http://git-wip-us.apache.org/repos/asf/airavata-sandbox/blob/4231ac35/datacat/parsers/src/main/java/org/apache/airavata/datacat/parsers/gridchem/gnumatom/GNumAtomLexer.java
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diff --git 
a/datacat/parsers/src/main/java/org/apache/airavata/datacat/parsers/gridchem/gnumatom/GNumAtomLexer.java
 
b/datacat/parsers/src/main/java/org/apache/airavata/datacat/parsers/gridchem/gnumatom/GNumAtomLexer.java
new file mode 100644
index 0000000..005cfc3
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b/datacat/parsers/src/main/java/org/apache/airavata/datacat/parsers/gridchem/gnumatom/GNumAtomLexer.java
@@ -0,0 +1,672 @@
+/*
+*
+* Licensed to the Apache Software Foundation (ASF) under one
+* or more contributor license agreements.  See the NOTICE file
+* distributed with this work for additional information
+* regarding copyright ownership.  The ASF licenses this file
+* to you under the Apache License, Version 2.0 (the
+* "License"); you may not use this file except in compliance
+* with the License.  You may obtain a copy of the License at
+*
+*   http://www.apache.org/licenses/LICENSE-2.0
+*
+* Unless required by applicable law or agreed to in writing,
+* software distributed under the License is distributed on an
+* "AS IS" BASIS, WITHOUT WARRANTIES OR CONDITIONS OF ANY
+* KIND, either express or implied.  See the License for the
+* specific language governing permissions and limitations
+* under the License.
+*
+*/
+package org.apache.airavata.datacat.parsers.gridchem.gnumatom;/* The following 
code was generated by JFlex 1.4.3 on 9/11/14 5:20 PM */
+
+import java_cup.runtime.Symbol;
+import org.apache.airavata.datacat.parsers.gridchem.Settings;
+
+import java.io.FileOutputStream;
+import java.io.IOException;
+import java.io.PrintStream;
+
+
+/**
+ * This class is a scanner generated by 
+ * <a href="http://www.jflex.de/";>JFlex</a> 1.4.3
+ * on 9/11/14 5:20 PM from the specification file
+ * <tt>gnumatom.flex</tt>
+ */
+public class GNumAtomLexer implements java_cup.runtime.Scanner {
+
+  /** This character denotes the end of file */
+  public static final int YYEOF = -1;
+
+  /** initial size of the lookahead buffer */
+  private static final int ZZ_BUFFERSIZE = 16384;
+
+  /** lexical states */
+  public static final int IGNOREALL = 6;
+  public static final int ITER1 = 4;
+  public static final int YYINITIAL = 0;
+  public static final int ITER = 2;
+
+  /**
+   * ZZ_LEXSTATE[l] is the state in the DFA for the lexical state l
+   * ZZ_LEXSTATE[l+1] is the state in the DFA for the lexical state l
+   *                  at the beginning of a line
+   * l is of the form l = 2*k, k a non negative integer
+   */
+  private static final int ZZ_LEXSTATE[] = { 
+     0,  0,  1,  1,  2,  2,  2, 2
+  };
+
+  /** 
+   * Translates characters to character classes
+   */
+  private static final char [] ZZ_CMAP = {
+     0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0, 
+     0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0, 
+     9,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0, 
+     1,  2,  2,  2,  2,  2,  2,  2,  2,  2,  0,  0,  0,  4,  0,  0, 
+     0,  7, 13,  0,  0, 14,  3,  0,  0,  0,  0,  0,  8, 12, 10,  6, 
+     0,  0, 15, 16,  5, 11,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0, 
+     0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0, 
+     0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0, 
+     0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0, 
+     0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0, 
+     0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0, 
+     0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0, 
+     0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0, 
+     0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0, 
+     0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0, 
+     0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0
+  };
+
+  /** 
+   * Translates DFA states to action switch labels.
