Exemplo n.º 1
0
  def test_asa_calculation_simple_hash(self):

    result = asa.calculate(
      atoms = ATOMS,
      indexer_selector = asa.get_hash_indexer_for,
      calculation = asa.simple_surface_calculation,
      )
    self.asa_result_check( result = result )
Exemplo n.º 2
0
    def test_asa_calculation_simple_hash(self):

        result = asa.calculate(
            atoms=ATOMS,
            indexer_selector=asa.get_hash_indexer_for,
            calculation=asa.simple_surface_calculation,
        )
        self.asa_result_check(result=result)
Exemplo n.º 3
0
  def test_asa_calculation_aa_hash(self):

    result = asa.calculate(
      atoms = ATOMS,
      indexer_selector = asa.get_hash_indexer_for,
      calculation = asa.altloc_averaged_calculation,
      )
    self.asa_result_check( result = result )
Exemplo n.º 4
0
    def test_asa_calculation_aa_hash(self):

        result = asa.calculate(
            atoms=ATOMS,
            indexer_selector=asa.get_hash_indexer_for,
            calculation=asa.altloc_averaged_calculation,
        )
        self.asa_result_check(result=result)