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
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
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