http://git-wip-us.apache.org/repos/asf/airavata-sandbox/blob/4231ac35/datacat/cup_flex/pound.flex ---------------------------------------------------------------------- diff --git a/datacat/cup_flex/pound.flex b/datacat/cup_flex/pound.flex new file mode 100644 index 0000000..05e1cd7 --- /dev/null +++ b/datacat/cup_flex/pound.flex @@ -0,0 +1,1054 @@ +/* Currently handles Gauss98 test inputs test000.com -- test039.com + */ + import java_cup.runtime.*; + + + +%% + + + +%class Pound +%public +%unicode +%cup +%cupdebug +%ignorecase + +%state POUND +%state IGNOREALL + +%standalone +%8bit + +%{ + public static boolean DEBUG = false; + LexerParserBroker pp = new LexerParserBroker(); + private String prefix = "file:" + + System.getProperty("user.dir") + + System.getProperty("file.separator"); +%} + +DIGIT = [0-9] +FLOAT = [+|-]?{DIGIT}+"."{DIGIT}*(["D"|"d"|"E"|"e"]([+|-]?){DIGIT}+)? +INT = [+|-]?{DIGIT}+ +WORD = [0-9A-Za-z"="".""("")""+""-"_]+ +WORDLIST = "(" {WORD} ( ","{WORD}+ )* ")" + + + +%% + + + +/* + ===================================================================== + Tokens for lexical analysis of pound-headers + ===================================================================== +*/ + +<YYINITIAL>{ + "--link"[0-9]"--" {yybegin(YYINITIAL); + return new Symbol(PoundSym.LINK); + } + "%"{WORD} {yybegin(YYINITIAL); + return new Symbol(PoundSym.PERCENT_SPEC); + } + "# SP," {if (Settings.DEBUG) System.out.println("JFlex:pound:YYINITIAL: Found # SP,.........."); + pp.route("route section", yytext(), prefix + "00000471.htm"); + yybegin(POUND); + return new Symbol(PoundSym.POUNDLINE); + } + "# " {if (Settings.DEBUG) System.out.println("JFlex:pound:YYINITIAL: Found #.........."); + pp.route("route section", yytext(), prefix + "00000414.htm"); + yybegin(POUND); + return new Symbol(PoundSym.POUNDLINE); + } + "#N" {if (Settings.DEBUG) System.out.println("JFlex:pound:YYINITIAL: Found #N.........."); + pp.route("route section", yytext(), prefix + "00000414.htm"); + yybegin(POUND); + return new Symbol(PoundSym.POUNDLINE); + } + "#P" {if (Settings.DEBUG) System.out.println("JFlex:pound:YYINITIAL: Found #P.........."); + pp.route("route section", yytext(), prefix + "00000414.htm"); + yybegin(POUND); + return new Symbol(PoundSym.POUNDLINE); + } + "#T" {if (Settings.DEBUG) System.out.println("JFlex:pound:YYINITIAL: Found #T.........."); + pp.route("route section", yytext(), prefix + "00000414.htm"); + yybegin(POUND); + return new Symbol(PoundSym.POUNDLINE); + } +} + +<POUND>{ +/* ________ + obsolete +*/ +"Alter" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.obsolete("obsolete procedure", yytext(), prefix + "00000473.htm"); + } +"BD-T" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.obsolete("obsolete procedure", yytext(), prefix + "00000473.htm"); + } +"BeckeHalfandHalf" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.obsolete("obsolete procedure", yytext(), prefix + "00000473.htm"); + } +"Camp-King" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.obsolete("obsolete procedure", yytext(), prefix + "00000473.htm"); + } +"CCSD-T" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.obsolete("obsolete procedure", yytext(), prefix + "00000473.htm"); + } +"CubeDensity" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.obsolete("obsolete procedure", yytext(), prefix + "00000473.htm"); + } +"Cube=Divergence" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.obsolete("obsolete procedure", yytext(), prefix + "00000473.htm"); + } +"GridDensity" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.obsolete("obsolete procedure", yytext(), prefix + "00000473.htm"); + } +"Guess=Restart" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.obsolete("obsolete procedure", yytext(), prefix + "00000473.htm"); + } +"Opt=AddRedundant" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.obsolete("obsolete procedure", yytext(), prefix + "00000473.htm"); + } +"OptCyc=" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.obsolete("obsolete procedure", yytext(), prefix + "00000473.htm"); + } +"PlotDensity" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.obsolete("obsolete procedure", yytext(), prefix + "00000473.htm"); + } +"Prop=Grid" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.obsolete("obsolete procedure", yytext(), prefix + "00000473.htm"); + } +"QCISD-T" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.obsolete("obsolete procedure", yytext(), prefix + "00000473.htm"); + } +"QCID" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.obsolete("obsolete procedure", yytext(), prefix + "00000473.htm"); + } +"QCSCF" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.obsolete("obsolete procedure", yytext(), prefix + "00000473.htm"); + } +"Save" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.obsolete("obsolete procedure", yytext(), prefix + "00000473.htm"); + } +"SCFCon" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.obsolete("obsolete procedure", yytext(), prefix + "00000473.htm"); + } +"SCFCyc" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.obsolete("obsolete procedure", yytext(), prefix + "00000473.htm"); + } +"SCFDM" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.obsolete("obsolete procedure", yytext(), prefix + "00000473.htm"); + } +"SCFQC" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.obsolete("obsolete procedure", yytext(), prefix + "00000473.htm"); + } +"Trajectory" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.system("trajectory", yytext(), "trajkey.htm"); + } +/* _______ + methods +*/ + "HF" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("hf", "Hartree-Fock", yytext(), prefix + "00000445.htm"); + } + "HF"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("hf", "Hartree-Fock", yytext(), prefix + "00000445.htm"); + } + "HF="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("hf", "Hartree-Fock", yytext(), prefix + "00000445.htm"); + } + "HF="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("hf", "Hartree-Fock", yytext(), prefix + "00000445.htm"); + } + "RHF" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("hf", "restricted Hartree-Fock", yytext(), prefix + "00000445.htm"); + } + "RHF"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("hf", "restricted Hartree-Fock", yytext(), prefix + "00000445.htm"); + } + "RHF="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("hf", "restricted Hartree-Fock", yytext(), prefix + "00000445.htm"); + } + "RHF="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("hf", "restricted Hartree-Fock", yytext(), prefix + "00000445.htm"); + } + "UHF" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("hf", "unrestricted Hartree-Fock", yytext(), prefix + "00000445.htm"); + } + "UHF"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("hf", "unrestricted Hartree-Fock", yytext(), prefix + "00000445.htm"); + } + "UHF="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("hf", "unrestricted Hartree-Fock", yytext(), prefix + "00000445.htm"); + } + "UHF="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("hf", "unrestricted Hartree-Fock", yytext(), prefix + "00000445.htm"); + } + "rohf" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("hf", "spin-restricted open-shell Hartree-Fock", yytext(), prefix + "00000445.htm"); + } + "rohf"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("hf", "spin-restricted open-shell Hartree-Fock", yytext(), prefix + "00000445.htm"); + } + "rohf="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("hf", "spin-restricted open-shell Hartree-Fock", yytext(), prefix + "00000445.htm"); + } + "rohf="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("hf", "spin-restricted open-shell Hartree-Fock", yytext(), prefix + "00000445.htm"); + } + "CPHF" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("hf", "coupled Hartree-Fock", yytext(), prefix + "00000429.htm"); + } + "CPHF"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("hf", "coupled Hartree-Fock", yytext(), prefix + "00000429.htm"); + } + "CPHF="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("hf", "coupled Hartree-Fock", yytext(), prefix + "00000429.htm"); + } + "CPHF="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("hf", "coupled Hartree-Fock", yytext(), prefix + "00000429.htm"); + } + "BD" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("bd", "Brueckner-Doubles", yytext(), prefix + "00000418.htm"); + } + "BD"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("bd", "Brueckner-Doubles", yytext(), prefix + "00000418.htm"); + } + "BD="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("bd", "Brueckner-Doubles", yytext(), prefix + "00000418.htm"); + } + "BD="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("bd", "Brueckner-Doubles", yytext(), prefix + "00000418.htm"); + } + "CBS-"{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("cbs", "complete basis set method", yytext(), prefix + "00000420.htm"); + } + "CBSExtrapolate" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("cbs", "complete basis set extrapolation of MP2", yytext(), prefix + "00000421.htm"); + } + "COMPLEX" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("complex", "complex molecular orbitals", yytext(), prefix + "00000428.htm"); + } + "CCD" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("ccd", "coupled clusters w/ double substitution", yytext(), prefix + "00000422.htm"); + } + "CCD"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("ccd", "coupled clusters w/ double substitution", yytext(), prefix + "00000422.htm"); + } + "CCD="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("ccd", "coupled clusters w/ double substitution", yytext(), prefix + "00000422.htm"); + } + "CCD="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("ccd", "coupled clusters w/ double substitution", yytext(), prefix + "00000422.htm"); + } + "CCSD" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("ccd", "coupled clusters w/ single/double substitution", yytext(), prefix + "00000422.htm"); + } + "CCSD"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("ccd", "coupled clusters w/ single/double substitution", yytext(), prefix + "00000422.htm"); + } + "CCSD="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("ccd", "coupled clusters w/ single/double substitution", yytext(), prefix + "00000422.htm"); + } + "CCSD="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("ccd", "coupled clusters w/ single/double substitution", yytext(), prefix + "00000422.htm"); + } +/* + DFT Methods Combine R or U for Restricted and Unrestricted with Exchange Functionals from + S (SLATER), XA(XALPHA), B88 (Becke88),B1, B3, PW91(Perdew-Wang91), MPW(ModifiedPW), G96(Gill96), PBE(PerdewBurkeErnzerof), O(OPTX[Handy]), TPSS (Tao etal..) WITH CORRELATION FUNCTIONALS FROM + VWN, VWN5, LYP, PL, P86, PW91, B95, PBE, TPSS, VP86, V5LYP, VSCX, HCTH/[93,407,147] and Hybrids + + B3, B98, B1, B971, B972, PBE1, O3LYP, BHandH, BHandHLYP, + +*/ + [R|U]?["S"|"XA"|"B88"|"B1"|"B3"|"PW91"|"MPW"|"G96"|"PBE"|"O"|"TPSS"]?["VWN"|"VWN5"|"LYP"|"PL"|"P86"|"PW91"|"B95"|"PBE"|"TPSS"|"VP86"|"V5LYP"|"VSCX"|"HCTH93"|"HCTH147"|"HCTH407"] {if(Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("DFT", " STANDARD COMBINATION METHOD", yytext(), prefix + "00000422.htm"); + } + [R|U]?["B98"|"B971"|"B972"|"PBE1"|"O3LYP"|"BHANDH"|"BHANDHLYP"] {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("DFT", "HYBRID COMBINATION METHOD", yytext(), prefix + "00000422.htm"); +} + + [R|U]?"CI" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("ci", "configuration interaction w/ single & double excitations", yytext(), prefix + "00000423.htm"); + } + [R|U]?"CI"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("ci", "configuration interaction w/ single & double excitations", yytext(), prefix + "00000423.htm"); + } + [R|U]?"CI="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("ci", "configuration interaction w/ single & double excitations", yytext(), prefix + "00000423.htm"); + } + [R|U]?"CI="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("ci", "configuration interaction w/ single & double excitations", yytext(), prefix + "00000423.htm"); + } + [R|U]?"CID" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("ci", "configuration interaction w/ double excitations", yytext(), prefix + "00000423.htm"); + } + [R|U]?"CID"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("ci", "configuration interaction w/ double excitations", yytext(), prefix + "00000423.htm"); + } + [R|U]?"CID="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("ci", "configuration interaction w/ double excitations", yytext(), prefix + "00000423.htm"); + } + [R|U]?"CID="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("ci", "configuration interaction w/ double excitations", yytext(), prefix + "00000423.htm"); + } + [R|U]?"CIS" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("ci", "configuration interaction w/ single excitations", yytext(), prefix + "00000423.htm"); + } + [R|U]?"CIS"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("ci", "configuration interaction w/ single excitations", yytext(), prefix + "00000423.htm"); + } + [R|U]?"CIS="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("ci", "configuration interaction w/ single excitations", yytext(), prefix + "00000423.htm"); + } + [R|U]?"CIS="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("ci", "configuration interaction w/ single excitations", yytext(), prefix + "00000423.htm"); + } + [R|U]?"CISD" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("ci", "configuration interaction w/ single & double excitations", yytext(), prefix + "00000423.htm"); + } + [R|U]?"CISD"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("ci", "configuration interaction w/ single & double excitations", yytext(), prefix + "00000423.htm"); + } + [R|U]?"CISD="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("ci", "configuration interaction w/ single & double excitations", yytext(), prefix + "00000423.htm"); + } + [R|U]?"CISD="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("ci", "configuration interaction w/ single & double excitations", yytext(), prefix + "00000423.htm"); + } + [R|U]?"QCISD(T)" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("ci", "quadratic CI w/ single & double excitations & triples", yytext(), prefix + "00000423.htm"); + } + [R|U]?"QCISD(T)"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("ci", "quadratic CI w/ single & double excitations & triples", yytext(), prefix + "00000423.htm"); + } + [R|U]?"QCISD(T)="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("ci", "quadratic CI w/ single & double excitations & triples", yytext(), prefix + "00000423.htm"); + } + [R|U]?"QCISD(T)="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("ci", "quadratic CI w/ single & double excitations & triples", yytext(), prefix + "00000423.htm"); + } + [R|U]?"QCISD" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("ci", "quadratic CI w/ single & double excitations", yytext(), prefix + "00000423.htm"); + } + [R|U]?"QCISD"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("ci", "quadratic CI w/ single & double excitations", yytext(), prefix + "00000423.htm"); + } + [R|U]?"QCISD="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("ci", "quadratic CI w/ single & double excitations", yytext(), prefix + "00000423.htm"); + } + [R|U]?"QCISD="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("ci", "quadratic CI w/ single & double excitations", yytext(), prefix + "00000423.htm"); + } + "FMM" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("fmm", "fast multipole method", yytext(), prefix + "fmmkey.htm"); + } + "force" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("force", "energy gradient on nuclei", yytext(), prefix + "00000436.htm"); + } + "FREQ" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("freq", "vibrational frequencies", yytext(), prefix + "00000437.htm"); + } + "FREQ"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("freq", "vibrational frequencies", yytext(), prefix + "00000437.htm"); + } + "FREQ="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("freq", "vibrational frequencies", yytext(), prefix + "00000437.htm"); + } + "FREQ="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("freq", "vibrational frequencies", yytext(), prefix + "00000437.htm"); + } + "Guess" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("guess", "initial guess for HF wavefunction", yytext(), prefix + "00000443.htm"); + } + "Guess"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("guess", "initial guess for HF wavefunction", yytext(), prefix + "00000443.htm"); + } + "Guess="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("guess", "initial guess for HF wavefunction", yytext(), prefix + "00000443.htm"); + } + "Guess="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("guess", "initial guess for HF wavefunction", yytext(), prefix + "00000443.htm"); + } + "G1" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("g1", "Gaussian-1 method", yytext(), prefix + "00000438.htm"); + } + "G1"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("g1", "Gaussian-1 method", yytext(), prefix + "00000438.htm"); + } + "G1="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("g1", "Gaussian-1 method", yytext(), prefix + "00000438.htm"); + } + "G1="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("g1", "Gaussian-1 method", yytext(), prefix + "00000438.htm"); + } + "G2" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("g1", "Gaussian-2 method", yytext(), prefix + "00000438.htm"); + } + "G2"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("g1", "Gaussian-2 method", yytext(), prefix + "00000438.htm"); + } + "G2="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("g1", "Gaussian-2 method", yytext(), prefix + "00000438.htm"); + } + "G2="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("g1", "Gaussian-2 method", yytext(), prefix + "00000438.htm"); + } + "G2MP2" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("g1", "Gaussian-2 w/ MP2 corrections to basis extensions", yytext(), prefix + "00000438.htm"); + } + "G2MP2"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("g1", "Gaussian-2 w/ MP2 corrections to basis extensions", yytext(), prefix + "00000438.htm"); + } + "G2MP2="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("g1", "Gaussian-2 w/ MP2 corrections to basis extensions", yytext(), prefix + "00000438.htm"); + } + "G2MP2="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("g1", "Gaussian-2 w/ MP2 corrections to basis extensions", yytext(), prefix + "00000438.htm"); + } + "GVB" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("gvb", "general valence bond", yytext(), prefix + "00000444.htm"); + } + "GVB"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("gvb", "general valence bond", yytext(), prefix + "00000444.htm"); + } + "GVB="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("gvb", "general valence bond", yytext(), prefix + "00000444.htm"); + } + "GVB="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("gvb", "general valence bond", yytext(), prefix + "00000444.htm"); + } + "INDO" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("indo", "semi-empirical INDO Hamiltonian", yytext(), prefix + "00000446.htm"); + } + "INDO"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("indo", "semi-empirical INDO Hamiltonian", yytext(), prefix + "00000446.htm"); + } + "INDO="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("indo", "semi-empirical INDO Hamiltonian", yytext(), prefix + "00000446.htm"); + } + "INDO="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("indo", "semi-empirical INDO Hamiltonian", yytext(), prefix + "00000446.htm"); + } + "Integral" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("integral", "two-electron integrals & derivatives", yytext(), prefix + "00000447.htm"); + } + "Integral"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("integral", "two-electron integrals & derivatives", yytext(), prefix + "00000447.htm"); + } + "Integral="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("integral", "two-electron integrals & derivatives", yytext(), prefix + "00000447.htm"); + } + "Integral="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("integral", "two-electron integrals & derivatives", yytext(), prefix + "00000447.htm"); + } + "MINDO3" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("mindo3", "semi-empirical MINDO3 Hamiltonian", yytext(), prefix + "00000454.htm"); + } + "MINDO3"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("mindo3", "semi-empirical MINDO3 Hamiltonian", yytext(), prefix + "00000454.htm"); + } + "MINDO3="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("mindo3", "semi-empirical MINDO3 Hamiltonian", yytext(), prefix + "00000454.htm"); + } + "MINDO3="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("mindo3", "semi-empirical MINDO3 Hamiltonian", yytext(), prefix + "00000454.htm"); + } + "MNDO" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("mndo", "semi-empirical MNDO Hamiltonian", yytext(), prefix + "00000455.htm"); + } + "MNDO"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("mndo", "semi-empirical MNDO Hamiltonian", yytext(), prefix + "00000455.htm"); + } + "MNDO="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("mndo", "semi-empirical MNDO Hamiltonian", yytext(), prefix + "00000455.htm"); + } + "MNDO="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("mndo", "semi-empirical MNDO Hamiltonian", yytext(), prefix + "00000455.htm"); + } + [R|U]?"MP5" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("mp", "HF with Moeller-Plesset correlation energy w/ substitutions", yytext(), prefix + "00000456.htm"); + } + [R|U]?"MP5"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("mp", "HF with Moeller-Plesset correlation energy w/ substitutions", yytext(), prefix + "00000456.htm"); + } + [R|U]?"MP5="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("mp", "HF with Moeller-Plesset correlation energy w/ substitutions", yytext(), prefix + "00000456.htm"); + } + [R|U]?"MP5="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("mp", "HF with Moeller-Plesset correlation energy w/ substitutions", yytext(), prefix + "00000456.htm"); + } + [R|U]?"MP4(SD)" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("mp", "HF with Moeller-Plesset correlation energy w/ substitutions", yytext(), prefix + "00000456.htm"); + } + [R|U]?"MP4(SD)"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("mp", "HF with Moeller-Plesset correlation energy w/ substitutions", yytext(), prefix + "00000456.htm"); + } + [R|U]?"MP4(SD)="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("mp", "HF with Moeller-Plesset correlation energy w/ substitutions", yytext(), prefix + "00000456.htm"); + } + [R|U]?"MP4(SD)="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("mp", "HF with Moeller-Plesset correlation energy w/ substitutions", yytext(), prefix + "00000456.htm"); + } + [R|U]?"MP4(DQ)" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("mp", "HF with Moeller-Plesset correlation energy w/ substitutions", yytext(), prefix + "00000456.htm"); + } + [R|U]?"MP4(DQ)"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("mp", "HF with Moeller-Plesset correlation energy w/ substitutions", yytext(), prefix + "00000456.htm"); + } + [R|U]?"MP4(DQ)="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("mp", "HF with Moeller-Plesset correlation energy w/ substitutions", yytext(), prefix + "00000456.htm"); + } + [R|U]?"MP4(DQ)="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("mp", "HF with Moeller-Plesset correlation energy w/ substitutions", yytext(), prefix + "00000456.htm"); + } + [R|U]?"MP4(SDQ)" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("mp", "HF with Moeller-Plesset correlation energy w/ substitutions", yytext(), prefix + "00000456.htm"); + } + [R|U]?"MP4(SDQ)"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("mp", "HF with Moeller-Plesset correlation energy w/ substitutions", yytext(), prefix + "00000456.htm"); + } + [R|U]?"MP4(SDQ)="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("mp", "HF with Moeller-Plesset correlation energy w/ substitutions", yytext(), prefix + "00000456.htm"); + } + [R|U]?"MP4(SDQ)="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("mp", "HF with Moeller-Plesset correlation energy w/ substitutions", yytext(), prefix + "00000456.htm"); + } + [R|U]?"MP4(SDTQ)" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("mp", "HF with Moeller-Plesset correlation energy w/ substitutions", yytext(), prefix + "00000456.htm"); + } + [R|U]?"MP4(SDTQ)"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("mp", "HF with Moeller-Plesset correlation energy w/ substitutions", yytext(), prefix + "00000456.htm"); + } + [R|U]?"MP4(SDTQ)="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("mp", "HF with Moeller-Plesset correlation energy w/ substitutions", yytext(), prefix + "00000456.htm"); + } + [R|U]?"MP4(SDTQ)="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("mp", "HF with Moeller-Plesset correlation energy w/ substitutions", yytext(), prefix + "00000456.htm"); + } + [R|U]?"MP4SDTQ" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("mp", "HF with Moeller-Plesset correlation energy w/ substitutions", yytext(), prefix + "00000456.htm"); + } + [R|U]?"MP4SDTQ"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("mp", "HF with Moeller-Plesset correlation energy w/ substitutions", yytext(), prefix + "00000456.htm"); + } + [R|U]?"MP4SDTQ="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("mp", "HF with Moeller-Plesset correlation energy w/ substitutions", yytext(), prefix + "00000456.htm"); + } + [R|U]?"MP4SDTQ="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("mp", "HF with Moeller-Plesset correlation energy w/ substitutions", yytext(), prefix + "00000456.htm"); + } + [R|U]?"MP"{INT} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("mp", "HF with Moeller-Plesset correlation energy correction", yytext(), prefix + "00000456.htm"); + } + [R|U]?"MP"{INT}{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("mp", "HF