+   */
+  private static final int [] ZZ_ACTION = zzUnpackAction();
+
+  private static final String ZZ_ACTION_PACKED_0 =
+    "\3\0\2\1\2\2\54\0\1\3";
+
+  private static int [] zzUnpackAction() {
+    int [] result = new int[52];
+    int offset = 0;
+    offset = zzUnpackAction(ZZ_ACTION_PACKED_0, offset, result);
+    return result;
+  }
+
+  private static int zzUnpackAction(String packed, int offset, int [] result) {
+    int i = 0;       /* index in packed string  */
+    int j = offset;  /* index in unpacked array */
+    int l = packed.length();
+    while (i < l) {
+      int count = packed.charAt(i++);
+      int value = packed.charAt(i++);
+      do result[j++] = value; while (--count > 0);
+    }
+    return j;
+  }
+
+
+  /** 
+   * Translates a state to a row index in the transition table
+   */
+  private static final int [] ZZ_ROWMAP = zzUnpackRowMap();
+
+  private static final String ZZ_ROWMAP_PACKED_0 =
+    "\0\0\0\21\0\42\0\63\0\104\0\63\0\125\0\146"+
+    "\0\167\0\210\0\231\0\252\0\273\0\314\0\335\0\356"+
+    "\0\377\0\u0110\0\u0121\0\u0132\0\u0143\0\u0154\0\u0165\0\u0176"+
+    "\0\u0187\0\u0198\0\u01a9\0\u01ba\0\u01cb\0\u01dc\0\u01ed\0\u01fe"+
+    "\0\u020f\0\u0220\0\u0231\0\u0242\0\u0253\0\u0264\0\u0275\0\u0286"+
+    "\0\u0297\0\u02a8\0\u02b9\0\u02ca\0\u02db\0\u02ec\0\u02fd\0\u030e"+
+    "\0\u031f\0\u0330\0\u0341\0\63";
+
+  private static int [] zzUnpackRowMap() {
+    int [] result = new int[52];
+    int offset = 0;
+    offset = zzUnpackRowMap(ZZ_ROWMAP_PACKED_0, offset, result);
+    return result;
+  }
+
+  private static int zzUnpackRowMap(String packed, int offset, int [] result) {
+    int i = 0;  /* index in packed string  */
+    int j = offset;  /* index in unpacked array */
+    int l = packed.length();
+    while (i < l) {
+      int high = packed.charAt(i++) << 16;
+      result[j++] = high | packed.charAt(i++);
+    }
+    return j;
+  }
+
+  /** 
+   * The transition table of the DFA
+   */
+  private static final int [] ZZ_TRANS = zzUnpackTrans();
+
+  private static final String ZZ_TRANS_PACKED_0 =
+    "\5\4\1\5\14\4\1\6\1\7\37\4\27\0\1\10"+
+    "\13\0\2\7\23\0\1\11\22\0\1\12\21\0\1\13"+
+    "\21\0\1\14\21\0\1\15\21\0\1\16\21\0\1\17"+
+    "\21\0\1\20\21\0\1\21\21\0\1\22\12\0\1\23"+
+    "\15\0\1\24\15\0\1\25\26\0\1\26\16\0\1\27"+
+    "\16\0\1\30\21\0\1\31\26\0\1\32\24\0\1\33"+
+    "\11\0\1\34\20\0\1\35\20\0\1\36\20\0\1\37"+
+    "\20\0\1\40\20\0\1\41\20\0\1\42\20\0\1\43"+
+    "\20\0\1\44\20\0\1\45\20\0\1\46\20\0\1\47"+
+    "\20\0\1\50\20\0\1\51\20\0\1\52\20\0\1\53"+
+    "\20\0\1\54\20\0\1\55\20\0\1\56\20\0\1\57"+
+    "\20\0\1\60\20\0\1\61\20\0\1\62\20\0\1\63"+
+    "\13\0\1\64\14\0";
+
+  private static int [] zzUnpackTrans() {
+    int [] result = new int[850];
+    int offset = 0;
+    offset = zzUnpackTrans(ZZ_TRANS_PACKED_0, offset, result);
+    return result;
+  }
+
+  private static int zzUnpackTrans(String packed, int offset, int [] result) {
+    int i = 0;       /* index in packed string  */
+    int j = offset;  /* index in unpacked array */
+    int l = packed.length();
+    while (i < l) {
+      int count = packed.charAt(i++);
+      int value = packed.charAt(i++);
+      value--;
+      do result[j++] = value; while (--count > 0);
+    }
+    return j;
+  }
+
+
+  /* error codes */
+  private static final int ZZ_UNKNOWN_ERROR = 0;
+  private static final int ZZ_NO_MATCH = 1;
+  private static final int ZZ_PUSHBACK_2BIG = 2;
+
+  /* error messages for the codes above */
+  private static final String ZZ_ERROR_MSG[] = {
+    "Unkown internal scanner error",
+    "Error: could not match input",
+    "Error: pushback value was too large"
+  };
+
+  /**
+   * ZZ_ATTRIBUTE[aState] contains the attributes of state <code>aState</code>
+   */
+  private static final int [] ZZ_ATTRIBUTE = zzUnpackAttribute();
+
+  private static final String ZZ_ATTRIBUTE_PACKED_0 =
+    "\3\0\1\11\1\1\1\11\1\1\54\0\1\11";
+
+  private static int [] zzUnpackAttribute() {
+    int [] result = new int[52];
+    int offset = 0;
+    offset = zzUnpackAttribute(ZZ_ATTRIBUTE_PACKED_0, offset, result);
+    return result;
+  }
+
+  private static int zzUnpackAttribute(String packed, int offset, int [] 
result) {
+    int i = 0;       /* index in packed string  */
+    int j = offset;  /* index in unpacked array */
+    int l = packed.length();
+    while (i < l) {
+      int count = packed.charAt(i++);
+      int value = packed.charAt(i++);
+      do result[j++] = value; while (--count > 0);
+    }
+    return j;
+  }
+
+  /** the input device */
+  private java.io.Reader zzReader;
+
+  /** the current state of the DFA */
+  private int zzState;
+
+  /** the current lexical state */
+  private int zzLexicalState = YYINITIAL;
+
+  /** this buffer contains the current text to be matched and is
+      the source of the yytext() string */
+  private char zzBuffer[] = new char[ZZ_BUFFERSIZE];
+
+  /** the textposition at the last accepting state */
+  private int zzMarkedPos;
+
+  /** the current text position in the buffer */
+  private int zzCurrentPos;
+
+  /** startRead marks the beginning of the yytext() string in the buffer */
+  private int zzStartRead;
+
+  /** endRead marks the last character in the buffer, that has been read
+      from input */
+  private int zzEndRead;
+
+  /** number of newlines encountered up to the start of the matched text */
+  private int yyline;
+
+  /** the number of characters up to the start of the matched text */
+  private int yychar;
+
+  /**
+   * the number of characters from the last newline up to the start of the 
+   * matched text
+   */
+  private int yycolumn;
+
+  /** 
+   * zzAtBOL == true <=> the scanner is currently at the beginning of a line
+   */
+  private boolean zzAtBOL = true;
+
+  /** zzAtEOF == true <=> the scanner is at the EOF */
+  private boolean zzAtEOF;
+
+  /** denotes if the user-EOF-code has already been executed */
+  private boolean zzEOFDone;
+
+  /* user code: */
+  public static boolean DEBUG = false;
+
+
+  /**
+   * Creates a new scanner
+   * There is also a java.io.InputStream version of this constructor.
