def runRosettaFixedBBSim(self): """ Get all the parameters from the PM and run a rosetta simulation. """ proteinChunk = self.win.assy.getSelectedProteinChunk() if not proteinChunk: msg = "You must select a single protein to run a Rosetta <i>Fixed Backbone</i> simulation." self.updateMessage(msg) return otherOptionsText = str(self.otherCommandLineOptions.toPlainText()) numSim = self.numSimSpinBox.value() argList = [numSim, otherOptionsText, proteinChunk.name] from simulation.ROSETTA.rosetta_commandruns import rosettaSetup_CommandRun if argList[0] > 0: cmdrun = rosettaSetup_CommandRun(self.win, argList, "ROSETTA_FIXED_BACKBONE_SEQUENCE_DESIGN") cmdrun.run() return
def runRosettaBackrubSim(self): """ Get all the parameters from the PM and run a rosetta simulation """ proteinChunk = self.win.assy.getSelectedProteinChunk() if not proteinChunk: msg = "You must select a single protein to run a Rosetta <i>Backrub</i> simulation." self.updateMessage(msg) return otherOptionsText = str(self.otherCommandLineOptions.toPlainText()) numSim = self.numSimSpinBox.value() argList = [numSim, otherOptionsText, proteinChunk.name] backrubSpecificArgList = self.getBackrubSpecificArgumentList() from simulation.ROSETTA.rosetta_commandruns import rosettaSetup_CommandRun if argList[0] > 0: env.prefs[rosetta_backrub_enabled_prefs_key] = True cmdrun = rosettaSetup_CommandRun(self.win, argList, "BACKRUB_PROTEIN_SEQUENCE_DESIGN", backrubSpecificArgList) cmdrun.run() return
def runRosettaFixedBBSim(self): """ Get all the parameters from the PM and run a rosetta simulation. """ proteinChunk = self.win.assy.getSelectedProteinChunk() if not proteinChunk: msg = "You must select a single protein to run a Rosetta <i>Fixed Backbone</i> simulation." self.updateMessage(msg) return otherOptionsText = str(self.otherCommandLineOptions.toPlainText()) numSim = self.numSimSpinBox.value() argList = [numSim, otherOptionsText, proteinChunk.name] from simulation.ROSETTA.rosetta_commandruns import rosettaSetup_CommandRun if argList[0] > 0: cmdrun = rosettaSetup_CommandRun( self.win, argList, "ROSETTA_FIXED_BACKBONE_SEQUENCE_DESIGN") cmdrun.run() return
def runRosettaBackrubSim(self): """ Get all the parameters from the PM and run a rosetta simulation """ proteinChunk = self.win.assy.getSelectedProteinChunk() if not proteinChunk: msg = "You must select a single protein to run a Rosetta <i>Backrub</i> simulation." self.updateMessage(msg) return otherOptionsText = str(self.otherCommandLineOptions.toPlainText()) numSim = self.numSimSpinBox.value() argList = [numSim, otherOptionsText, proteinChunk.name] backrubSpecificArgList = self.getBackrubSpecificArgumentList() from simulation.ROSETTA.rosetta_commandruns import rosettaSetup_CommandRun if argList[0] > 0: env.prefs[rosetta_backrub_enabled_prefs_key] = True cmdrun = rosettaSetup_CommandRun( self.win, argList, "BACKRUB_PROTEIN_SEQUENCE_DESIGN", backrubSpecificArgList) cmdrun.run() return
def activateRosettaScore_Command(self, isChecked): """ Score the current protein sequence """ proteinChunk = self.win.assy.getSelectedProteinChunk() if not proteinChunk: msg = "You must select a single protein to run a Rosetta <i>Score</i> calculation." self.updateMessage(msg) return otherOptionsText = "" numSim = 1 argList = [numSim, otherOptionsText, proteinChunk.name] from simulation.ROSETTA.rosetta_commandruns import rosettaSetup_CommandRun if argList[0] > 0: cmdrun = rosettaSetup_CommandRun(self.win, argList, "ROSETTA_SCORE") cmdrun.run() for action in self.subControlActionGroupForSimulateProtein.actions(): if action is not self.rosetta_score_Action and action.isChecked(): action.setChecked(False) return