struct

Chem::Structure::Experiment

Inherits Struct / Value / Object

Constructors

from_pdb(input : IO | Path | String, alt_loc : Char | Nil = nil, chains : Enumerable(Char) | String | Nil = nil, guess_bonds : Bool = false, het : Bool = true) : self

Returns the header encoded in input using the Chem::PDB file format. Arguments are forwarded to Chem::PDB::Reader.open.

If input contains multiple entries, this method returns the first one only. Use Array#from_pdb or Chem::PDB::Reader#each to get multiple entries instead.

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new(title : String, method : Method, resolution : Float64 | Nil, pdb_accession : String, deposition_date : Time, doi : String | Nil)
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read(input : IO | Path | String, format : Chem::Format | String) : self

Returns the header encoded in the specified file using format. Raises ArgumentError if format has required arguments or cannot read Chem::Structure::Experiment.

The supported file formats are Chem::PDB. Use the .from_* methods to customize how the object is decoded in the corresponding file format if possible.

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read(path : Path | String) : self

Returns the header encoded in the specified file. The file format is chosen based on the filename (see Chem::Format#from_filename). Raises ArgumentError if the file format cannot be determined.

The supported file formats are the following:

  • Chem::PDB (.ent, .pdb)

Use the .from_* methods to customize how the object is decoded in the corresponding file format if possible.

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Instance methods

deposition_date
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method
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pdb_accession
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resolution
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title
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Nested types