+   *
+   * @param   in  the java.io.Reader to read input from.
+   */
+  public GNumAtomLexer(java.io.Reader in) {
+    this.zzReader = in;
+  }
+
+  /**
+   * Creates a new scanner.
+   * There is also java.io.Reader version of this constructor.
+   *
+   * @param   in  the java.io.Inputstream to read input from.
+   */
+  public GNumAtomLexer(java.io.InputStream in) {
+    this(new java.io.InputStreamReader(in));
+  }
+
+
+  /**
+   * Refills the input buffer.
+   *
+   * @return      <code>false</code>, iff there was new input.
+   * 
+   * @exception   java.io.IOException  if any I/O-Error occurs
+   */
+  private boolean zzRefill() throws java.io.IOException {
+
+    /* first: make room (if you can) */
+    if (zzStartRead > 0) {
+      System.arraycopy(zzBuffer, zzStartRead,
+                       zzBuffer, 0,
+                       zzEndRead-zzStartRead);
+
+      /* translate stored positions */
+      zzEndRead-= zzStartRead;
+      zzCurrentPos-= zzStartRead;
+      zzMarkedPos-= zzStartRead;
+      zzStartRead = 0;
+    }
+
+    /* is the buffer big enough? */
+    if (zzCurrentPos >= zzBuffer.length) {
+      /* if not: blow it up */
+      char newBuffer[] = new char[zzCurrentPos*2];
+      System.arraycopy(zzBuffer, 0, newBuffer, 0, zzBuffer.length);
+      zzBuffer = newBuffer;
+    }
+
+    /* finally: fill the buffer with new input */
+    int numRead = zzReader.read(zzBuffer, zzEndRead,
+                                            zzBuffer.length-zzEndRead);
+
+    if (numRead > 0) {
+      zzEndRead+= numRead;
+      return false;
+    }
+    // unlikely but not impossible: read 0 characters, but not at end of 
stream    
+    if (numRead == 0) {
+      int c = zzReader.read();
+      if (c == -1) {
+        return true;
+      } else {
+        zzBuffer[zzEndRead++] = (char) c;
+        return false;
+      }     
+    }
+
+       // numRead < 0
+    return true;
+  }
+
+    
+  /**
+   * Closes the input stream.
+   */
+  public final void yyclose() throws java.io.IOException {
+    zzAtEOF = true;            /* indicate end of file */
+    zzEndRead = zzStartRead;  /* invalidate buffer    */
+
+    if (zzReader != null)
+      zzReader.close();
+  }
+
+
+  /**
+   * Resets the scanner to read from a new input stream.
+   * Does not close the old reader.
+   *
+   * All internal variables are reset, the old input stream 
+   * <b>cannot</b> be reused (internal buffer is discarded and lost).
+   * Lexical state is set to <tt>ZZ_INITIAL</tt>.
+   *
+   * @param reader   the new input stream 
+   */
+  public final void yyreset(java.io.Reader reader) {
+    zzReader = reader;
+    zzAtBOL  = true;
+    zzAtEOF  = false;
+    zzEOFDone = false;
+    zzEndRead = zzStartRead = 0;
+    zzCurrentPos = zzMarkedPos = 0;
+    yyline = yychar = yycolumn = 0;
+    zzLexicalState = YYINITIAL;
+  }
+
+
+  /**
+   * Returns the current lexical state.
+   */
+  public final int yystate() {
+    return zzLexicalState;
+  }
+
+
+  /**
+   * Enters a new lexical state
+   *
+   * @param newState the new lexical state
+   */
+  public final void yybegin(int newState) {
+    zzLexicalState = newState;
+  }
+
+
+  /**
+   * Returns the text matched by the current regular expression.
+   */
+  public final String yytext() {
+    return new String( zzBuffer, zzStartRead, zzMarkedPos-zzStartRead );
+  }
+
+
+  /**
+   * Returns the character at position <tt>pos</tt> from the 
+   * matched text. 
+   * 
+   * It is equivalent to yytext().charAt(pos), but faster
+   *
+   * @param pos the position of the character to fetch. 
+   *            A value from 0 to yylength()-1.
+   *
+   * @return the character at position pos
+   */
+  public final char yycharat(int pos) {
+    return zzBuffer[zzStartRead+pos];
+  }
+
+
+  /**
+   * Returns the length of the matched text region.
+   */
+  public final int yylength() {
+    return zzMarkedPos-zzStartRead;
+  }
+
+
+  /**
+   * Reports an error that occured while scanning.
+   *
+   * In a wellformed scanner (no or only correct usage of 
+   * yypushback(int) and a match-all fallback rule) this method 
+   * will only be called with things that "Can't Possibly Happen".
+   * If this method is called, something is seriously wrong
+   * (e.g. a JFlex bug producing a faulty scanner etc.).
