class MM::ParameterSet
- MM::ParameterSet
- Reference
- Object
Defined in:
mm/param_set.crConstructors
Instance Method Summary
- #<<(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.
-
#[](bond : Chem::Bond) : BondType
Returns the bond parameter type associated with bond.
-
#[](dihedral : Chem::Dihedral) : DihedralType
Returns the dihedral parameter type associated with dihedral.
-
#[](improper : Chem::Improper) : ImproperType
Returns the improper parameter type associated with improper.
-
#[]?(angle : Chem::Angle) : AngleType | Nil
Returns the angle parameter type associated with angle if exists, else
nil. -
#[]?(bond : Chem::Bond) : BondType | Nil
Returns the bond parameter type associated with bond if exists, else
nil. -
#[]?(dihedral : Chem::Dihedral) : DihedralType | Nil
Returns the dihedral parameter type associated with dihedral if exists, else
nil. -
#[]?(improper : Chem::Improper) : ImproperType | Nil
Returns the improper parameter type associated with improper if exists, else
nil. - #angle?(typenames : Tuple(String, String, String)) : AngleType | Nil
- #angles : Array::View(AngleType)
- #atom?(name : String) : AtomType | Nil
- #atoms : Array::View(AtomType)
- #bond?(typenames : Tuple(String, String)) : BondType | Nil
- #bonds : Array::View(BondType)
- #detect_missing(top : Chem::Topology) : Array(C)
- #dihedral?(typenames : Tuple(String | Nil, String, String, String | Nil)) : DihedralType | Nil
- #dihedrals : Array::View(DihedralType)
- #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 : Array::View(ImproperType)
- #patch?(name : String) : Patch | Nil
- #patches : Array::View(Patch)
- #residue?(name : String) : ResidueType | Nil
- #residues : Array::View(ResidueType)
- #to_prm(output : IO | Path | String) : Nil
Constructor Detail
Instance Method Detail
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).
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).
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).
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).
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).
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).
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).
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).