new_rmsd_filter Interface

public interface new_rmsd_filter

Overloaded constructor for RMSD filters

Contents

Module Procedures

new_rmsd_filter_all new_rmsd_filter_one new_rmsd_filter_tbl

Module Procedures

private subroutine new_rmsd_filter_all(self, table, error)

Create a list of RMSD filters from a TOML data structure

Arguments

Type	Intent	Optional	Attributes		Name
type(rmsd_filter_type),	intent(out),		allocatable	::	self(:)	List of new species filters
type(toml_table),	intent(inout)			::	table	TOML data structure
type(error_type),	intent(out),		allocatable	::	error	Error handling

private subroutine new_rmsd_filter_one(self, name, num, sym, allow, pdb)

Create a new RMSD filter from parts

Arguments

Type	Intent	Optional	Attributes		Name
type(rmsd_filter_type),	intent(out)			::	self	Instance of species filter
character(len=*),	intent(in)			::	name	Name of the filter
integer,	intent(in)			::	num(:)	Atomic number
character,	intent(in)			::	sym(:)	Element symbols
logical,	intent(in)			::	allow	Whether the filter contains an allow or a deny list
logical,	intent(in)			::	pdb	Filter is specific for PDB identifiers

private subroutine new_rmsd_filter_tbl(self, table, error)

Create a new RMSD filter from a TOML data structure

Arguments

Type	Intent	Optional	Attributes		Name
type(rmsd_filter_type),	intent(out)			::	self	Instance of species filter
type(toml_table),	intent(inout)			::	table	TOML data structure
type(error_type),	intent(out),		allocatable	::	error	Error handling