+   *
+   * Usual syntax/scanner level error handling should be done
+   * in error fallback rules.
+   *
+   * @param   errorCode  the code of the errormessage to display
+   */
+  private void zzScanError(int errorCode) {
+    String message;
+    try {
+      message = ZZ_ERROR_MSG[errorCode];
+    }
+    catch (ArrayIndexOutOfBoundsException e) {
+      message = ZZ_ERROR_MSG[ZZ_UNKNOWN_ERROR];
+    }
+
+    throw new Error(message);
+  } 
+
+
+  /**
+   * Pushes the specified amount of characters back into the input stream.
+   *
+   * They will be read again by then next call of the scanning method
+   *
+   * @param number  the number of characters to be read again.
+   *                This number must not be greater than yylength()!
+   */
+  public void yypushback(int number)  {
+    if ( number > yylength() )
+      zzScanError(ZZ_PUSHBACK_2BIG);
+
+    zzMarkedPos -= number;
+  }
+
+
+  /**
+   * Contains user EOF-code, which will be executed exactly once,
+   * when the end of file is reached
+   */
+  private void zzDoEOF() throws java.io.IOException {
+    if (!zzEOFDone) {
+      zzEOFDone = true;
+      yyclose();
+    }
+  }
+
+
+  /**
+   * Resumes scanning until the next regular expression is matched,
+   * the end of input is encountered or an I/O-Error occurs.
+   *
+   * @return      the next token
+   * @exception   java.io.IOException  if any I/O-Error occurs
+   */
+  public java_cup.runtime.Symbol next_token() throws java.io.IOException {
+    int zzInput;
+    int zzAction;
+
+    // cached fields:
+    int zzCurrentPosL;
+    int zzMarkedPosL;
+    int zzEndReadL = zzEndRead;
+    char [] zzBufferL = zzBuffer;
+    char [] zzCMapL = ZZ_CMAP;
+
+    int [] zzTransL = ZZ_TRANS;
+    int [] zzRowMapL = ZZ_ROWMAP;
+    int [] zzAttrL = ZZ_ATTRIBUTE;
+
+    while (true) {
+      zzMarkedPosL = zzMarkedPos;
+
+      zzAction = -1;
+
+      zzCurrentPosL = zzCurrentPos = zzStartRead = zzMarkedPosL;
+  
+      zzState = ZZ_LEXSTATE[zzLexicalState];
+
+
+      zzForAction: {
+        while (true) {
+    
+          if (zzCurrentPosL < zzEndReadL)
+            zzInput = zzBufferL[zzCurrentPosL++];
+          else if (zzAtEOF) {
+            zzInput = YYEOF;
+            break zzForAction;
+          }
+          else {
+            // store back cached positions
+            zzCurrentPos  = zzCurrentPosL;
+            zzMarkedPos   = zzMarkedPosL;
+            boolean eof = zzRefill();
+            // get translated positions and possibly new buffer
+            zzCurrentPosL  = zzCurrentPos;
+            zzMarkedPosL   = zzMarkedPos;
+            zzBufferL      = zzBuffer;
+            zzEndReadL     = zzEndRead;
+            if (eof) {
+              zzInput = YYEOF;
+              break zzForAction;
+            }
+            else {
+              zzInput = zzBufferL[zzCurrentPosL++];
+            }
+          }
+          int zzNext = zzTransL[ zzRowMapL[zzState] + zzCMapL[zzInput] ];
+          if (zzNext == -1) break zzForAction;
+          zzState = zzNext;
+
+          int zzAttributes = zzAttrL[zzState];
+          if ( (zzAttributes & 1) == 1 ) {
+            zzAction = zzState;
+            zzMarkedPosL = zzCurrentPosL;
+            if ( (zzAttributes & 8) == 8 ) break zzForAction;
+          }
+
+        }
+      }
+
+      // store back cached position
+      zzMarkedPos = zzMarkedPosL;
+
+      switch (zzAction < 0 ? zzAction : ZZ_ACTION[zzAction]) {
+        case 2: 
+          { if  (Settings.DEBUG) System.out.println("GNumAtomFlex: Found total 
# of atoms ");
+   if (Settings.DEBUG) System.out.println(yytext());
+ try{
+     PrintStream temp = new PrintStream(new FileOutputStream("runtype2"));
+     temp.print(yytext());
+     System.out.println(yytext());}
+   catch (IOException ie){ System.out.println("Error in Gaussian Lexer");}
+
+     yybegin(IGNOREALL);
+     return new Symbol(GNumAtomSym.RUNTYP);
+          }
+        case 4: break;
+        case 3: 
+          { if (Settings.DEBUG) System.out.println("GNumAtomFlex: Found Gamess 
Version");
+           yybegin(ITER);
+          return new Symbol(GNumAtomSym.FOUNDITER);
+          }
+        case 5: break;
+        case 1: 
+          { 
+          }
+        case 6: break;
+        default: 
+          if (zzInput == YYEOF && zzStartRead == zzCurrentPos) {
+            zzAtEOF = true;
+            zzDoEOF();
+              { return new java_cup.runtime.Symbol(GNumAtomSym.EOF); }
+          } 
+          else {
+            zzScanError(ZZ_NO_MATCH);
+          }
+      }
+    }
+  }
+
+  /**
+   * Converts an int token code into the name of the
+   * token by reflection on the cup symbol class/interface sym
+   *
+   * This code was contributed by Karl Meissner <[email protected]>
+   */
+  private String getTokenName(int token) {
+    try {
+      java.lang.reflect.Field [] classFields = GNumAtomSym.class.getFields();
+      for (int i = 0; i < classFields.length; i++) {
+        if (classFields[i].getInt(null) == token) {
+          return classFields[i].getName();
+        }
+      }
+    } catch (Exception e) {
+      e.printStackTrace(System.err);
+    }
+
+    return "UNKNOWN TOKEN";
+  }
+
+  /**
+   * Same as next_token but also prints the token to standard out
+   * for debugging.
