diff --git a/docs/examples/exoticcolumn.tex b/docs/examples/exoticcolumn.tex index c4e8e7ab..03be77a9 100644 --- a/docs/examples/exoticcolumn.tex +++ b/docs/examples/exoticcolumn.tex @@ -6,14 +6,14 @@ \newcommand{\Td}{\%T_1} \begin{dfbOptions} \format{exoticcolumn} - \firstState[\ce{CClF}]{^1A^\prime} - \firstState[Formylfluoride]{^1A^\prime} - \firstState[\ce{HCCl}]{^1A^\prime} - \firstState[\ce{HCF}]{^1A^\prime} - \firstState[\ce{HCP}]{^1\Sigma^+} - \firstState[\ce{HPO}]{^1A^\prime} - \firstState[\ce{HPS}]{^1A^\prime} - \firstState[\ce{HSiF}]{^1A^\prime} + \initialState[\ce{CClF}]{^1A^\prime} + \initialState[Formylfluoride]{^1A^\prime} + \initialState[\ce{HCCl}]{^1A^\prime} + \initialState[\ce{HCF}]{^1A^\prime} + \initialState[\ce{HCP}]{^1\Sigma^+} + \initialState[\ce{HPO}]{^1A^\prime} + \initialState[\ce{HPS}]{^1A^\prime} + \initialState[\ce{HSiF}]{^1A^\prime} \end{dfbOptions} \begin{tabular} diff --git a/docs/examples/other/FCI-SI.tex b/docs/examples/other/FCI-SI.tex index a5da4295..95fe4cb9 100644 --- a/docs/examples/other/FCI-SI.tex +++ b/docs/examples/other/FCI-SI.tex @@ -1,14 +1,14 @@ \begin{dfbOptions} \format{Column} - \firstState[Acetaldehyde]{^1A^\prime} - \firstState[Acetylene]{^1\Sigma_g} - \firstState[Carbon monoxide]{^1\Sigma^+} - \firstState[Dinitrogen]{^1\Sigma_g} - \firstState[Ethylene]{^1A_g} - \firstState[Formamide]{^1A^\prime} - \firstState[Hydrogen chloride]{^1\Sigma^+} - \firstState[Methanimine]{^1A^\prime} - \firstState[Nitrosomethane]{^1A^\prime} + \initialState[Acetaldehyde]{^1A^\prime} + \initialState[Acetylene]{^1\Sigma_g} + \initialState[Carbon monoxide]{^1\Sigma^+} + \initialState[Dinitrogen]{^1\Sigma_g} + \initialState[Ethylene]{^1A_g} + \initialState[Formamide]{^1A^\prime} + \initialState[Hydrogen chloride]{^1\Sigma^+} + \initialState[Methanimine]{^1A^\prime} + \initialState[Nitrosomethane]{^1A^\prime} \end{dfbOptions} \begin{tabular} diff --git a/docs/examples/other/FCI2-Si.tex b/docs/examples/other/FCI2-Si.tex index 6e4a1544..0dc26e7b 100644 --- a/docs/examples/other/FCI2-Si.tex +++ b/docs/examples/other/FCI2-Si.tex @@ -35,20 +35,20 @@ \begin{dfbOptions} \format{Column} - \firstState[Acrolein]{^1A^\prime} - \firstState[Benzene]{^1A_{1g}} - \firstState[Butadiene]{^1A_g} - \firstState[Cyanoacetylene]{^1\Sigma^+}} - \firstState[Cyanoformaldehyde]{^1A^\prime} - \firstState[Cyanogen]{^1\Sigma_g^+} - \firstState[Diacetylene]{^1A^\prime} - \firstState[Glyoxal]{^1A_g} - \firstState[Imidazole]{^1A^\prime} - \firstState[Propynal]{^1A^\prime} - \firstState[Pyrazine]{^1A_g} - \firstState[Tetrazine]{^1A_g} - \firstState[Thiopropynal]{^1A^\prime} - \firstState[Triazine]{^1A^\prime} + \initialState[Acrolein]{^1A^\prime} + \initialState[Benzene]{^1A_{1g}} + \initialState[Butadiene]{^1A_g} + \initialState[Cyanoacetylene]{^1\Sigma^+}} + \initialState[Cyanoformaldehyde]{^1A^\prime} + \initialState[Cyanogen]{^1\Sigma_g^+} + \initialState[Diacetylene]{^1A^\prime} + \initialState[Glyoxal]{^1A_g} + \initialState[Imidazole]{^1A^\prime} + \initialState[Propynal]{^1A^\prime} + \initialState[Pyrazine]{^1A_g} + \initialState[Tetrazine]{^1A_g} + \initialState[Thiopropynal]{^1A^\prime} + \initialState[Triazine]{^1A^\prime} \end{dfbOptions} \begin{tabular} diff --git a/docs/examples/other/exotic-si1.tex b/docs/examples/other/exotic-si1.tex index ec822dad..499b5ddb 100644 --- a/docs/examples/other/exotic-si1.tex +++ b/docs/examples/other/exotic-si1.tex @@ -26,14 +26,14 @@ \newcommand{\DAVPZ}{d-aug-cc-pV5Z} \begin{dfbOptions} \format{exoticcolumn} - \firstState[\ce{CClF}]{^1A^\prime} - \firstState[Formylfluoride]{^1A^\prime} - \firstState[\ce{HCCl}]{^1A^\prime} - \firstState[\ce{HCF}]{^1A^\prime} - \firstState[\ce{HCP}]{^1\Sigma^+} - \firstState[\ce{HPO}]{^1A^\prime} - \firstState[\ce{HPS}]{^1A^\prime} - \firstState[\ce{HSiF}]{^1A^\prime} + \initialState[\ce{CClF}]{^1A^\prime} + \initialState[Formylfluoride]{^1A^\prime} + \initialState[\ce{HCCl}]{^1A^\prime} + \initialState[\ce{HCF}]{^1A^\prime} + \initialState[\ce{HCP}]{^1\Sigma^+} + \initialState[\ce{HPO}]{^1A^\prime} + \initialState[\ce{HPS}]{^1A^\prime} + \initialState[\ce{HSiF}]{^1A^\prime} \end{dfbOptions} diff --git a/docs/examples/other/exotic-si2.tex b/docs/examples/other/exotic-si2.tex index 3230f41a..b19d6563 100644 --- a/docs/examples/other/exotic-si2.tex +++ b/docs/examples/other/exotic-si2.tex @@ -26,14 +26,14 @@ \newcommand{\DAVPZ}{d-aug-cc-pV5Z} \begin{dfbOptions} \format{exoticcolumn} - \firstState[\ce{CClF}]{^1A^\prime} - \firstState[Formylfluoride]{^1A^\prime} - \firstState[\ce{HCCl}]{^1A^\prime} - \firstState[\ce{HCF}]{^1A^\prime} - \firstState[\ce{HCP}]{^1\Sigma^+} - \firstState[\ce{HPO}]{^1A^\prime} - \firstState[\ce{HPS}]{^1A^\prime} - \firstState[\ce{HSiF}]{^1A^\prime} + \initialState[\ce{CClF}]{^1A^\prime} + \initialState[Formylfluoride]{^1A^\prime} + \initialState[\ce{HCCl}]{^1A^\prime} + \initialState[\ce{HCF}]{^1A^\prime} + \initialState[\ce{HCP}]{^1\Sigma^+} + \initialState[\ce{HPO}]{^1A^\prime} + \initialState[\ce{HPS}]{^1A^\prime} + \initialState[\ce{HSiF}]{^1A^\prime} \end{dfbOptions} \begin{tabular} diff --git a/docs/examples/other/exotic-si3.tex b/docs/examples/other/exotic-si3.tex index 675d1b00..5368372a 100644 --- a/docs/examples/other/exotic-si3.tex +++ b/docs/examples/other/exotic-si3.tex @@ -26,29 +26,29 @@ \newcommand{\DAVPZ}{d-aug-cc-pV5Z} \begin{dfbOptions} \format{exoticcolumn} - \firstState{^2A_1} - \firstState[Allyl]{^2A_2} - \firstState[\ce{BeF}]{^2\Sigma^+} - \firstState[\ce{BeF}]{^2\Sigma^+} - \firstState[\ce{BeH}]{^2\Sigma^+} - \firstState[\ce{CH}]{^2\Pi} - \firstState[\ce{CH3}]{^2A_2^{\prime\prime}} - \firstState[\ce{CN}]{^2\Sigma^+} - \firstState[\ce{CNO}]{^2\Sigma^+} - \firstState[\ce{CO+}]{^2\Sigma^+} - \firstState[\ce{F2BO}]{^2B_2} - \firstState[\ce{H2BO}]{^2B_2} - \firstState[\ce{HCO}]{^2A^\prime} - \firstState[\ce{HOC}]{^2A^\prime} - \firstState[\ce{H2PO}]{^2A^\prime} - \firstState[\ce{H2PS}]{^2A^\prime} - \firstState[\ce{NCO}]{^2\Pi} - \firstState[\ce{NH2}]{^2B_1} - \firstState[Nitromethyl]{^2B_1} - \firstState[\ce{NO}]{^2B_1} - \firstState[\ce{OH}]{^2\Pi} - \firstState[\ce{PH2}]{^2B_1} - \firstState[Vinyl]{^2A^{\prime\prime}} + \initialState{^2A_1} + \initialState[Allyl]{^2A_2} + \initialState[\ce{BeF}]{^2\Sigma^+} + \initialState[\ce{BeF}]{^2\Sigma^+} + \initialState[\ce{BeH}]{^2\Sigma^+} + \initialState[\ce{CH}]{^2\Pi} + \initialState[\ce{CH3}]{^2A_2^{\prime\prime}} + \initialState[\ce{CN}]{^2\Sigma^+} + \initialState[\ce{CNO}]{^2\Sigma^+} + \initialState[\ce{CO+}]{^2\Sigma^+} + \initialState[\ce{F2BO}]{^2B_2} + \initialState[\ce{H2BO}]{^2B_2} + \initialState[\ce{HCO}]{^2A^\prime} + \initialState[\ce{HOC}]{^2A^\prime} + \initialState[\ce{H2PO}]{^2A^\prime} + \initialState[\ce{H2PS}]{^2A^\prime} + \initialState[\ce{NCO}]{^2\Pi} + \initialState[\ce{NH2}]{^2B_1} + \initialState[Nitromethyl]{^2B_1} + \initialState[\ce{NO}]{^2B_1} + \initialState[\ce{OH}]{^2\Pi} + \initialState[\ce{PH2}]{^2B_1} + \initialState[Vinyl]{^2A^{\prime\prime}} \end{dfbOptions} \begin{tabular} diff --git a/docs/examples/tbe.tex b/docs/examples/tbe.tex index 42c73d56..661a8363 100644 --- a/docs/examples/tbe.tex +++ b/docs/examples/tbe.tex @@ -30,15 +30,15 @@ \begin{dfbOptions} \format{TBE} - \firstState[Acetaldehyde]{^1A^\prime} - \firstState[Acetylene]{^1\Sigma_g} - \firstState[Carbon monoxyde]{^1\Sigma^+} - \firstState[Dinitrogen]{^1\Sigma^+} - \firstState[Ethylene]{^1A_g} - \firstState[Formamide]{^1A^\prime} - \firstState[Hydrogen chloride]{^1A^\prime} - \firstState[Methanimine]{^1A^\prime} - \firstState[Nitrosomethane]{^1A^\prime} + \initialState[Acetaldehyde]{^1A^\prime} + \initialState[Acetylene]{^1\Sigma_g} + \initialState[Carbon monoxyde]{^1\Sigma^+} + \initialState[Dinitrogen]{^1\Sigma^+} + \initialState[Ethylene]{^1A_g} + \initialState[Formamide]{^1A^\prime} + \initialState[Hydrogen chloride]{^1A^\prime} + \initialState[Methanimine]{^1A^\prime} + \initialState[Nitrosomethane]{^1A^\prime} \end{dfbOptions} \begin{tabular}{llcccccc} & & & & TBE(FC)& \multicolumn{3}{c}{Corrected TBE} \\ diff --git a/tools/datafileBuilder.py b/tools/datafileBuilder.py index bcfc1994..31817d66 100755 --- a/tools/datafileBuilder.py +++ b/tools/datafileBuilder.py @@ -17,7 +17,7 @@ args = parser.parse_args() lines=args.file.readlines() soup=TexSoup(lines) opt=soup.dfbOptions -dfb_Opt= {"defaultType":DataType.ABS,"format":Format.LINE,"suffix":None,"firstStates":defaultdict(lambda : state(1,1,"A_1"))} +dfb_Opt= {"defaultType":DataType.ABS,"format":Format.LINE,"suffix":None,"initialStates":defaultdict(lambda : state(1,1,"A_1"))} dfbDefaultTypeNode=opt.defaultType if dfbDefaultTypeNode!=None: dfbDefaultType=dfbDefaultTypeNode.expr @@ -35,18 +35,18 @@ if dfbSuffixNode!=None: dfbSuffix=dfbSuffixNode.expr if type(dfbSuffix) is TexCmd: dfb_Opt["suffix"]=dfbSuffix.args[0].value -dfbFirstStateNodes=list(opt.find_all("firstState")) -for node in dfbFirstStateNodes: - firstState=node.expr - if type(firstState) is TexCmd: - vRArgs=[arg.value for arg in firstState.args if arg.type=="required"] - vOArgs=[arg.value for arg in firstState.args if arg.type=="optional"] +dfbInitialStateNodes=list(opt.