rmsd_filter Module

  1. filter.f90
  2. rmsd_filter

Implementation of a filter type to store selection rules for molecular structure components based on atomic numbers and element symbols.


Uses

    • mctc_io_structure
    • mctc_io_symbols
    • mctc_env_error
    • rmsd_toml

Contents

Interfaces

Derived Types


Interfaces

public interface new_rmsd_filter

Overloaded constructor for RMSD filters

  • private subroutine new_rmsd_filter_all(self, table, error)

    Create a list of RMSD filters from a TOML data structure

    Arguments

    TypeIntentOptionalAttributesName
    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

    TypeIntentOptionalAttributesName
    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

    TypeIntentOptionalAttributesName
    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

Derived Types

type, public :: rmsd_filter_type

Filter to allow selecting of atoms from a molecular structure type

Type-Bound Procedures

procedure, public :: get_mask

Create mask from filter and structure