+   *
+   * This code was contributed by Karl Meissner <[email protected]>
+   */
+  public java_cup.runtime.Symbol debug_next_token() throws java.io.IOException 
{
+    java_cup.runtime.Symbol s = next_token();
+    System.out.println( " --"+ yytext() + "--" + getTokenName(s.sym) + "--");
+    return s;
+  }
+
+  /**
+   * Runs the scanner on input files.
+   *
+   * This is a standalone scanner, it will print any unmatched
+   * text to System.out unchanged.
+   *
+   * @param argv   the command line, contains the filenames to run
+   *               the scanner on.
+   */
+  public static void main(String argv[]) {
+    if (argv.length == 0) {
+      System.out.println("Usage : java GNumAtomLexer <inputfile>");
+    }
+    else {
+      for (int i = 0; i < argv.length; i++) {
+        GNumAtomLexer scanner = null;
+        try {
+          scanner = new GNumAtomLexer( new java.io.FileReader(argv[i]) );
+          while ( !scanner.zzAtEOF ) scanner.next_token();
+        }
+        catch (java.io.FileNotFoundException e) {
+          System.out.println("File not found : \""+argv[i]+"\"");
+        }
+        catch (java.io.IOException e) {
+          System.out.println("IO error scanning file \""+argv[i]+"\"");
+          System.out.println(e);
+        }
+        catch (Exception e) {
+          System.out.println("Unexpected exception:");
+          e.printStackTrace();
+        }
+      }
+    }
+  }
+
+
+}

http://git-wip-us.apache.org/repos/asf/airavata-sandbox/blob/4231ac35/datacat/parsers/src/main/java/org/apache/airavata/datacat/parsers/gridchem/gnumatom/GNumAtomParser.java
----------------------------------------------------------------------
diff --git 
a/datacat/parsers/src/main/java/org/apache/airavata/datacat/parsers/gridchem/gnumatom/GNumAtomParser.java
 
b/datacat/parsers/src/main/java/org/apache/airavata/datacat/parsers/gridchem/gnumatom/GNumAtomParser.java
new file mode 100644
index 0000000..1bc1766
--- /dev/null
+++ 
b/datacat/parsers/src/main/java/org/apache/airavata/datacat/parsers/gridchem/gnumatom/GNumAtomParser.java
@@ -0,0 +1,190 @@
+/*
+*
+* Licensed to the Apache Software Foundation (ASF) under one
+* or more contributor license agreements.  See the NOTICE file
+* distributed with this work for additional information
+* regarding copyright ownership.  The ASF licenses this file
+* to you under the Apache License, Version 2.0 (the
+* "License"); you may not use this file except in compliance
+* with the License.  You may obtain a copy of the License at
+*
+*   http://www.apache.org/licenses/LICENSE-2.0
+*
+* Unless required by applicable law or agreed to in writing,
+* software distributed under the License is distributed on an
+* "AS IS" BASIS, WITHOUT WARRANTIES OR CONDITIONS OF ANY
+* KIND, either express or implied.  See the License for the
+* specific language governing permissions and limitations
+* under the License.
+*
+*/
+package org.apache.airavata.datacat.parsers.gridchem.gnumatom;
+
+
+import java_cup.runtime.lr_parser;
+import org.apache.airavata.datacat.parsers.gridchem.GridChemQueueParser;
+
+import java.io.FileReader;
+import java.util.HashMap;
+
+
+public class GNumAtomParser extends java_cup.runtime.lr_parser implements 
GridChemQueueParser{
+
+  /** Default constructor. */
+  public GNumAtomParser() {super();}
+
+  /** Constructor which sets the default scanner. */
+  public GNumAtomParser(java_cup.runtime.Scanner s) {super(s);}
+
+    /**
+     * Constructor which uses a file reader.
