struct
   Chem::Spatial::Positions3
  
  - Chem::Spatial::Positions3
- Struct
- Value
- Object
Overview
TODO  make compatible with Positions3Proxy
Included Modules
Defined in:
chem/register_format.crchem/spatial/positions3.cr
Constructors
- 
        .from_dcd(input : IO | Path | String) : self
        
          Returns the positions3 encoded in input using the Chem::DCDfile format.
- .new(pos : Slice(Vec3), cell : Parallelepiped | Nil = nil)
- 
        .read(input : IO | Path | String, format : Chem::Format | String) : self
        
          Returns the positions3 encoded in the specified file using format. 
- 
        .read(path : Path | String) : self
        
          Returns the positions3 encoded in the specified file. 
Instance Method Summary
- #cell : Parallelepiped | Nil
- #cell? : Parallelepiped | Nil | Nil
- #size(*args, **options)
- #size(*args, **options, &)
- 
        #to_dcd(title : String | Nil = nil) : String
        
          Returns a string representation of the positions3 using the Chem::DCDfile format.
- 
        #to_dcd(output : IO | Path | String, title : String | Nil = nil) : Nil
        
          Writes the positions3 to output using the Chem::DCDfile format.
- 
        #to_slice : Slice(Vec3)
        
          Returns a read-only slice of the positions. 
- #unsafe_fetch(*args, **options)
- #unsafe_fetch(*args, **options, &)
- 
        #write(output : IO | Path | String, format : Chem::Format | String) : Nil
        
          Writes the positions3 to output using format. 
- 
        #write(path : Path | String) : Nil
        
          Writes the positions3 to the specified file. 
Instance methods inherited from module Indexable(Chem::Spatial::Vec3)
  
  
    
      [](idxs : Tuple) : Tuple[](idxs : Enumerable(Int)) : Array(T)
[](*idxs : Int) : Tuple [], sentence(io : IO, separator : String = ", ", *, pair_separator : String = " and ", tail_separator : String = ", and ", & : T, IO -> ) : Nil
sentence(io : IO, separator : String = ", ", *, pair_separator : String = " and ", tail_separator : String = ", and ") : Nil
sentence(separator : String = ", ", *, pair_separator : String = " and ", tail_separator : String = ", and ", & : T -> ) : String
sentence(separator : String = ", ", *, pair_separator : String = " and ", tail_separator : String = ", and ") : String sentence
Instance methods inherited from module Enumerable(Chem::Spatial::Vec3)
  
  
    
      ===(atom : Chem::Atom) : Bool===(chain : Chem::Chain) : Bool
===(residue : Chem::Residue) : Bool ===, average(weights : Indexable(Number))
average(weights : Indexable(Number), & : T -> _) average, find(pattern, if_none default = nil) find, find!(pattern) find!, mean
mean(& : T -> _) mean
Constructor Detail
Returns the positions3 encoded in input using the
Chem::DCD file format. Arguments are forwarded to
Chem::DCD::Reader.open.
If input contains multiple entries, this method returns
the first one only. Use Array#from_dcd or
Chem::DCD::Reader#each to get multiple entries instead.
Returns the positions3 encoded in the specified file
using format. Raises ArgumentError if format has
required arguments or cannot read Chem::Spatial::Positions3.
If input contains multiple entries, this method returns
the first one only. Use Array.read or
Chem::FormatReader::MultiEntry#each (reader can be
obtained via Chem::Format.reader) to get multiple entries
instead.
The supported file formats are Chem::DCD. Use the
.from_* methods to customize how the object is decoded in
the corresponding file format if possible.
Returns the positions3 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.
If the file contains multiple entries, this method returns
the first one only. Use Array.read to get multiple entries
instead.
The supported file formats are the following:
- Chem::DCD(.dcd)
Use the .from_* methods to customize how the object is
decoded in the corresponding file format if possible.
Instance Method Detail
Returns a string representation of the positions3 using
the Chem::DCD file format. Arguments are forwarded to
Chem::DCD::Writer.open.
Writes the positions3 to output using the Chem::DCD
file format. Arguments are forwarded to Chem::DCD::Writer.open.
Writes the positions3 to output using format. Raises
ArgumentError if format has required arguments or cannot
write Chem::Spatial::Positions3.
The supported file formats are Chem::DCD. Use the
#to_* methods to customize how the object is written in the
corresponding file format if possible.
Writes the positions3 to 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::DCD(.dcd)
Use the #to_* methods to customize how the object is written
in the corresponding file format if possible.