SamplingProtocol

create_from_properties(base_protocol : SamplingProtocol, properties : Hash(String, Int32 | Float64 | Bool)) : SamplingProtocol

from_file(path : String | Path) : self

new(colvars : Array(Colvar::Windowed), simulation_time : Float64, fullsamples : Int32, metadynamics : Bool, hillweight : Float64, hillwidth : Float64, newhillfrequency : Int32, structure_generator : String = "cdpkit", protonation_ph : Float64 = 7.0, name : String = "default", description : String = "", output_frequency : Int = 500)

new(ctx : YAML::ParseContext, node : YAML::Nodes::Node)

new(name : String, version : Int32 = 1) : self

new(*, __context_for_yaml_serializable ctx : YAML::ParseContext, __node_for_yaml_serializable node : YAML::Nodes::Node)

description=(description : String)

execute(lig : Ligand, cpus : Int = System.cpu_count)

loaded_from_file=(loaded_from_file : Bool)

name=(name : String)

output_frequency=(output_frequency : Int32)

protocol_type=(protocol_type : String)

protonation_ph=(protonation_ph : Float64)

smiles_conversion_timeout=(smiles_conversion_timeout : Int32)

structure_generator=(structure_generator : String)

user_selected=(user_selected : Bool)

version=(version : Int32)