def postProcess(self, _edObject=None): EDPluginExecProcessScript.postProcess(self) EDVerbose.DEBUG("EDPluginExecDamminv0_1.postProcess") # Create some output data pathLogFile = XSDataString( os.path.join(self.getWorkingDirectory(), "dammin.log")) pathFitFile = XSDataString( os.path.join(self.getWorkingDirectory(), "dammin.fit")) pathMoleculeFile = XSDataString( os.path.join(self.getWorkingDirectory(), "dammin-1.pdb")) pathSolventFile = XSDataString( os.path.join(self.getWorkingDirectory(), "dammin-0.pdb")) xsLogFile = XSDataFile(pathLogFile) xsFitFile = XSDataFile(pathFitFile) xsMoleculeFile = XSDataFile(pathMoleculeFile) xsSolventFile = XSDataFile(pathSolventFile) xsDataResult = XSDataResultDammin() if os.path.exists(pathLogFile.getValue()): xsDataResult.setLogFile(xsLogFile) if os.path.exists(pathFitFile.getValue()): xsDataResult.setFitFile(xsFitFile) if os.path.exists(pathMoleculeFile.getValue()): xsDataResult.setPdbMoleculeFile(xsMoleculeFile) if os.path.exists(pathSolventFile.getValue()): xsDataResult.setPdbSolventFile(xsSolventFile) xsDataResult.setChiSqrt(self.returnDamminChiSqrt()) xsDataResult.setRfactor(self.returnDamminRFactor()) self.setDataOutput(xsDataResult)
def postProcess(self, _edObject=None): EDPluginExecProcessScript.postProcess(self) EDVerbose.DEBUG("EDPluginExecDammifv0_1.postProcess") # Create some output data pathLogFile = XSDataString(os.path.join(self.getWorkingDirectory(), "dammif.log")) pathFitFile = XSDataString(os.path.join(self.getWorkingDirectory(), "dammif.fit")) pathMoleculeFile = XSDataString(os.path.join(self.getWorkingDirectory(), "dammif-1.pdb")) pathSolventFile = XSDataString(os.path.join(self.getWorkingDirectory(), "dammif-0.pdb")) xsLogFile = XSDataFile(pathLogFile) xsFitFile = XSDataFile(pathFitFile) xsMoleculeFile = XSDataFile(pathMoleculeFile) xsSolventFile = XSDataFile(pathSolventFile) xsDataResult = XSDataResultDammif() if os.path.exists(pathLogFile.getValue()): xsDataResult.setLogFile(xsLogFile) if os.path.exists(pathFitFile.getValue()): xsDataResult.setFitFile(xsFitFile) if os.path.exists(pathMoleculeFile.getValue()): xsDataResult.setPdbMoleculeFile(xsMoleculeFile) if os.path.exists(pathSolventFile.getValue()): xsDataResult.setPdbSolventFile(xsSolventFile) xsDataResult.setChiSqrt(self.returnDammifChiSqrt()) xsDataResult.setRfactor(self.returnDammifRFactor()) self.setDataOutput(xsDataResult)
def outputDamaverPdbFiles(self): pathDamaverFile = XSDataString(os.path.join(self.getWorkingDirectory(), "damaver.pdb")) xsDamaverFile = XSDataFile(pathDamaverFile) if os.path.exists(pathDamaverFile.getValue()): self.__xsDataResult.setDamaverPdbFile(xsDamaverFile) if self.__bAutomatic: pathDamfilterFile = XSDataString(os.path.join(self.getWorkingDirectory(), "damfilt.pdb")) pathDamstartFile = XSDataString(os.path.join(self.getWorkingDirectory(), "damstart.pdb")) xsDamfilterFile = XSDataFile(pathDamfilterFile) xsDamstartFile = XSDataFile(pathDamstartFile) if os.path.exists(pathDamfilterFile.getValue()): self.__xsDataResult.setDamfilterPdbFile(xsDamfilterFile) if os.path.exists(pathDamstartFile.getValue()): self.__xsDataResult.setDamstartPdbFile(xsDamstartFile)