with Moeller-Plesset correlation energy correction", yytext(), prefix + "00000456.htm"); + } + [R|U]?"MP"{INT}"="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("mp", "HF with Moeller-Plesset correlation energy correction", yytext(), prefix + "00000456.htm"); + } + [R|U]?"MP"{INT}"="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("mp", "HF with Moeller-Plesset correlation energy correction", yytext(), prefix + "00000456.htm"); + } + [R|U]?"OVGF" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("ovgf", "outer-valence Green function", yytext(), prefix + "00000462.htm"); + } + [R|U]?"OVGF"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("ovgf", "outer-valence Green function", yytext(), prefix + "00000462.htm"); + } + [R|U]?"OVGF="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("ovgf", "outer-valence Green function", yytext(), prefix + "00000462.htm"); + } + [R|U]?"OVGF="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("ovgf", "outer-valence Green function", yytext(), prefix + "00000462.htm"); + } + "PM3" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("pm3", "semi-empirical PM3 Hamiltonian", yytext(), prefix + "00000463.htm"); + } + "PM3MM" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("pm3", "semi-empirical PM3 Hamiltonian w/ molecular mechanics", yytext(), prefix + "00000463.htm"); + } + "pop" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("pop", "molecular orbital & populations analysis", yytext(), prefix + "00000465.htm"); + } + "pop"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("pop", "molecular orbital & populations analysis", yytext(), prefix + "00000465.htm"); + } + "pop="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("pop", "molecular orbital & populations analysis", yytext(), prefix + "00000465.htm"); + } + "pop="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("pop", "molecular orbital & populations analysis", yytext(), prefix + "00000465.htm"); + } + "popu" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("pop", "molecular orbital & populations analysis", yytext(), prefix + "00000465.htm"); + } + "popu"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("pop", "molecular orbital & populations analysis", yytext(), prefix + "00000465.htm"); + } + "popu="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("pop", "molecular orbital & populations analysis", yytext(), prefix + "00000465.htm"); + } + "popu="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("pop", "molecular orbital & populations analysis", yytext(), prefix + "00000465.htm"); + } + "Scan" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("scan", "potential energy surface scan", yytext(), prefix + "00000472.htm.htm"); + } + "Sparse" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("sparse", "sparse matrix storage", yytext(), prefix + "sparsek.htm"); + } + "STABLE" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("stable", "test stability of Hartree-Fock or density functional", yytext(), prefix + "00000475.htm"); + } + "STABLE"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("stable", "test stability of Hartree-Fock or density functional", yytext(), prefix + "00000475.htm"); + } + "STABLE="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("stable", "test stability of Hartree-Fock or density functional", yytext(), prefix + "00000475.htm"); + } + "STABLE="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("stable", "test stability of Hartree-Fock or density functional", yytext(), prefix + "00000475.htm"); + } + "Symm" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("symm", "use molecular symmetry", yytext(), prefix + "00000476.htm"); + } + "TD" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("rpa", "time-dependent excited-state with random-phase approx.", yytext(), prefix + "rpak.htm"); + } + "TestMO" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("testmo", "test molecular orbital coefficients", yytext(), prefix + "00000477.htm"); + } + "Transformation" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("trans", "algorithm for integral transformations", yytext(), prefix + "00000480.htm"); + } + "Transformation"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("trans", "algorithm for integral transformations", yytext(), prefix + "00000480.htm"); + } + "Transformation="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("trans", "algorithm for integral transformations", yytext(), prefix + "00000480.htm"); + } + "Transformation="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("trans", "algorithm for integral transformations", yytext(), prefix + "00000480.htm"); + } + "Zindo" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("zindo", "excited-state w/ ZINDO-1", yytext(), prefix + "zindok.htm"); + } + "Zindo"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("zindo", "excited-state w/ ZINDO-1", yytext(), prefix + "zindok.htm"); + } + "Zindo="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("zindo", "excited-state w/ ZINDO-1", yytext(), prefix + "zindok.htm"); + } + "Zindo="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("zindo", "excited-state w/ ZINDO-1", yytext(), prefix + "zindok.htm"); + } + "AM1" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("am1", "semi-empirical AM1 Hamiltonian", yytext(), prefix + "00000416.htm"); + } + "Amber" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("mm", "molecular mechanics w/ Amber force field", yytext(), prefix + "mmmk.htm"); + } + "DREIDING" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("mm", "molecular mechanics w/ DREIDING force field", yytext(), prefix + "mmmk.htm"); + } + "UFF" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("mm", "molecular mechanics w/ UFF force field", yytext(), prefix + "mmmk.htm"); + } + "/" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + } + "//" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + } + "RPA" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("rpa", "time-dependent excited-state with random-phase approx.", yytext(), prefix + "rpak.htm"); + } + "RPA"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("rpa", "time-dependent excited-state with random-phase approx.", yytext(), prefix + "rpak.htm"); + } + "RPA="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("rpa", "time-dependent excited-state with random-phase approx.", yytext(), prefix + "rpak.htm"); + } + "RPA="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.method("rpa", "time-dependent excited-state with random-phase approx.", yytext(), prefix + "rpak.htm"); + } +/* _____ + basis +*/ + "ChkBasis" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.basis("read basis set from checkpoint file", yytext(), prefix + "00000425.htm"); + } + "ExtraBasis" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.basis("add additional basis functions", yytext(), prefix + "00000433.htm"); + } + "gen" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.basis("user-specified basis set", yytext(), prefix + "00000439.htm"); + } + "Massage" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.basis("modify molecule specification after generation", yytext(), prefix + "00000452.htm"); + } + {INT}"-"{INT}"G"["*"]?["*"]? {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.basis("internally stored Gaussian 98 basis set", yytext(), prefix + "00000485.htm"); + } + "cc-pV"[DTQ56]"Z" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.basis("Dunning's correlation consistent basis sets", yytext(), prefix + "00000485.htm"); + } + "CEP-"{INT}"G"["*"]?["*"]? {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.basis("Stephens/Basch/Krauss ECP basis", yytext(), prefix + "00000485.htm"); + } + "D95"[V]? {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.basis("Dunning/Huzinaga double zeta basis", yytext(), prefix + "00000485.htm"); + } + "Dcc-pV"[DTQ56]"Z" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.basis("Dunning's correlation consistent basis sets", yytext(), prefix + "00000485.htm"); + } + "EPR" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.basis("basis sets of Barone for hyperfine coupling constants", yytext(), prefix + "00000485.htm"); + } + "LanL2MB" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.basis("Los Alamos ECP plus MBS on Na-Bi", yytext(), prefix + "00000485.htm"); + } + "LanL2DZ" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.basis("Los Alamos ECP plus DZ on Na-Bi", yytext(), prefix + "00000485.htm"); + } + "LP-"{INT}"G"["*"]?["*"]? {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.basis("LP-*G basis", yytext(), prefix + "00000485.htm"); + } + "MidiX" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.basis("Midi! basis of Truhlar, et al.", yytext(), prefix + "00000485.htm"); + } + "STO-"{INT}"G"["*"]?