franciscoadasme / mm Goto Github PK

module MM
  {% for type in %w(bond angle dihedral improper).map(&.id) %}
    {% return_type = type == "dihedral" ? Array::View(DihedralType) : "#{type.camelcase}Type".id %}
    def self.prompt_matching_param(
      params : ParameterSet,
      conn : Chem::{{type.camelcase}}
    ) : {{return_type}}?
      printf "Missing %s between %s [%s]\n",
        conn.class.name.split("::").last.underscore.split('_').first,
        conn.atoms.join(", "),
        conn.atoms.join('-', &.type),

      matching_params = params.fuzzy_search(conn)
      case matching_params.size
      when 0
        puts "No matching paramater found"
        prompt_exit
      when 1
        param = matching_params[0]
        param = param[0] unless param.is_a?(MM::ParameterType)
        puts "Found match #{param.typenames.join('-')}"
        matching_params[0]
      else
        prompt_match(matching_params)
      end
      #puts
    end
  {% end %}
end

conns = params.detect_missing(topology)
conns.each do |conn|
  if params = MM.prompt_matching_param(params, conn)
    params << param.copy_with(typenames: conn.atoms.map(&.type.not_nil!))
  end
end

conns = params.detect_missing(topology)
conns.each do |conn|
  case {param = MM.prompt_matching_param(params, conn), conn}
  when {MM::BondType, Chem::Bond}
    params << param.copy_with(typenames: conn.atoms.map(&.type.not_nil!))
  when {MM::AngleType, Chem::Angle}
    params << param.copy_with(typenames: conn.atoms.map(&.type.not_nil!))
  when {Enumerable(MM::DihedralType), Chem::Dihedral}
    params << param.map(&.copy_with(typenames: conn.atoms.map(&.type.not_nil!)))
  when {MM::ImproperType, Chem::Improper}
    params << param.copy_with(typenames: conn.atoms.map(&.type.not_nil!))
  end
end