+     */
+    public GNumAtomParser(final FileReader fileReader) {
+        super(new GNumAtomLexer(fileReader));
+    }
+
+
+    /** Production table. */
+  protected static final short _production_table[][] = 
+    lr_parser.unpackFromStrings(new String[]{
+            "\000\003\000\002\003\003\000\002\002\004\000\002\004" +
+                    "\004"});
+
+  /** Access to production table. */
+  public short[][] production_table() {return _production_table;}
+
+  /** Parse-action table. */
+  protected static final short[][] _action_table = 
+    lr_parser.unpackFromStrings(new String[]{
+            "\000\006\000\004\004\005\001\002\000\004\002\001\001" +
+                    "\002\000\004\006\010\001\002\000\004\002\007\001\002" +
+                    "\000\004\002\000\001\002\000\004\002\uffff\001\002"});
+
+  /** Access to parse-action table. */
+  public short[][] action_table() {return _action_table;}
+
+  /** <code>reduce_goto</code> table. */
+  protected static final short[][] _reduce_table = 
+    lr_parser.unpackFromStrings(new String[]{
+            "\000\006\000\006\003\005\004\003\001\001\000\002\001" +
+                    "\001\000\002\001\001\000\002\001\001\000\002\001\001" +
+                    "\000\002\001\001"});
+
+  /** Access to <code>reduce_goto</code> table. */
+  public short[][] reduce_table() {return _reduce_table;}
+
+  /** Instance of action encapsulation class. */
+  protected CUP$parser$actions action_obj;
+
+    @Override
+    public HashMap<String, String> getParsedData() throws Exception {
+        parse();
+        return null;
+    }
+
+
+
+    /** Action encapsulation object initializer. */
+  protected void init_actions()
+    {
+      action_obj = new CUP$parser$actions(this);
+    }
+
+  /** Invoke a user supplied parse action. */
+  public java_cup.runtime.Symbol do_action(
+    int                        act_num,
+    java_cup.runtime.lr_parser parser,
+    java.util.Stack            stack,
+    int                        top)
+    throws java.lang.Exception
+  {
+    /* call code in generated class */
+    return action_obj.CUP$parser$do_action(act_num, parser, stack, top);
+  }
+
+  /** Indicates start state. */
+  public int start_state() {return 0;}
+  /** Indicates start production. */
+  public int start_production() {return 1;}
+
+  /** <code>EOF</code> Symbol index. */
+  public int EOF_sym() {return 0;}
+
+  /** <code>error</code> Symbol index. */
+  public int error_sym() {return 1;}
+
+
+}
+
+/** Cup generated class to encapsulate user supplied action code.*/
+class CUP$parser$actions {
+
+ 
+  //__________________________________
+  public static boolean DEBUG = true;
+ 
+
+  private final GNumAtomParser GNumAtomParser;
+
+  /** Constructor */
+  CUP$parser$actions(GNumAtomParser GNumAtomParser) {
+    this.GNumAtomParser = GNumAtomParser;
+  }
+
+  /** Method with the actual generated action code. */
+  public final java_cup.runtime.Symbol CUP$parser$do_action(
+    int                        CUP$parser$act_num,
+    java_cup.runtime.lr_parser CUP$parser$parser,
+    java.util.Stack            CUP$parser$stack,
+    int                        CUP$parser$top)
+    throws java.lang.Exception
+    {
+      /* Symbol object for return from actions */
+      java_cup.runtime.Symbol CUP$parser$result;
+
+      /* select the action based on the action number */
+      switch (CUP$parser$act_num)
+        {
+          /*. . . . . . . . . . . . . . . . . . . .*/
+          case 2: // scfintro ::= FOUNDITER RUNTYP 
+            {
+              Object RESULT = null;
+                if (DEBUG) System.out.println("CUP:GNUMatom:  found FOUNDITER 
"); 
+              CUP$parser$result = new java_cup.runtime.Symbol(2/*scfintro*/, 
((java_cup.runtime.Symbol)CUP$parser$stack.elementAt(CUP$parser$top-1)).left, 
((java_cup.runtime.Symbol)CUP$parser$stack.elementAt(CUP$parser$top-0)).right, 
RESULT);
+            }
+          return CUP$parser$result;
+
+          /*. . . . . . . . . . . . . . . . . . . .*/
+          case 1: // $START ::= startpt EOF 
+            {
+              Object RESULT = null;
+               int start_valleft = 
((java_cup.runtime.Symbol)CUP$parser$stack.elementAt(CUP$parser$top-1)).left;
+               int start_valright = 
((java_cup.runtime.Symbol)CUP$parser$stack.elementAt(CUP$parser$top-1)).right;
+               Object start_val = (Object)((java_cup.runtime.Symbol) 
CUP$parser$stack.elementAt(CUP$parser$top-1)).value;
+               RESULT = start_val;
+              CUP$parser$result = new java_cup.runtime.Symbol(0/*$START*/, 
((java_cup.runtime.Symbol)CUP$parser$stack.elementAt(CUP$parser$top-1)).left, 
((java_cup.runtime.Symbol)CUP$parser$stack.elementAt(CUP$parser$top-0)).right, 
RESULT);
+            }
+          /* ACCEPT */
+          CUP$parser$parser.done_parsing();
+          return CUP$parser$result;
+
+          /*. . . . . . . . . . . . . . . . . . . .*/
+          case 0: // startpt ::= scfintro 
+            {
+              Object RESULT = null;
+                if (DEBUG) System.out.println("CUP:GNUMatom:  end of parse 
tree "); 
+       
+            
+              CUP$parser$result = new java_cup.runtime.Symbol(1/*startpt*/, 
((java_cup.runtime.Symbol)CUP$parser$stack.elementAt(CUP$parser$top-0)).left, 
((java_cup.runtime.Symbol)CUP$parser$stack.elementAt(CUP$parser$top-0)).right, 
RESULT);
+            }
+          return CUP$parser$result;
+
+          /* . . . . . .*/
+          default:
+            throw new Exception(
+               "Invalid action number found in internal parse table");
+
+        }
+    }
+}
+

http://git-wip-us.apache.org/repos/asf/airavata-sandbox/blob/4231ac35/datacat/parsers/src/main/java/org/apache/airavata/datacat/parsers/gridchem/gnumatom/GNumAtomSym.java
----------------------------------------------------------------------
diff --git 
a/datacat/parsers/src/main/java/org/apache/airavata/datacat/parsers/gridchem/gnumatom/GNumAtomSym.java
 
b/datacat/parsers/src/main/java/org/apache/airavata/datacat/parsers/gridchem/gnumatom/GNumAtomSym.java
new file mode 100644
index 0000000..6398808
--- /dev/null
+++ 
b/datacat/parsers/src/main/java/org/apache/airavata/datacat/parsers/gridchem/gnumatom/GNumAtomSym.java
@@ -0,0 +1,37 @@
+/*
+*
+* Licensed to the Apache Software Foundation (ASF) under one
+* or more contributor license agreements.  See the NOTICE file
+* distributed with this work for additional information
+* regarding copyright ownership.  The ASF licenses this file
+* to you under the Apache License, Version 2.0 (the
+* "License"); you may not use this file except in compliance
+* with the License.  You may obtain a copy of the License at
+*
+*   http://www.apache.org/licenses/LICENSE-2.0
+*
+* Unless required by applicable law or agreed to in writing,
+* software distributed under the License is distributed on an
+* "AS IS" BASIS, WITHOUT WARRANTIES OR CONDITIONS OF ANY
+* KIND, either express or implied.  See the License for the
+* specific language governing permissions and limitations
+* under the License.