["*"]? {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.basis("internally stored Gaussian 98 basis set", yytext(), prefix + "00000485.htm"); + } + "SDD:D95"[V]? {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.basis("Stuttgart/Dresden ECP basis", yytext(), prefix + "00000485.htm"); + } + "SEC" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.basis("Goddard/Smedley ECP basis", yytext(), prefix + "00000485.htm"); + } + "SHC" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.basis("Goddard/Smedley ECP basis", yytext(), prefix + "00000485.htm"); + } + "SV"[P]? {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.basis("basis of Ahlrichs, et al.", yytext(), prefix + "00000485.htm"); + } + "TZV" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.basis("basis of Ahlrichs, et al.", yytext(), prefix + "00000485.htm"); + } +/* ___ + SCF +*/ + "scf" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.scf("self-consistent field procedure", yytext(), prefix + "00000473.htm"); + } + "scf"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.scf("self-consistent field procedure", yytext(), prefix + "00000473.htm"); + } + "scf="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.scf("self-consistent field procedure", yytext(), prefix + "00000473.htm"); + } + "scf="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.scf("self-consistent field procedure", yytext(), prefix + "00000473.htm"); + } + "CASSCF" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.scf("casscf", yytext(), prefix + "00000419.htm"); + } + "CASSCF"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.scf("casscf", yytext(), prefix + "00000419.htm"); + } + "CASSCF="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.scf("casscf", yytext(), prefix + "00000419.htm"); + } + "CASSCF="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.scf("casscf", yytext(), prefix + "00000419.htm"); + } +/* ___________________ + material properties +*/ + "AIM" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.material("molecular properties by theory of atoms in molecules", yytext(), prefix + "00000415.htm"); + } + "AIM"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.material("molecular properties by theory of atoms in molecules", yytext(), prefix + "00000415.htm"); + } + "AIM="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.material("molecular properties by theory of atoms in molecules", yytext(), prefix + "00000415.htm"); + } + "AIM="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.material("molecular properties by theory of atoms in molecules", yytext(), prefix + "00000415.htm"); + } + "Charge" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.material("background charge distribution", yytext(), prefix + "00000424.htm"); + } + "Charge"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.material("background charge distribution", yytext(), prefix + "00000424.htm"); + } + "Charge="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.material("background charge distribution", yytext(), prefix + "00000424.htm"); + } + "Charge="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.material("background charge distribution", yytext(), prefix + "00000424.htm"); + } + "DFT" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.material("density functional theory model", yytext(), prefix + "00000432.htm"); + } + "DFT"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.material("density functional theory model", yytext(), prefix + "00000432.htm"); + } + "DFT="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.material("density functional theory model", yytext(), prefix + "00000432.htm"); + } + "DFT="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.material("density functional theory model", yytext(), prefix + "00000432.htm"); + } + "Field" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.material("electric multipole or Fermi contact fields", yytext(), prefix + "00000434.htm"); + } + "Field"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.material("electric multipole or Fermi contact fields", yytext(), prefix + "00000434.htm"); + } + "Field="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.material("electric multipole or Fermi contact fields", yytext(), prefix + "00000434.htm"); + } + "Field="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.material("electric multipole or Fermi contact fields", yytext(), prefix + "00000434.htm"); + } + "IRC" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.material("follow reaction path", yytext(), prefix + "00000449.htm"); + } + "IRC"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.material("follow reaction path", yytext(), prefix + "00000449.htm"); + } + "IRC="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.material("follow reaction path", yytext(), prefix + "00000449.htm"); + } + "IRC="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.material("follow reaction path", yytext(), prefix + "00000449.htm"); + } + "IRCMax" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.material("IRCMax calculation of Petersson, et al.", yytext(), prefix + "ircmax.htm"); + } + "LSDA" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.material("Local Spin Density Approximation", yytext(), prefix + "00000450.htm"); + } + "NMR" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.material("NMR shielding tensors and magnetic susceptibilities by Hartree-Fock", yytext(), prefix + "00000458.htm"); + } + "polar" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.material("dipole electric field polarizabilities", yytext(), prefix + "00000464.htm"); + } + "polar"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.material("dipole electric field polarizabilities", yytext(), prefix + "00000464.htm"); + } + "polar="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.material("dipole electric field polarizabilities", yytext(), prefix + "00000464.htm"); + } + "polar="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.material("dipole electric field polarizabilities", yytext(), prefix + "00000464.htm"); + } + "Prop" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.material("electrostatic properties", yytext(), prefix + "00000466.htm"); + } + "Pseudo" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.material("substitute model potential for core electrons", yytext(), prefix + "00000467.htm"); + } + "SCRF" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.material("Onsager model for presence of solvent", yytext(), prefix + "00000474.htm"); + } + "SCRF"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.material("calculate presence of solvent", yytext(), prefix + "00000474.htm"); + } + "SCRF"={WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.material("calculate presence of solvent", yytext(), prefix + "00000474.htm"); + } + "SCRF"={WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.material("calculate presence of solvent", yytext(), prefix + "00000474.htm"); + } + "Volume" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.material("molecular volume", yytext(), prefix + "00000482.htm"); + } +/* _____________________ + geometry optimization +*/ + "OPT" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.geometry("geometry optimization", yytext(), "00000460.htm"); + } + "OPT"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.geometry("geometry optimization", yytext(), "00000460.htm"); + } + "OPT="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.geometry("geometry optimization", yytext(), "00000460.htm"); + } + "OPT="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.geometry("geometry optimization", yytext(), "00000460.htm"); + } +/* _______ + density +*/ + "Cube" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.density("evaluate density over a 3D grid (cube) of points", yytext(), prefix + "00000430.htm"); + } + "Cube"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.density("evaluate density over a 3D grid of points", yytext(), prefix + "00000430.htm"); + } + "Cube="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.density("evaluate density over a 3D grid of points", yytext(), prefix + "00000430.htm"); + } + "Cube="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.density("evaluate density over a 3D grid of points", yytext(), prefix + "00000430.htm"); + } + "density" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.density("generalized densities based on the Z-Vector", yytext(), prefix + "00000431.htm"); + } + "density"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.density("generalized densities based on the