예제 #1
0
    def check(selection=None, preserve=0):
        '''
DESCRIPTION

    "check" is unsupported command that may eventually have something
    to do with assigning forcefield parameters to a selection of
    atoms.
    
'''
        # This function relies on code that is not currently part of PyMOL/ChemPy
        # NOTE: the realtime module relies on code that is not yet part of PyMOL/ChemPy
        from chempy.tinker import realtime
        if selection is None:
            arg = cmd.get_names("objects")
            arg = arg[0:1]
            if arg:
                if len(arg):
                    selection = arg
        if selection is not None:
            selection = selector.process(selection)
            realtime.assign("(" + selection + ")", int(preserve))
            realtime.setup("(" + selection + ")")
예제 #2
0
    def check(selection=None, preserve=0):
        '''
DESCRIPTION

    "check" is unsupported command that may eventually have something
    to do with assigning forcefield parameters to a selection of
    atoms.
    
'''        
        # This function relies on code that is not currently part of PyMOL/ChemPy
        # NOTE: the realtime module relies on code that is not yet part of PyMOL/ChemPy
        from chempy.tinker import realtime
        if selection==None:
            arg = cmd.get_names("objects")
            arg = arg[0:1]
            if arg:
                if len(arg):
                    selection = arg
        if selection!=None:
            selection = selector.process(selection)
            realtime.assign("("+selection+")",int(preserve))
            realtime.setup("("+selection+")")