from TexSoup import TexSoup,TexCmd from . import formats from .data import dataFileBase,DataType, method, state, exSet from collections import defaultdict class dfbOptions(object): def __init__(self): self.defaultType=DataType.ABS self.format="line" self.suffix=None self.initialStates=defaultdict(lambda : state(1,1,"A_1")) self.isDouble=False self.defaultBasis="aug-cc-pVTZ" self.geometries = defaultdict(lambda :method("CC3","aug-cc-pVTZ")) self.set = '' self.excludeColumns=set() @staticmethod def readFromEnv(lateEnv): dfb_Opt=dfbOptions() dfbDefaultTypeNode=lateEnv.defaultType if dfbDefaultTypeNode!=None: dfbDefaultType=dfbDefaultTypeNode.expr if type(dfbDefaultType) is TexCmd: dfb_Opt.defaultType=DataType[dfbDefaultType.args[0].value.upper()] dfbFormatNode=lateEnv.format if dfbFormatNode!=None: dfbFormat=dfbFormatNode.expr if type(dfbFormat) is TexCmd: dfb_Opt.format=dfbFormat.args[0].value dfbSuffixNode=lateEnv.suffix if dfbSuffixNode!=None: dfbSuffix=dfbSuffixNode.expr if type(dfbSuffix) is TexCmd: dfb_Opt.suffix=dfbSuffix.args[0].value dfbInitialStateNodes=list(lateEnv.find_all("initialState")) for node in dfbInitialStateNodes: initialState=node.expr if type(initialState) is TexCmd: vRArgs=[arg.value for arg in initialState.args if arg.type=="required"] vOArgs=[arg.value for arg in initialState.args if arg.type=="optional"] if len(vOArgs)==0: defaultgeometry=state.fromString("1 "+vRArgs[0]) dfb_Opt.initialStates.default_factory=lambda : defaultgeometry else: mystate=state.fromString("1 "+vRArgs[0]) dfb_Opt.initialStates[vOArgs[0]]=mystate dfbIsDouble=lateEnv.isDouble if dfbIsDouble!=None: dfbIsDouble=dfbIsDouble.expr if type(dfbIsDouble) is TexCmd: if len(dfbIsDouble.args)==0: dfb_Opt.isDouble = True elif len(dfbIsDouble.args)==1 and dfbIsDouble.args[0].type=="optional": isDoubleStr=dfbIsDouble.args[0].value if isDoubleStr == "true": dfb_Opt.isDouble = True elif isDoubleStr == "false": isDouble = False else: raise ValueError("\isDouble must be 'true' or 'false'.") else: raise ValueError("Arguments error on '\isDouble'. Only one optional argument is supported.") dfbDefaultBasisNode=lateEnv.defaultBasis if dfbDefaultBasisNode!=None: dfbDefaultBasis=dfbDefaultBasisNode.expr if type(dfbDefaultBasis) is TexCmd: dfb_Opt.defaultBasis=dfbDefaultBasis.args[0].value dfbgeometryNodes=list(lateEnv.find_all("geometry")) for node in dfbgeometryNodes: geometry=node.expr if type(geometry) is TexCmd: vRArgs=[arg.value for arg in geometry.args if arg.type=="required"] vOArgs=[arg.value for arg in geometry.args if arg.type=="optional"] if len(vOArgs)==0: defaultgeometry=method(vRArgs[0],vRArgs[1]) dfb_Opt.geometries.default_factory=lambda : defaultgeometry else: mygeometry=method(vRArgs[0],vRArgs[1]) dfb_Opt.geometries[vOArgs[0]]=mygeometry dfbSetNode=lateEnv.set if dfbSetNode!=None: dfbSet=dfbSetNode.expr if type(dfbSet) is TexCmd: setname=dfbSet.args[0].value index=dfbSet.args[1].value dfb_Opt.set=exSet(setname,index=int(index)) else: dfbStrSetNode=lateEnv.strSet if dfbStrSetNode!=None: dfbStrSet=dfbStrSetNode.expr if type(dfbStrSet) is TexCmd: dfb_Opt.set=setname=dfbStrSet.args[0].value dfbexcludeColumnsNodes=list(lateEnv.find_all("excludecolumns")) for node in dfbexcludeColumnsNodes: excludeColumns=node.expr if type(excludeColumns) is TexCmd: commas_string=excludeColumns.args[0].value ints=[int(x.strip()) for x in commas_string.split(",")] dfb_Opt.excludeColumns.update(ints) return dfb_Opt