Class: AimsProject::GeometryFile

Inherits:
Object
  • Object
show all
Includes:
Aims, Observable
Defined in:
lib/aims_project/geometry_file.rb

Overview

The geometry model utilized by this application

Instance Attribute Summary collapse

Class Method Summary collapse

Instance Method Summary collapse

Constructor Details

#initialize(input = nil, _binding = nil) ⇒ GeometryFile

Parse a geometry input Evaluate any embedded ruby using the given binding

Parameters:

  • input (defaults to: nil) —

    If input is a File, the file is read and evaluated with ERB If input is a String, the input is directly evaluated with ERB

  • _binding (defaults to: nil) —

    The binding to use when evaluating with EB



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# File 'lib/aims_project/geometry_file.rb', line 46

def initialize(input = nil, _binding=nil)
  
  if input.nil?
    @raw_input = ""
    @input_geometry = ""
    return
  end
  
  if input.respond_to? :read
    @file = input
    @raw_input = @file.read
  elsif input.is_a? String
    @raw_input = input
  elsif input.is_a? Aims::Geometry
    @aims_geometry = input
    @input_geometry = @aims_geometry.format_geometry_in
    @raw_input = @input_geometry
  end
  
  begin
    # Attempt to evaluate the raw input, but don't require it.
    @binding = _binding
    evaluate(@binding)
  rescue
  end
end

Dynamic Method Handling

This class handles dynamic methods through the method_missing method

#method_missing(symbol, *args, &block) ⇒ Object

Delegate calls to the Aims::Geometry object if it exists.



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# File 'lib/aims_project/geometry_file.rb', line 98

def method_missing(symbol, *args, &block)
  if @aims_geometry.nil?
    raise GeometryEvaluationException.new
  else
    @aims_geometry.send(symbol, *args, &block)
  end
end

Instance Attribute Details

#aims_geometry ⇒ Object (readonly)

The Aims::Geometry object



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# File 'lib/aims_project/geometry_file.rb', line 33

def aims_geometry
  @aims_geometry
end

#file ⇒ Object (readonly)

The filename of the geometry file



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# File 'lib/aims_project/geometry_file.rb', line 30

def file
  @file
end

#input_geometry ⇒ Object (readonly)

The string representation of the parsed input geometry



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# File 'lib/aims_project/geometry_file.rb', line 36

def input_geometry
  @input_geometry
end

#raw_input ⇒ Object

The raw unevaluated input.



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# File 'lib/aims_project/geometry_file.rb', line 39

def raw_input
  @raw_input
end

Class Method Details

.eval_geometry(str, _binding = nil) ⇒ Object

Read and parse a geometry file. Use the given binding to evaluate any embedded ruby



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# File 'lib/aims_project/geometry_file.rb', line 16

def GeometryFile.eval_geometry(str, _binding=nil)

  b = if _binding
    _binding
  else
    binding()
  end

  erb = ERB.new(str)
  erb.result(b)

end

Instance Method Details

#evaluate(_binding = nil) ⇒ Object

Evaluate the raw input and return a geometry String formatted in the Aims geometry.in format



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# File 'lib/aims_project/geometry_file.rb', line 82

def evaluate(_binding=nil)
  if _binding
    @binding = _binding
  end
  
  @input_geometry = GeometryFile.eval_geometry(@raw_input, @binding)
  @aims_geometry = GeometryParser.parse_string(@input_geometry) 
  
  changed
  notify_observers
  
  @aims_geometry
end

#is_valid? ⇒ Boolean

Check the consistency between the raw, the evaluated and the object-space geometries

Returns:

  • (Boolean) 


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# File 'lib/aims_project/geometry_file.rb', line 107

def is_valid?
  begin
    validate
    return true
  rescue Exception => e
    return false
  end
end

#save ⇒ Object

Save this geometry raises an InvalidFilenameException unless @file is not nil

Returns:

  • self



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# File 'lib/aims_project/geometry_file.rb', line 154

def save
  save_as(@file)
end

#save_as(file) ⇒ Object

Save the raw input to file if it passes validation raises an InvalidFilenameException unless @file is not nil raises a GeometryValidationException if it fails to pass Validation

Returns:

  • A new GeometryFile object representing the geometry in the newly created file or this GeometryFile object if file = nil



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# File 'lib/aims_project/geometry_file.rb', line 163

def save_as(file)

    if file.nil?
      raise InvalidFilenameException(nil) unless @file
      file = @file
    end
    
    # validate
    
    File.open(file, 'w') {|f|
      f.write @raw_input
    }
    
    return self
    
end

#validate ⇒ Object

Check the consistency of all internal data models

Returns:

  • true, otherwise raises a GeoemtryValidationException



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# File 'lib/aims_project/geometry_file.rb', line 118

def validate
    # The raw input evaluated must match the input_geometry
    erb = ERB.new(@raw_input)
    res = erb.result(@binding)
    unless  res == @input_geometry
      raise GeometryValidationException.new("raw input doesn't match evaluated input")
    end
  
    # Also need to somehow validate against the Aims::Geometry
    g = GeometryParser.parse_string(res)
    unless g.atoms.size == @aims_geometry.atoms.size
      raise GeometryValidationException("input geometry atom count doesn't match aims_geometry")
    end
    
    unless g.lattice_vectors.size == @aims_geometry.lattice_vectors.size
      raise GeometryValidationException("input geometry lattice vector count doesn't match aims_geometry")
    end
  
    g.atoms.each{|a| 
      unless @aims_geometry.atoms.member?(a)
        raise GeometryValidationException("atom mismatch")
      end
    }
    
    g.lattice_vectors.each{|v| 
      unless @aims_geometry.lattice_vectors.member?(v)
        raise GeometryValidationException("lattice vector mismatch")
      end
    }

    return true
end