Z-Vector", yytext(), prefix + "00000431.htm"); + } + "density="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.density("generalized densities based on the Z-Vector", yytext(), prefix + "00000431.htm"); + } + "density="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.density("generalized densities based on the Z-Vector", yytext(), prefix + "00000431.htm"); + } +/* ______ + system +*/ + "archive" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.system("place results from calculation into site archive", yytext(), prefix + "00000417.htm"); + } + "FormCheck" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.system("write formatted version of checkpoint file", yytext(), prefix + "00000435.htm"); + } + "FChk" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.system("write formatted version of checkpoint file", yytext(), prefix + "00000435.htm"); + } + "FCheck" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.system("write formatted version of checkpoint file", yytext(), prefix + "00000435.htm"); + } + "GFInput" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.system("format current basis set for general basis set input", yytext(), prefix + "00000441.htm"); + } + "GFPrint" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.system("print current basis set in tabular form", yytext(), prefix + "00000442.htm"); + } + "iop" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.system("set internal options", yytext(), prefix + "00000448.htm"); + } + "iop(" ({INT}"/"{INT}"="{INT}) (","{INT}"/"{INT}"="{INT}",")* ")" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.system("set internal options", yytext(), prefix + "00000448.htm"); + } + "MaxDisk" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.system("disk storage available for scratch data", yytext(), prefix + "00000453.htm"); + } + "MaxDisk"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.system("disk storage available for scratch data", yytext(), prefix + "00000453.htm"); + } + "MaxDisk="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.system("disk storage available for scratch data", yytext(), prefix + "00000453.htm"); + } + "MaxDisk="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.system("disk storage available for scratch data", yytext(), prefix + "00000453.htm"); + } + "Name" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.system("username stored in archive entry", yytext(), prefix + "00000457.htm"); + } + "Name"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.system("username stored in archive entry", yytext(), prefix + "00000457.htm"); + } + "Name="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.system("username stored in archive entry", yytext(), prefix + "00000457.htm"); + } + "Name="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.system("username stored in archive entry", yytext(), prefix + "00000457.htm"); + } + "Output" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.system("output unformatted Fortran files", yytext(), "00000461.htm"); + } + "Output"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.system("output unformatted Fortran files", yytext(), "00000461.htm"); + } + "Output="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.system("output unformatted Fortran files", yytext(), "00000461.htm"); + } + "Output="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.system("output unformatted Fortran files", yytext(), "00000461.htm"); + } + "punch" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.system("output information at various points in calculation", yytext(), prefix + "00000468.htm"); + } + "punch"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.system("output information at various points in calculation", yytext(), prefix + "00000468.htm"); + } + "punch="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.system("output information at various points in calculation", yytext(), prefix + "00000468.htm"); + } + "punch="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.system("output information at various points in calculation", yytext(), prefix + "00000468.htm"); + } + "ReArchive" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.system("generate archive entry using info. on checkpoint file", yytext(), prefix + "00000470.htm"); + } + "TrackIO" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.system("provide statistics of I/O and CPU usage", yytext(), "00000479.htm"); + } +/* ___ + etc +*/ + "Geom" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.etc("source of the molecule specification input", yytext(), prefix + "00000440.htm"); + } + "Geom"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.etc("source of the molecule specification input", yytext(), prefix + "00000440.htm"); + } + "Geom="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.etc("source of the molecule specification input", yytext(), prefix + "00000440.htm"); + } + "Geom="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.etc("source of the molecule specification input", yytext(), prefix + "00000440.htm"); + } + "NONSTD" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.etc("nonstd", yytext(), "00000459.htm"); + } + "OLDCONSTANTS" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.etc("use values of physical constants from Gaussian 86", yytext(), "00000459.htm"); + } + "TEST" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.etc("suppress automatic creation of archive entry", yytext(), prefix + "00000477.htm"); + } + "Units" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.etc("units used in Z-matrix", yytext(), prefix + "00000481.htm"); + } + "Units"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.etc("units used in Z-matrix", yytext(), prefix + "00000481.htm"); + } + "Units="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.etc("units used in Z-matrix", yytext(), prefix + "00000481.htm"); + } + "Units="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext()); + pp.etc("units used in Z-matrix", yytext(), prefix + "00000481.htm"); + } + \r|\n|\r\n {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: found EOL"); + yybegin(IGNOREALL); + } +/* + ___________________________________________ + Only reading the first line after the pound! + +*/ + [ \t\n] {} + . {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: could not analyze input " + yytext()); + pp.unknown("unknown keyword", yytext()); + } +} + +<IGNOREALL>{ + .|\n {} +} + +.|\n {} + +
http://git-wip-us.apache.org/repos/asf/airavata-sandbox/blob/4231ac35/datacat/cup_flex/prepPtplot.flex ---------------------------------------------------------------------- diff --git a/datacat/cup_flex/prepPtplot.flex b/datacat/cup_flex/prepPtplot.flex new file mode 100644 index 0000000..b112f0f --- /dev/null +++ b/datacat/cup_flex/prepPtplot.flex @@ -0,0 +1,120 @@ + + +%% + + +%state SCF +%state ITERLABEL +%state ITER +%state TOTALENERGYLABEL +%state TOTALENERGY +%state END +%standalone +/* + The name of the class JFlex will create will be Lexer. + Will write the code to the file Lexer.java. +*/ +%class prepPtplot +/* + The current line number can be accessed with the variable yyline + and the current column number with the variable yycolumn. +*/ +%line +%column +/* + Will switch to a CUP compatibility mode to interface with a CUP + generated parser. +%cup +*/ + + +%8bit + + +%{ + public static boolean DEBUG = false; + String name; +%} + + +/* A line terminator is a \r (carriage return), \n (line feed), or \r\n. */ +LineTerminator = \r|\n|\r\n +/* White space is a line terminator, space, tab, or line feed. */ +WhiteSpace = {LineTerminator} | [ \t\f] +/* A literal integer is is a number beginning with a number between + one and nine followed by zero or more numbers between + zero and nine or just a zero. */ +dec_int_lit = 0 | [1-9][0-9]* +/* ID declaration */ +ID=[a-zA-Z][a-zA-Z0-9_]* +/* One digit declaration */ +DIGIT=[0-9] +/* Other declarations */ +BOOL=[T|F] +INT=[+|-]?{DIGIT}+ +FLOAT=[+|-]?{DIGIT}+"."{DIGIT}*(["E"|"e"]([+|-]?){DIGIT}+)? +STRING=[A-Z]+ + + +%% + + +/* here it is */ + +/* * * * * * * * * * * * * * * * * * * * * * * * * * * */ +<YYINITIAL>"<SCF>" { + System.out.println("<?xml version=\"1.0\" standalone=\"yes\"?>"); + System.out.println("<!DOCTYPE plot PUBLIC \"-//UC Berkeley//DTD PlotML 1//EN\""); + System.out.println(" \"http://ptolemy.eecs.berkeley.edu/xml/dtd/PlotML_1.dtd\";>"); + System.out.println("<plot>"); + System.out.println("<!