Uses

- mctc_env_accuracy

Interfaces

public interface resize

private subroutine resize_pdb_data(var, n)

Arguments

Type	Intent	Optional	Attributes		Name
type(pdb_data),	intent(inout),		allocatable	::	var(:)
integer,	intent(in),	optional		::	n

Derived Types

type, public :: pdb_data

Atomic pdb data type.

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	=	' '

type, public :: sdf_data

SDF atomic data.

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

type, public :: structure_info

structure input info

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