class SamplingProtocol
- SamplingProtocol
- Reference
- Object
Overview
Define colvar bounds, windows and time for the collective variables.
Included Modules
- YAML::Serializable
Defined in:
moltiverse/protocols.crConstructors
- .from_file(path : String | Path) : self
- .new(colvars : Array(Colvar::Windowed), simulation_time : Float64, fullsamples : Int32, metadynamics : Bool, hillweight : Float64, hillwidth : Float64, newhillfrequency : Int32, n_variants : Int32, output_frequency : Int = 500)
- .new(ctx : YAML::ParseContext, node : YAML::Nodes::Node)
- .new(name : String) : self
Instance Method Summary
- #colvars : Array(Colvar::Windowed)
- #create_variants(mol_ref : String, samples : Int = 500) : Array(Chem::Structure)
- #describe
- #execute(lig : Ligand, cpus : Int = System.cpu_count)
- #fullsamples : Int32
- #hillweight : Float64
- #hillwidth : Float64
- #metadynamics : Bool
- #n_variants : Int32
- #newhillfrequency : Int32
- #output_frequency : Int32
- #output_frequency=(output_frequency : Int32)
- #simulation_time : Float64
Constructor Detail
def self.new(colvars : Array(Colvar::Windowed), simulation_time : Float64, fullsamples : Int32, metadynamics : Bool, hillweight : Float64, hillwidth : Float64, newhillfrequency : Int32, n_variants : Int32, output_frequency : Int = 500)
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