-- Ptolemy plot, version 5.1p2 , PlotML format. -->"); + System.out.println("<title>GAMESS TOTALENERGY plot</title>"); + System.out.println("<xLabel>iteration</xLabel>"); + System.out.println("<yLabel>TOTALENERGY</yLabel>"); + System.out.println("<xRange min=\"0.0\" max=\"15.0\"/>"); + System.out.println("<yRange min=\"-641.4\" max=\"-639.6\"/>"); + System.out.println("<default stems=\"yes\"/>"); + System.out.println("<dataset>"); + System.out.println("<m x=\"0.0\" y=\"-639.6\"/>"); + yybegin(ITERLABEL); +} +<ITERLABEL>"<ITER =" { + yybegin(ITER); +} +<ITER>{DIGIT}+ { + System.out.print("<p x=\""+yytext()+"\" y=\""); + yybegin(TOTALENERGYLABEL); +} +<TOTALENERGYLABEL>"<TOTALENERGY>" { + yybegin(TOTALENERGY); +} +<TOTALENERGY>{FLOAT} { + System.out.println(yytext()+"\"/>"); + yybegin(ITERLABEL); +} + +/* End of iteration listings in parseGamess.xml */ +<ITERLABEL>"</SCF>" { + System.out.println("</dataset>"); + System.out.println("</plot>"); + yybegin(END); +} + + + +<YYINITIAL>{ID} {} +<YYINITIAL>{DIGIT}+ {} +<YYINITIAL>{FLOAT} {} +<YYINITIAL>"#". {} +<YYINITIAL>"'"(.|"\'")*"'" {} + + + +/* Whitespaces */ +[ \t\n] {} + + + +/* Other cases */ +. {} + http://git-wip-us.apache.org/repos/asf/airavata-sandbox/blob/4231ac35/datacat/cup_flex/scfa.cup ---------------------------------------------------------------------- diff --git a/datacat/cup_flex/scfa.cup b/datacat/cup_flex/scfa.cup new file mode 100644 index 0000000..8ef12d7 --- /dev/null +++ b/datacat/cup_flex/scfa.cup @@ -0,0 +1,102 @@ +import java_cup.runtime.*; +import javax.swing.*; +import java.util.*; +import java.io.*; + + + +/* +OUTPUT FORMAT:____________________________________________________________ +1NSERCH= 0 + more text + SCF Done: E(RHF) = -7.85284496695 A.U. after 8 cycles + more text + Maximum Force 0.000000 0.000450 YES + RMS Force 0.000000 0.000300 YES + more text +TO MONITOR:____________________________________________________________ + iteration, energy + +MANUALLY ADD TO CUP-GENERATED CLASS IN SCFaParser.java:________________ + + +//add to CUP$SCFaParser$actions +public ParseSCF2 parseSCF; + +//add to the constructor of CUP$SCFaParser$actions + parseSCF = new ParseSCF2(); + +*/ + +action code {: + //__________________________________ + public static boolean DEBUG = true; + private static JTable table; + private static final String tableLabel = "SCF Intermediate Results:"; +// private static String cycle = "0"; + + + public static JTable getTable() { + return table; + } + + public static String getTableLabel() { + return tableLabel; + } + +// } +:} + + + + +terminal FOUNDITER, SCFDONE, NSearch, Energ, MaxGrad, RmsGrad; +terminal Integer ITERATION; +terminal Float ENERGY, MGRAD, RGRAD; +non terminal startpt, scfintro, scfpat, scfcycle, cycle, grad1, grad2; + + + + +/* ___________ + The grammer */ + +startpt ::= scfintro + scfpat + SCFDONE + {: if (DEBUG) System.out.println("CUP:gopt: end of parse tree "); + table = new JTable(); + +// table = parseSCF.getTable(); + :} + ; + + + + +scfintro ::= + FOUNDITER + {: if (DEBUG) System.out.println("CUP:scfa: found the start of Iteration"); :} +; + +scfpat ::= scfpat scfcycle + {: if (DEBUG) System.out.println("CUP:scfa: in scfpat"); :} + | + scfcycle +; + +scfcycle ::= NSearch ITERATION:iter +{: //___________________________________________________________________ + if (DEBUG) System.out.println("CUP:scfa: ITERATION "+iter); + :} +cycle +; + + + + +cycle ::= Energ ENERGY:ener +{: //___________________________________________________________________ + if (DEBUG) System.out.println("CUP:scfa: ENERGY "+ener); + :} + ; http://git-wip-us.apache.org/repos/asf/airavata-sandbox/blob/4231ac35/datacat/cup_flex/scfa.flex ---------------------------------------------------------------------- diff --git a/datacat/cup_flex/scfa.flex b/datacat/cup_flex/scfa.flex new file mode 100644 index 0000000..0d3c83d --- /dev/null +++ b/datacat/cup_flex/scfa.flex @@ -0,0 +1,103 @@ +import java_cup.runtime.*; + +%% + +%class SCFaLexer +%public +%unicode +%cup +%cupdebug +%state ITER +%state ITER2 +%state ITER3 +%state INTVALUE +%state FLOATVALUE +%state FLOAT1 +%state FLOAT2 +%state IGNOREALL +%standalone +%8bit + +/* ___________________________________________ + Copied verbatim into generated lexer class: +*/ +%{ + public static boolean DEBUG = false; +%} + +LineTerminator = \r|\n|\r\n +InputCharacter = [^\r\n] +WhiteSpace = {LineTerminator} | [ \t\f] +Comment = {TraditionalComment} | {EndOfLineComment} | {DocumentationComment} +TraditionalComment = "/*" [^*] ~"*/" +EndOfLineComment = "//" {InputCharacter}* {LineTerminator} +DocumentationComment = "/**" {CommentContent} "*"+ "/" +CommentContent = ( [^*] | \*+ [^/*] )* /* adjust syntax font-coloring */ +Identifier = [:jletter:] [:jletterdigit:]* +dec_int_lit = 0 | [1-9][0-9]* +dec_int_id = [A-Za-z_][A-Za-z_0-9]* +DIGIT = [0-9] +FLOAT = [+|-]?{DIGIT}+"."{DIGIT}+ +INT = [+|-]?{DIGIT}+ +BOOL = [T|F] +EQ = "=" +STRING = [A-Z]+ +GRAB = [^(" "|\r|\n|\r\n| \t\f)]+ + +%% + +<YYINITIAL>{ + " shell SCF:" { + if (Settings.DEBUG) System.out.println("SCFaFlex: Found Shell SCF"); + yybegin(ITER); + return new Symbol(SCFaSym.FOUNDITER); + } +} + +<ITER>{ + "Cycle" { + if (Settings.DEBUG) System.out.println("SCFaFlex: Found the cycle number"); + yybegin(INTVALUE); + return new Symbol(SCFaSym.NSearch);} + + " E=" { + if (Settings.DEBUG) System.out.println("SCFaFlex: Found the energy"); + yybegin(FLOATVALUE); + return new Symbol(SCFaSym.Energ);} + "SCF Done: E(UHF) =" { + if (Settings.DEBUG) System.out.println("SCFaFlex: Done"); + yybegin(IGNOREALL); + return new Symbol(SCFaSym.SCFDONE);} + + "SCF Done: E(RHF) =" { + if (Settings.DEBUG) System.out.println("SCFaFlex: Found the energy"); + yybegin(IGNOREALL); + return new Symbol(SCFaSym.SCFDONE);} + .|\n {} + +} + + +<FLOATVALUE>{ + {FLOAT} { + if (Settings.DEBUG) System.out.println("SCFaFlex: Found in FLOATVALUE the energy"); + if (Settings.DEBUG) System.out.println(yytext()); + yybegin(ITER); + return new Symbol(SCFaSym.ENERGY, new Float(yytext()));} +} + + +<INTVALUE>{ + {INT} { + if (Settings.DEBUG) System.out.println("SCFaFlex: Found iteration"); + if (Settings.DEBUG) System.out.println(yytext()); + yybegin (ITER); + return new Symbol(SCFaSym.ITERATION, new Integer(yytext())); +} +} + +<IGNOREALL>{ + .|\n {} +} + +.|\n {} http://git-wip-us.apache.org/repos/asf/airavata-sandbox/blob/4231ac35/datacat/cup_flex/scfb.cup ---------------------------------------------------------------------- diff --git a/datacat/cup_flex/scfb.cup b/datacat/cup_flex/scfb.cup new file mode 100644 index 0000000..d4f6833 --- /dev/null +++ b/datacat/cup_flex/scfb.cup @@ -0,0 +1,115 @@ +import java_cup.runtime.*; +import javax.swing.*; +import java.util.*; + + + + +/* +MANUALLY ADD TO CUP-GENERATED CLASS IN SCFbParser.java:________________ + + //add to CUP$SCFbParser$actions + public ParseSCF2 parseSCF; + + //add to the constructor of CUP$SCFbParser$actions + parseSCF = new ParseSCF2(); + +*/ +action code {: + //__________________________________ + public static boolean DEBUG = true; + private static JTable table; + private static final String tableLabel = "SCF Final Results:"; + + public static JTable getTable() { + return table; + } + + public static String getTableLabel() { + return tableLabel; + } +:} + + + + +terminal FOUNDSCF, FOUNDLENX, CYCLE, PASS, IDIAG, ENERGY, DELTAE, DIIS, ATCYCLE, COEFF, TEE, GAP, NK, IS, IE, NO09, NV01, LTEF, GTEF, ERR, RMSDP, MAXDP, COLON, SCFDONE, ERHF, CONVG, S2, MINUSVT, AU, KE, PE, EE, EQUALS, DUMMY, LEAVE; +terminal String INT, LENXINT; +terminal String FLOAT; +non terminal Object startpt, scfintro, scfpat, scfcycle, floats, at, en, rms, co, scffinal; + + + + +/* ___________ + The grammer */ + +startpt ::= scfintro + scffinal + {: if (DEBUG) System.out.println("CUP:scfa: found scfintro scffinal"); + table = new JTable(); + table = parseSCF.getTable(); + :} + LEAVE + {: if (DEBUG) System.out.println("CUP:scfb: found LEAVE"); + :} + ; + + + + +scfintro ::= +FOUNDSCF +{: if (DEBUG) System.out.println("CUP:scfb: found SCF"); :} +FOUNDLENX LENXINT:i +{: if (DEBUG) System.out.println("CUP:scfb: LENX --> "+i); + :} +; + + + + +scffinal ::= +SCFDONE +{: if (DEBUG) System.out.println("CUP:scfb: scfdone "); :} +ERHF EQUALS FLOAT:e +{: //_____________________________________________________ +if (DEBUG) System.out.println("CUP:scfb: ERHF "+e); +parseSCF.putField("E(RHF)", e); + :} +AU INT:i DUMMY +{: //___________________________________________________ +if (DEBUG) System.out.println("CUP:scfb: AU "+i); +parseSCF.putField("AU", i); + :} +CONVG EQUALS FLOAT:c +{: //______________________________________________________ +if (DEBUG) System.out.println("CUP:scfb: CONVG "+c); +parseSCF.putField("CONVG", c); + :} +MINUSVT EQUALS FLOAT:m +{: //________________________________________________________ +if (DEBUG) System.out.println("CUP:scfb: MINUSVT "+m); +parseSCF.putField("-V/T", m); + :} +S2 EQUALS FLOAT:s2 +{: //____________________________________________________ +if (DEBUG) System.out.println("CUP:scfb: S2 "+s2); +parseSCF.putField("S2", s2); + :} +KE EQUALS FLOAT:ke +{: //____________________________________________________ +if (DEBUG) System.out.println("CUP:scfb: KE "+ke); +parseSCF.putField("KE", ke); + :} +PE EQUALS FLOAT:pe +{: //____________________________________________________ +if (DEBUG) System.out.println("CUP:scfb: PE "+pe); +parseSCF.putField("PE", pe); + :} +EE EQUALS FLOAT:ee +{: //____________________________________________________ +if (DEBUG) System.out.println("CUP:scfb: EE "+ee); +parseSCF.putField("EE", ee); + :} + ; http://git-wip-us.apache.org/repos/asf/airavata-sandbox/blob/4231ac35/datacat/cup_flex/scfb.flex ---------------------------------------------------------------------- diff --git a/datacat/cup_flex/scfb.flex b/datacat/cup_flex/scfb.flex new file mode 100644 index 0000000..1138c97 --- /dev/null +++ b/datacat/cup_flex/scfb.flex @@ -0,0 +1,156 @@ +import java_cup.runtime.