Python Parameters.filter_bond23示例

示例#1

文件： distributionic.py 项目： 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

示例#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

示例#3

文件： test_molecular.py 项目： 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)

示例#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)