def _createPlatoFilesOneStrainPattern(
targFolder: "str, folder path", strainedStructs: "list of ucell objs",
pattIdx: "int, idx for naming files", strainCoeffs: list,
optStrDict: "plato option dict, with all except geom fields defined"):
#1 create folder + sort out all the file paths
baseFileFmt = "calc_elastic_{}_{}.in"
pathlib.Path(targFolder).mkdir(parents=True, exist_ok=True)
basePath = os.path.abspath(os.path.join(targFolder, baseFileFmt))
#Create the files
outObjs = list()
for currStrain, currStruct in it.zip_longest(strainCoeffs,
strainedStructs):
currDict = copy.deepcopy(
optStrDict
) #V.likely overkill, since i only mod geom-fields which should be absent anyway
geomSection = platoInp.getPlatoGeomDictFromUnitCell(currStruct)
currDict.update(geomSection)
strainStr = "{:.4f}".format(currStrain).replace(".", "pt").replace(
"-", "m")
currPath = basePath.format(pattIdx, strainStr)
platoInp.writePlatoOutFileFromDict(currPath, currDict)
outObjs.append(ElasticCalcObj(currStrain, pattIdx, currPath))
return outObjs
def _writeInterFile(self):
outPath = self._inpFilePathDict["inter"]
geomSection = modInp.getPlatoGeomDictFromUnitCell(
self._interstitStruct)
strDict = self._strOptDict
strDict.update(geomSection)
modInp.writePlatoOutFileFromDict(outPath, strDict)
def writeFile(self):
pathlib.Path(self.startFolder).mkdir(exist_ok=True, parents=True)
geomStrDict = platoInp.getPlatoGeomDictFromUnitCell(self.uCellGeom)
outStrDict = copy.deepcopy(
self.strDict
) #Probably overkill, since dict should ONLY contain strings
outStrDict.update(geomStrDict)
platoInp.writePlatoOutFileFromDict(self.inpPath, outStrDict)
def _writeFiles(self):
inpPaths = self._inpFilePaths
for inpPath, struct in it.zip_longest(inpPaths, self.structs):
geomSection = modInp.getPlatoGeomDictFromUnitCell(struct)
strDict = modInp.getStrDictFromOptDict(self.optDict,
self._platoComm)
strDict.update(geomSection)
modInp.writePlatoOutFileFromDict(inpPath, strDict)
def _writeFiles(self): pathDict = self._inpFilePathsDict for sKey in self.runOptsDicts.keys(): for idx,geom in enumerate(self.structDict[sKey]): currPath = pathDict[sKey][idx] currStrDict = modInp.getStrDictFromOptDict(self.runOptsDicts[sKey], self.platoCodeStr) geomSection = modInp.getPlatoGeomDictFromUnitCell(geom) currStrDict.update(geomSection) modInp.writePlatoOutFileFromDict(currPath,currStrDict)
def _writeInpFiles(self):
strDictNoGeom = modInp.getStrDictFromOptDict(self.runOpts,
self.platoCodeStr)
structDicts = [
modInp.getPlatoGeomDictFromUnitCell(x) for x in self.structList
]
for fPath, struct in it.zip_longest(self.inpFilePaths, structDicts):
currOutDict = copy.deepcopy(strDictNoGeom)
currOutDict.update(struct)
modInp.writePlatoOutFileFromDict(fPath, currOutDict)
def getStrDictWithStruct(self, struct: "ucell obj"):
strDict = self.getStrDictFromOptDict(self.optDict)
geomDict = platoInp.getPlatoGeomDictFromUnitCell(struct)
strDict.update(geomDict)
return strDict
def testForGeomA(self):
actDict = tCode.getPlatoGeomDictFromUnitCell(self.testUCellA)
self.assertEqual(self.expDictA, actDict)