*; + +%% + +%class SCFbLexer +%public +%unicode +%cup +%cupdebug +%state SCF1 +%state SCF2 +%state SCF3 +%state EQ3 +%state LENXVALUE +%state INTVALUE +%state FLOATVALUE +%state FLOATVALUE3 +%state IGNOREALL +%standalone +%8bit + +/* ___________________________________________ + Copied verbatim into generated lexer class: +*/ +%{ + public static boolean DEBUG = false; +%} + +LineTerminator = \r|\n|\r\n +InputCharacter = [^\r\n] +WhiteSpace = {LineTerminator} | [ \t\f] +Comment = {TraditionalComment} | {EndOfLineComment} | {DocumentationComment} +TraditionalComment = "/*" [^*] ~"*/" +EndOfLineComment = "//" {InputCharacter}* {LineTerminator} +DocumentationComment = "/**" {CommentContent} "*"+ "/" +CommentContent = ( [^*] | \*+ [^/*] )* /* adjust syntax font-coloring */ +Identifier = [:jletter:] [:jletterdigit:]* +dec_int_lit = 0 | [1-9][0-9]* +dec_int_id = [A-Za-z_][A-Za-z_0-9]* +DIGIT = [0-9] +FLOAT = [+|-]?{DIGIT}+"."{DIGIT}*(["D"|"d"|"E"|"e"]([+|-]?){DIGIT}+)? +INT = [+|-]?{DIGIT}+ +BOOL = [T|F] +EQ = "=" +STRING = [A-Z]+ +GRAB = [^(" "|\r|\n|\r\n| \t\f)]+ + +%% + +<YYINITIAL>{ + "Closed shell SCF:" { + yybegin(SCF1); + return new Symbol(SCFbSym.FOUNDSCF); + } + "open shell SCF:" { + yybegin(SCF1); + return new Symbol(SCFbSym.FOUNDSCF); + } + .|\n {} +} + +<SCF1>{ + "LenX=" { + yybegin(LENXVALUE); + return new Symbol(SCFbSym.FOUNDLENX); + } + .|\n {} +} + +<LENXVALUE>{ + {INT} { + yybegin(SCF2); + return new Symbol(SCFbSym.LENXINT, yytext()); + } +} + +<SCF2>{ + "SCF Done:" { + yybegin(SCF3); + return new Symbol(SCFbSym.SCFDONE); + } + .|\n {} +} + +<SCF3>{ + "E(RHF)" { + yybegin(EQ3); + return new Symbol(SCFbSym.ERHF); + } + "A.U. after" {return new Symbol(SCFbSym.AU);} + "cycles" {return new Symbol(SCFbSym.DUMMY);} + "Convg" { + yybegin(EQ3); + return new Symbol(SCFbSym.CONVG); + } + "-V/T" { + yybegin(EQ3); + return new Symbol(SCFbSym.MINUSVT); + } + "S**2" { + yybegin(EQ3); + return new Symbol(SCFbSym.S2); + } + "KE" { + yybegin(EQ3); + return new Symbol(SCFbSym.KE); + } + "PE" { + yybegin(EQ3); + return new Symbol(SCFbSym.PE); + } + "EE" { + yybegin(EQ3); + return new Symbol(SCFbSym.EE); + } + "Leave Link" { + yybegin(IGNOREALL); + return new Symbol(SCFbSym.LEAVE); + } + {INT} {return new Symbol(SCFbSym.INT, yytext());} + .|\n {} +} + +<INTVALUE>{ + {INT} { + yybegin(SCF2); + return new Symbol(SCFbSym.INT, yytext()); + } +} + +<FLOATVALUE>{ + {FLOAT} { + yybegin(SCF2); + return new Symbol(SCFbSym.FLOAT, yytext()); + } +} + +<EQ3>{ + {EQ} { + yybegin(FLOATVALUE3); + return new Symbol(SCFbSym.EQUALS); + } +} + +<FLOATVALUE3>{ + {FLOAT} { + yybegin(SCF3); + return new Symbol(SCFbSym.FLOAT, yytext()); + } +} + +<IGNOREALL>{ + .|\n {} +} + +.|\n {} http://git-wip-us.apache.org/repos/asf/airavata-sandbox/blob/4231ac35/datacat/cup_flex/transformation.flex ---------------------------------------------------------------------- diff --git a/datacat/cup_flex/transformation.flex b/datacat/cup_flex/transformation.flex new file mode 100644 index 0000000..655071f --- /dev/null +++ b/datacat/cup_flex/transformation.flex @@ -0,0 +1,124 @@ +/* Transformation Keyword + Last Update: 12/31/2000 + http://www.gaussian.com/00000480.htm +*/ + + + +%% + + + +/* ___________________________________________________ + The name of the generated Java class will be lexer. */ + +%class Transformation +%public +%unicode + +/* _______________________________________________________________ + Will switch to a CUP compatibility mode to interface with a CUP + generated parser. + +%cup +*/ + +/* ________________________________________________________________ + The current line number can be accessed with the variable yyline + and the current column number with the variable yycolumn. */ + +%line +%column +%standalone +%8bit + +/* ___________________________________________ + Copied verbatim into generated lexer class: */ + +%{ + public static boolean DEBUG = false; +%} + +/* ______ + Macros */ + +LineTerminator = \r|\n|\r\n +InputCharacter = [^\r\n] +WhiteSpace = {LineTerminator} | [ \t\f] + +/* ________ + Comments */ + +Comment = {TraditionalComment} | {EndOfLineComment} | {DocumentationComment} +TraditionalComment = "/*" [^*] ~"*/" +EndOfLineComment = "//" {InputCharacter}* {LineTerminator} +DocumentationComment = "/**" {CommentContent} "*"+ "/" +CommentContent = ( [^*] | \*+ [^/*] )* +Identifier = [:jletter:] [:jletterdigit:]* + +/* ________________________________________________________________ + A literal integer is is a number beginning with a number between + one and nine followed by zero or more numbers between + zero and nine or just a zero. + + A identifier integer is a word beginning a letter between A and Z, + a and z, or an underscore followed by zero or more letters between + A and Z, a and z, zero and nine, or an underscore. */ + +dec_int_lit = 0 | [1-9][0-9]* +dec_int_id = [A-Za-z_][A-Za-z_0-9]* +DIGIT = [0-9] +FLOAT = [+|-]?{DIGIT}+"."{DIGIT}*(["D"|"d"|"E"|"e"]([+|-]?){DIGIT}+)? +INT = [+|-]?{DIGIT}+ +BOOL = [T|F] +STRING = [A-Z]+ +GRAB = [^(" "|\r|\n|\r\n| \t\f)]+ + + + +%% + + +/* _________________________________________ + Integral Transformation Algorithm Options +*/ + +<YYINITIAL>{ + "Direct" {if (Settings.DEBUG) System.out.println(yytext()); + } + "InCore" {if (Settings.DEBUG) System.out.println(yytext()); + } + "FullDirect" {if (Settings.DEBUG) System.out.println(yytext()); + } + "SemiDirect" {if (Settings.DEBUG) System.out.println(yytext()); + } + "Conventional" {if (Settings.DEBUG) System.out.println(yytext()); + } + "Old2PDM" {if (Settings.DEBUG) System.out.println(yytext()); + } + "New2PDM" {if (Settings.DEBUG) System.out.println(yytext()); + } +} + + +/* __________________________ + Integral Selection Options +*/ + +<YYINITIAL>{ + "Full" {if (Settings.DEBUG) System.out.println(yytext()); + } + "IJAB" {if (Settings.DEBUG) System.out.println(yytext()); + } + "IAJB" {if (Settings.DEBUG) System.out.println(yytext()); + } + "IJKL" {if (Settings.DEBUG) System.out.println(yytext()); + } + "IJKA" {if (Settings.DEBUG) System.out.println(yytext()); + } + "IABC" {if (Settings.DEBUG) System.out.println(yytext()); + } +} + +.|\n {} + http://git-wip-us.apache.org/repos/asf/airavata-sandbox/blob/4231ac35/datacat/cup_flex/wavefunction.cup ---------------------------------------------------------------------- diff --git a/datacat/cup_flex/wavefunction.cup b/datacat/cup_flex/wavefunction.cup new file mode 100644 index 0000000..f40705d --- /dev/null +++ b/datacat/cup_flex/wavefunction.cup @@ -0,0 +1,62 @@ +import java_cup.runtime.*; +import javax.swing.*; +import java.util.*; +import java.io.*; + + + +/* +OUTPUT FORMAT:____________________________________________________________ +1NSERCH= 0 + more text + NSERCH= 0 ENERGY= -76.5352218 + more text + MAXIMUM GRADIENT = 0.2313886 RMS GRADIENT = 0.0944646 + more text +TO MONITOR:____________________________________________________________ + iteration, energy + +MANUALLY ADD TO CUP-GENERATED CLASS IN SCFaParser.java:________________ + + +//add to CUP$SCFaParser$actions +public ParseSCF2 parseSCF; + +//add to the constructor of CUP$SCFaParser$actions + parseSCF = new ParseSCF2(); + +*/ + +action code {: + //__________________________________ + public static boolean DEBUG = true; + +:} + + + + +terminal FOUNDITER, SCFDONE; +terminal RUNTYP, RUNTYP1; +non terminal startpt, scfintro, scfpat, scfcycle, en, grad1, grad2, en1; +non terminal String rtyp, rtyp1; + + + +/* ___________ + The grammer */ + +startpt ::= scfintro + {: if (DEBUG) System.out.println("CUP:gaussian: end of parse tree "); + + :} + ; + + + + +scfintro ::= + FOUNDITER RUNTYP + {: if (DEBUG) System.out.println("CUP:gaussian: found FOUNDITER "); :} + +;