+*
+*/
+package org.apache.airavata.datacat.parsers.gridchem.gnumatom;
+//----------------------------------------------------
+// The following code was generated by CUP v0.10k
+// Thu Sep 11 17:20:46 IST 2014
+//----------------------------------------------------
+
+/** CUP generated class containing symbol constants. */
+public class GNumAtomSym {
+  /* terminals */
+  public static final int RUNTYP = 4;
+  public static final int SCFDONE = 3;
+  public static final int error = 1;
+  public static final int FOUNDITER = 2;
+  public static final int RUNTYP1 = 5;
+  public static final int EOF = 0;
+}
+

http://git-wip-us.apache.org/repos/asf/airavata-sandbox/blob/4231ac35/datacat/parsers/src/main/java/org/apache/airavata/datacat/parsers/gridchem/gopt/GOPTLexer.java
----------------------------------------------------------------------
diff --git 
a/datacat/parsers/src/main/java/org/apache/airavata/datacat/parsers/gridchem/gopt/GOPTLexer.java
 
b/datacat/parsers/src/main/java/org/apache/airavata/datacat/parsers/gridchem/gopt/GOPTLexer.java
new file mode 100644
index 0000000..017b6bb
--- /dev/null
+++ 
b/datacat/parsers/src/main/java/org/apache/airavata/datacat/parsers/gridchem/gopt/GOPTLexer.java
@@ -0,0 +1,797 @@
+/*
+*
+* Licensed to the Apache Software Foundation (ASF) under one
+* or more contributor license agreements.  See the NOTICE file
+* distributed with this work for additional information
+* regarding copyright ownership.  The ASF licenses this file
+* to you under the Apache License, Version 2.0 (the
+* "License"); you may not use this file except in compliance
+* with the License.  You may obtain a copy of the License at
+*
+*   http://www.apache.org/licenses/LICENSE-2.0
+*
+* Unless required by applicable law or agreed to in writing,
+* software distributed under the License is distributed on an
+* "AS IS" BASIS, WITHOUT WARRANTIES OR CONDITIONS OF ANY
+* KIND, either express or implied.  See the License for the
+* specific language governing permissions and limitations
+* under the License.
+*
+*/
+package org.apache.airavata.datacat.parsers.gridchem.gopt;/* The following 
code was generated by JFlex 1.4.3 on 9/11/14 5:41 PM */
+
+
+
+import java_cup.runtime.Symbol;
+import org.apache.airavata.datacat.parsers.gridchem.Settings;
+
+
+/**
+ * This class is a scanner generated by 
+ * <a href="http://www.jflex.de/";>JFlex</a> 1.4.3
+ * on 9/11/14 5:41 PM from the specification file
+ * <tt>gopt.flex</tt>
+ */
+public class GOPTLexer implements java_cup.runtime.Scanner {
+
+  /** This character denotes the end of file */
+  public static final int YYEOF = -1;
+
+  /** initial size of the lookahead buffer */
+  private static final int ZZ_BUFFERSIZE = 16384;
+
+  /** lexical states */
+  public static final int ITER2 = 4;
+  public static final int INTVALUE = 8;
+  public static final int IGNOREALL = 16;
+  public static final int ITER = 2;
+  public static final int YYINITIAL = 0;
+  public static final int FLOAT2 = 14;
+  public static final int FLOAT1 = 12;
+  public static final int FLOATVALUE = 10;
+  public static final int ITER3 = 6;
+
+  /**
+   * ZZ_LEXSTATE[l] is the state in the DFA for the lexical state l
+   * ZZ_LEXSTATE[l+1] is the state in the DFA for the lexical state l
+   *                  at the beginning of a line
+   * l is of the form l = 2*k, k a non negative integer
+   */
+  private static final int ZZ_LEXSTATE[] = { 
+     0,  0,  1,  1,  2,  2,  2,  2,  3,  3,  4,  4,  5,  5,  6,  6, 
+     2, 2
+  };
+
+  /** 
+   * Translates characters to character classes
+   */
+  private static final char [] ZZ_CMAP = {
+     0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0, 
+     0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0, 
+    14,  0,  0,  0,  0,  0,  0,  0, 37,  7,  0, 41,  0,  2,  3,  0, 
+     1, 45,  1,  1,  1, 46,  1,  1,  1, 44, 38,  0,  0,  6,  0,  0, 
+     0, 30, 40, 29, 35, 26,  4, 34, 39, 28,  0,  0, 31, 25,  8, 36, 
+    42,  0, 27, 23, 33, 24, 47, 43,  0, 32,  0,  0,  0,  0,  0, 51, 
+     0, 48, 11, 50, 54, 12, 16,  0, 22, 20,  0,  0, 53, 10, 21, 15, 
+    19,  0, 13, 17, 18,  9,  0,  0, 49,  0, 52,  0,  5,  0,  0,  0, 
+     0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0, 
+     0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0, 
+     0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0, 
+     0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0, 
+     0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0, 
+     0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0, 
+     0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0, 
+     0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0
+  };
+
+  /** 
+   * Translates DFA states to action switch labels.
