struct Chem::Structure::Experiment
- Chem::Structure::Experiment
- Struct
- Value
- Object
Defined in:
chem/core/structure/experiment.crchem/register_format.cr
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::PDBfile format. - .new(title : String, method : Method, resolution : Float64 | Nil, pdb_accession : String, deposition_date : Time, doi : String | Nil)
-
.read(input : IO | Path | String, format : Chem::Format | String) : self
Returns the header encoded in the specified file using format.
-
.read(path : Path | String) : self
Returns the header encoded in the specified file.
Instance Method Summary
- #deposition_date : Time
- #doi : String | Nil
- #method : Method
- #pdb_accession : String
- #resolution : Float64 | Nil
- #title : String
Constructor Detail
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.
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.
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.