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)