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: defaultstate=state.fromString("1 "+vRArgs[0]) - dfb_Opt["firstStates"].default_factory=lambda : defaultstate + dfb_Opt["initialStates"].default_factory=lambda : defaultstate else: mystate=state.fromString("1 "+vRArgs[0]) - dfb_Opt["firstStates"][vOArgs[0]]=mystate + dfb_Opt["initialStates"][vOArgs[0]]=mystate commands=[LaTeX.newCommand(cmd) for cmd in soup.find_all("newcommand")] dat=LaTeX.tabularToData(soup.tabular,commands) scriptpath=Path(sys.argv[0]).resolve() @@ -55,6 +55,6 @@ if args.debug: datapath=datapath/"test" if not datapath.exists(): datapath.mkdir() -datalst=dataFileBase.readFromTable(dat,dfb_Opt["firstStates"],format=dfb_Opt["format"],default=dfb_Opt["defaultType"],commands=commands) +datalst=dataFileBase.readFromTable(dat,dfb_Opt["initialStates"],format=dfb_Opt["format"],default=dfb_Opt["defaultType"],commands=commands) for data in datalst: data.toFile(datapath,dfb_Opt["suffix"]) \ No newline at end of file diff --git a/tools/lib/data.py b/tools/lib/data.py index ceac9091..cf717b6e 100644 --- a/tools/lib/data.py +++ b/tools/lib/data.py @@ -43,7 +43,7 @@ class dataFileBase(object): pass @staticmethod - def convertState(StateTablelist,firstState,default=DataType.ABS,commands=[]): + def convertState(StateTablelist,initialState,default=DataType.ABS,commands=[]): tmplst=[] for TexState in StateTablelist: math=TexState.find("$") @@ -70,14 +70,14 @@ class dataFileBase(object): tmplst.append((mul,symm,trsp,tygrp)) lst=[] for index,item in enumerate(tmplst): - unformfirststate=(firstState.multiplicity,firstState.symetry) - countlst=[unformfirststate]+[(it[0],it[1]) for it in tmplst[:index+1]] + unforminitialstate=(initialState.multiplicity,initialState.symetry) + countlst=[unforminitialstate]+[(it[0],it[1]) for it in tmplst[:index+1]] countitem=(item[0],item[1]) count=countlst.count(countitem) lst.append((state(count,item[0],item[1]),item[2],item[3])) return lst @staticmethod - def readFromTable(table,firstStates,format=Format.LINE,default=DataType.ABS, commands=[]): + def readFromTable(table,initialStates,format=Format.LINE,default=DataType.ABS, commands=[]): def getSubtableIndex(table,firstindex=2,column=0,count=1): subtablesindex=list() i=firstindex+count @@ -101,8 +101,8 @@ class dataFileBase(object): col=table[:,col] mymolecule=str(col[0]) mymethod=method(str(col[2]),str(col[1])) - firstState=firstStates[mymolecule] - finsts=dataFileBase.convertState(table[3:,0],firstState,default=default,commands=commands) + initialState=initialStates[mymolecule] + finsts=dataFileBase.convertState(table[3:,0],initialState,default=default,commands=commands) datacls=dict() for index,cell in enumerate(col[3:]): if str(cell)!="": @@ -117,7 +117,7 @@ class dataFileBase(object): datacls[dt]=data data.molecule=mymolecule data.method=mymethod - data.excitations.append(excitationValue(firstState,finst[0],val,type=finst[2],isUnsafe=unsafe)) + data.excitations.append(excitationValue(initialState,finst[0],val,type=finst[2],isUnsafe=unsafe)) for value in datacls.values(): datalist.append(value) return datalist @@ -128,9 +128,9 @@ class dataFileBase(object): datacls=dict() col=table[:,col] mymolecule=str(table[first,0]) - firstState=firstStates[mymolecule] + initialState=initialStates[mymolecule] mymethod=method(str(col[1]),str(col[0])) - finsts=dataFileBase.convertState(table[first:last+1,1],firstState,default=default,commands=commands) + finsts=dataFileBase.convertState(table[first:last+1,1],initialState,default=default,commands=commands) for index,cell in enumerate(col[first:last+1]): if str(cell)!