Python Parameters.filter_bond23 Exemples

Exemple #1

Fichier : distributionic.py Projet : molmod/zeobuilder

 def default_parameters(cls):
     result = Parameters()
     result.filter_atom1 = Expression()
     result.filter_bond12 = Expression()
     result.filter_atom2 = Expression()
     result.filter_bond23 = Expression()
     result.filter_atom3 = Expression()
     return result

Exemple #2

 def default_parameters(cls):
     result = Parameters()
     result.filter_atom1 = Expression()
     result.filter_bond12 = Expression()
     result.filter_atom2 = Expression()
     result.filter_bond23 = Expression()
     result.filter_atom3 = Expression()
     return result

Exemple #3

Fichier : test_molecular.py Projet : molmod/zeobuilder

    def fn():
        context.application.model.file_open("test/input/precursor.zml")
        context.application.main.select_nodes([context.application.model.universe])

        parameters = Parameters()
        parameters.filter_atom1 = Expression()
        parameters.filter_bond12 = Expression()
        parameters.filter_atom2 = Expression("atom.number==8")
        parameters.filter_bond23 = Expression()
        parameters.filter_atom3 = Expression()

        DistributionBendingAngles = context.application.plugins.get_action("DistributionBendingAngles")
        assert DistributionBendingAngles.analyze_selection(parameters)
        DistributionBendingAngles(parameters)

Exemple #4

    def fn():
        context.application.model.file_open("test/input/precursor.zml")
        context.application.main.select_nodes(
            [context.application.model.universe])

        parameters = Parameters()
        parameters.filter_atom1 = Expression()
        parameters.filter_bond12 = Expression()
        parameters.filter_atom2 = Expression("atom.number==8")
        parameters.filter_bond23 = Expression()
        parameters.filter_atom3 = Expression()

        DistributionBendingAngles = context.application.plugins.get_action(
            "DistributionBendingAngles")
        assert DistributionBendingAngles.analyze_selection(parameters)
        DistributionBendingAngles(parameters)