Beispiel #1
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  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 )
Beispiel #2
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    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)
Beispiel #3
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  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 )
Beispiel #4
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    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)