="": val,unsafe=getValFromCell(cell) @@ -144,7 +144,7 @@ class dataFileBase(object): data.molecule=mymolecule data.method=mymethod datacls[dt]=data - data.excitations.append(excitationValue(firstState,finst[0],val,type=finst[2])) + data.excitations.append(excitationValue(initialState,finst[0],val,type=finst[2])) for value in datacls.values(): datalist.append(value) return datalist @@ -209,7 +209,7 @@ class dataFileBase(object): for first, last in subtablesindex: valDic=dict() mymolecule=str(table[first,0]) - firstState=firstStates[mymolecule] + initialState=initialStates[mymolecule] for col in range(2,np.size(table,1)): col=table[:,col] basis=str(col[0]) @@ -228,7 +228,7 @@ class dataFileBase(object): methodname=str(methtex) mymethod=method(methodname,basis) methkey=json.dumps(mymethod.__dict__) - finsts=dataFileBase.convertState(table[first:last+1,1],firstState,default=default,commands=commands) + finsts=dataFileBase.convertState(table[first:last+1,1],initialState,default=default,commands=commands) for index,cell in enumerate(col[first:last+1]): if str(cell)!="": val,unsafe=getValFromCell(cell) @@ -249,7 +249,7 @@ class dataFileBase(object): dataDic[exkey][kind]=(val,unsafe) else: dataDic[exkey][kind]=val - #data.excitations.append(excitationValue(firstState,finst[0],val,type=finst[2])) + #data.excitations.append(excitationValue(initialState,finst[0],val,type=finst[2])) for dt,methdic in valDic.items(): for methstring,exdic in methdic.items(): data=switcher[dt]() @@ -263,7 +263,7 @@ class dataFileBase(object): T1=values["\\%T_1"] if "\\%T_1" in values else None oF= values["f"] if "f" in values else None val,unsafe=values[""] - data.excitations.append(excitationValue(firstState,st,val,type=ty,T1=T1,isUnsafe=unsafe,oscilatorForces=oF)) + data.excitations.append(excitationValue(initialState,st,val,type=ty,T1=T1,isUnsafe=unsafe,oscilatorForces=oF)) datalist.append(data) return datalist elif format==Format.TBE: @@ -271,9 +271,9 @@ class dataFileBase(object): for first, last in subtablesindex: datacls=dict() mymolecule=str(table[first,0]) - firstState=firstStates[mymolecule] + initialState=initialStates[mymolecule] mymethod=(method("TBE(FC)"),method("TBE")) - finsts=dataFileBase.convertState(table[first:last+1,1],firstState,default=default,commands=commands) + finsts=dataFileBase.convertState(table[first:last+1,1],initialState,default=default,commands=commands) for index,row in enumerate(table[first:last+1,]): oscilatorForces=checkFloat(str(row[2])) T1 = checkFloat(str(row[3])) @@ -295,7 +295,7 @@ class dataFileBase(object): vs=[val,corr] uns=[unsafe,unsafecorr] for i in range(2): - datamtbe[i].excitations.append(excitationValue(firstState,finst[0],vs[i],type=finst[2],T1=T1,oscilatorForces=oscilatorForces,isUnsafe=uns[i])) + datamtbe[i].excitations.append(excitationValue(initialState,finst[0],vs[i],type=finst[2],T1=T1,oscilatorForces=oscilatorForces,isUnsafe=uns[i])) for value in datacls.values(): for dat in value: datalist.append(dat)