mctc_io_filetype Module

File type support

This module provides file type identification for molecular structure files. Use get_filetype to determine the format from a filename, or use the filetype enumerator directly when the format is known.

Variables

Type	Visibility	Attributes		Name		Initial
type(enum_filetype),	public,	parameter	::	filetype	=	enum_filetype()	File type enumerator Enumerator Format Description filetype%xyz xyz Xmol/xyz format filetype%tmol Turbomole Turbomole coord format filetype%molfile MOL MDL Molfile V2000/V3000 filetype%sdf SDF Structure Data File filetype%vasp VASP POSCAR/CONTCAR format filetype%pdb PDB Protein Data Bank format filetype%gen gen DFTB+ genFormat filetype%gaussian Gaussian External program format filetype%qcschema QCSchema MolSSI QCSchema JSON filetype%cjson Chemical JSON Avogadro Chemical JSON filetype%pymatgen Pymatgen Pymatgen JSON format filetype%aims FHI-aims geometry.in format filetype%qchem Q-Chem Molecule block format

Functions

public elemental function get_filetype(file) result(ftype)

Arguments

Type	Intent	Optional	Attributes		Name
character(len=*),	intent(in)			::	file	Name of the file

Return Value integer

File type from extension