struct Chem::AtomView

• Chem::AtomView
• Struct
• Value
• Object

Overview

Gather, check and annotate types registering a format

Included Modules

• Array::Wrapper(Chem::Atom)

Defined in:

Instance Method Summary

• #bonds : Array(Bond)
• #chains : ChainView
• #each_fragment(& : self -> ) : Nil
• #fragments : Array(self)
• #pos : Spatial::Positions3Proxy
• #pos=(pos : Enumerable(Spatial::Vec3)) : Enumerable(Spatial::Vec3)

  Sets the atom coordinates.

• #residues : ResidueView
• #to_gen(io : IO, fractional : Bool = false) : Nil
• #to_gen(fractional : Bool = false) : String
• #to_gen(path : Path | String, fractional : Bool = false) : Nil
• #to_mol(io : IO, variant : Mol::Variant = :v2000) : Nil
• #to_mol(variant : Mol::Variant = :v2000) : String
• #to_mol(path : Path | String, variant : Mol::Variant = :v2000) : Nil
• #to_mol2(io : IO) : Nil
• #to_mol2(path : Path | String) : Nil
• #to_mol2 : String
• #to_pdb(io : IO, conect conect_options : PDB::ConectOptions = PDB::ConectOptions.flags(Het, Disulfide), renumber : Bool = true, ter_on_fragment : Bool = false, include_header : Bool = true, include_end : Bool = true) : Nil
• #to_pdb(conect conect_options : PDB::ConectOptions = PDB::ConectOptions.flags(Het, Disulfide), renumber : Bool = true, ter_on_fragment : Bool = false, include_header : Bool = true, include_end : Bool = true) : String
• #to_pdb(path : Path | String, conect conect_options : PDB::ConectOptions = PDB::ConectOptions.flags(Het, Disulfide), renumber : Bool = true, ter_on_fragment : Bool = false, include_header : Bool = true, include_end : Bool = true) : Nil
• #to_xyz(io : IO, extended : Bool = false, fields : Array(String) = [] of String) : Nil
• #to_xyz(extended : Bool = false, fields : Array(String) = [] of String) : String
• #to_xyz(path : Path | String, extended : Bool = false, fields : Array(String) = [] of String) : Nil
• #write(output : IO | Path | String, format : Chem::Gen.class) : Nil
• #write(output : IO | Path | String, format : Chem::Mol.class) : Nil
• #write(output : IO | Path | String, format : Chem::Mol2.class) : Nil
• #write(output : IO | Path | String, format : Chem::PDB.class) : Nil
• #write(output : IO | Path | String, format : Chem::XYZ.class) : Nil
• #write(output : IO | Path | String, format) : Nil

  FIXME Make it compile time error.

• #write(path : IO | Path | String) : Nil

Instance Method Detail