class

MM::ParameterSet

Inherits Reference < Object

Constructors

from_charmm(*paths : Path | String) : self

Instance methods

<<(angle_t : AngleType) : self

<<(atom : AtomType) : self

<<(bond_t : BondType) : self

<<(dihedral_t : DihedralType) : self

<<(improper_t : ImproperType) : self

<<(patch : Patch) : self

<<(residue : ResidueType) : self

[](angle : Chem::Angle) : AngleType

Returns the angle parameter type associated with angle. Raises KeyError if the parameter does not exists.

It uses the typenames of the involved atoms as key to fetch the parameter type. Raises ArgumentError if any atom does not have a assigned type (nil).

[](bond : Chem::Bond) : BondType

Returns the bond parameter type associated with bond. Raises KeyError if the parameter does not exists.

It uses the typenames of the involved atoms as key to fetch the parameter type. Raises ArgumentError if any atom does not have a assigned type (nil).

[](dihedral : Chem::Dihedral) : DihedralType

Returns the dihedral parameter type associated with dihedral. Raises KeyError if the parameter does not exists.

It uses the typenames of the involved atoms as key to fetch the parameter type. Raises ArgumentError if any atom does not have a assigned type (nil).

[](improper : Chem::Improper) : ImproperType

Returns the improper parameter type associated with improper. Raises KeyError if the parameter does not exists.

It uses the typenames of the involved atoms as key to fetch the parameter type. Raises ArgumentError if any atom does not have a assigned type (nil).

[]?(angle : Chem::Angle) : AngleType | Nil

Returns the angle parameter type associated with angle if exists, else nil.

It uses the typenames of the involved atoms as key to fetch the parameter type. Raises ArgumentError if any atom does not have a assigned type (nil).

[]?(bond : Chem::Bond) : BondType | Nil

Returns the bond parameter type associated with bond if exists, else nil.

It uses the typenames of the involved atoms as key to fetch the parameter type. Raises ArgumentError if any atom does not have a assigned type (nil).

[]?(dihedral : Chem::Dihedral) : DihedralType | Nil

Returns the dihedral parameter type associated with dihedral if exists, else nil.

It uses the typenames of the involved atoms as key to fetch the parameter type. Raises ArgumentError if any atom does not have a assigned type (nil).

[]?(improper : Chem::Improper) : ImproperType | Nil

Returns the improper parameter type associated with improper if exists, else nil.

It uses the typenames of the involved atoms as key to fetch the parameter type. Raises ArgumentError if any atom does not have a assigned type (nil).

angle?(typenames : Tuple(String, String, String)) : AngleType | Nil

angles

atom?(name : String) : AtomType | Nil

atoms

bond?(typenames : Tuple(String, String)) : BondType | Nil

bonds

detect_missing(top : Chem::Topology) : Array(C)

dihedral?(typenames : Tuple(String | Nil, String, String, String | Nil)) : DihedralType | Nil

dihedrals

fuzzy_search(angle : Chem::Angle) : Array(AngleType)

fuzzy_search(bond : Chem::Bond) : Array(BondType)

fuzzy_search(dihedral : Chem::Dihedral) : Array(DihedralType)

fuzzy_search(improper : Chem::Improper) : Array(ImproperType)

improper?(typenames : Tuple(String, String | Nil, String | Nil, String)) : ImproperType | Nil

impropers

patch?(name : String) : Patch | Nil

patches

residue?(name : String) : ResidueType | Nil

residues

to_prm(output : IO | Path | String) : Nil

Nested types

MM::ParameterSet::C