Exemplo n.º 1
0
    def get_sim_data(self):
        """
        Return the set of parameters and data needed to run the Nano-Hive simulation.
        """
        sp = NanoHive_SimParameters()

        sp.desc = self.description_textedit.toPlainText()
        sp.iterations = self.nframes_spinbox.value() # Iterations = Frames
        sp.spf = self.stepsper_spinbox.value() * 1e-17 # Steps per Frame
        sp.temp = self.temp_spinbox.value() # Temp in Kelvin
        sp.esp_image = self.esp_image

        return sp
Exemplo n.º 2
0
    def get_sim_parms(self):
        sim_parms = NanoHive_SimParameters()

        sim_parms.desc = 'ESP Calculation from MT Context Menu for ' + self.name
        sim_parms.iterations = 1
        sim_parms.spf = 1e-17  # Steps per Frame
        sim_parms.temp = 300  # Room temp

        # Get updated multiplicity from this ESP image jig bbox
        atomList = self.findObjsInside()
        self.multiplicity = getMultiplicity(atomList)

        sim_parms.esp_image = self

        return sim_parms
Exemplo n.º 3
0
    def get_sim_parms(self):
        sim_parms = NanoHive_SimParameters()

        sim_parms.desc = 'ESP Calculation from MT Context Menu for ' + self.name
        sim_parms.iterations = 1
        sim_parms.spf = 1e-17 # Steps per Frame
        sim_parms.temp = 300 # Room temp

        # Get updated multiplicity from this ESP image jig bbox
        atomList = self.findObjsInside()
        self.multiplicity = getMultiplicity(atomList)        

        sim_parms.esp_image = self

        return sim_parms