+   */
+  private static final int [] ZZ_ACTION = zzUnpackAction();
+
+  private static final String ZZ_ACTION_PACKED_0 =
+    "\7\0\12\1\1\2\7\1\14\0\1\3\2\0\1\4"+
+    "\2\0\1\5\70\0\1\6\27\0\1\7\21\0\1\10"+
+    "\1\11\21\0\1\12\66\0\1\13\17\0";
+
+  private static int [] zzUnpackAction() {
+    int [] result = new int[232];
+    int offset = 0;
+    offset = zzUnpackAction(ZZ_ACTION_PACKED_0, offset, result);
+    return result;
+  }
+
+  private static int zzUnpackAction(String packed, int offset, int [] result) {
+    int i = 0;       /* index in packed string  */
+    int j = offset;  /* index in unpacked array */
+    int l = packed.length();
+    while (i < l) {
+      int count = packed.charAt(i++);
+      int value = packed.charAt(i++);
+      do result[j++] = value; while (--count > 0);
+    }
+    return j;
+  }
+
+
+  /** 
+   * Translates a state to a row index in the transition table
+   */
+  private static final int [] ZZ_ROWMAP = zzUnpackRowMap();
+
+  private static final String ZZ_ROWMAP_PACKED_0 =
+    "\0\0\0\67\0\156\0\245\0\334\0\u0113\0\u014a\0\u0181"+
+    "\0\u01b8\0\u01ef\0\u0226\0\u025d\0\u0294\0\u02cb\0\u0302\0\u0339"+
+    "\0\u0370\0\u03a7\0\u03a7\0\u03de\0\u0415\0\u044c\0\u0483\0\u04ba"+
+    "\0\u04f1\0\u0528\0\u055f\0\u0596\0\u05cd\0\u0604\0\u063b\0\u0672"+
+    "\0\u06a9\0\u06e0\0\u0717\0\u03de\0\u0415\0\u0415\0\u044c\0\u0483"+
+    "\0\u0483\0\u04ba\0\u04f1\0\u04f1\0\u074e\0\u0785\0\u07bc\0\u07f3"+
+    "\0\u082a\0\u0861\0\u0898\0\u08cf\0\u0906\0\u093d\0\u0974\0\u09ab"+
+    "\0\u09e2\0\u0a19\0\u0a50\0\u0a87\0\u0abe\0\u0af5\0\u0b2c\0\u0b63"+
+    "\0\u0b9a\0\u0bd1\0\u0c08\0\u0c3f\0\u0c76\0\u0cad\0\u0ce4\0\u0d1b"+
+    "\0\u0d52\0\u0d89\0\u0dc0\0\u0df7\0\u0e2e\0\u0e65\0\u0e9c\0\u0ed3"+
+    "\0\u0f0a\0\u0f41\0\u0f78\0\u0faf\0\u0fe6\0\u101d\0\u1054\0\u108b"+
+    "\0\u10c2\0\u10f9\0\u1130\0\u1167\0\u119e\0\u11d5\0\u120c\0\u1243"+
+    "\0\u127a\0\u12b1\0\u12e8\0\u131f\0\u0181\0\u1356\0\u138d\0\u13c4"+
+    "\0\u13fb\0\u1432\0\u1469\0\u14a0\0\u14d7\0\u150e\0\u1545\0\u157c"+
+    "\0\u15b3\0\u15ea\0\u1621\0\u1658\0\u168f\0\u16c6\0\u16fd\0\u1734"+
+    "\0\u176b\0\u17a2\0\u17d9\0\u1810\0\u0181\0\u1847\0\u187e\0\u18b5"+
+    "\0\u18ec\0\u1923\0\u195a\0\u1991\0\u19c8\0\u19ff\0\u1a36\0\u1a6d"+
+    "\0\u1aa4\0\u1adb\0\u1b12\0\u1b49\0\u1b80\0\u1bb7\0\u0181\0\u0181"+
+    "\0\u1bee\0\u1c25\0\u1c5c\0\u1c93\0\u1cca\0\u1d01\0\u1d38\0\u1d6f"+
+    "\0\u1da6\0\u1ddd\0\u1e14\0\u1e4b\0\u1e82\0\u1eb9\0\u1ef0\0\u1f27"+
+    "\0\u1f5e\0\u0181\0\u1f95\0\u1fcc\0\u2003\0\u203a\0\u2071\0\u20a8"+
+    "\0\u20df\0\u2116\0\u214d\0\u2184\0\u21bb\0\u21f2\0\u2229\0\u2260"+
+    "\0\u2297\0\u22ce\0\u2305\0\u233c\0\u2373\0\u23aa\0\u23e1\0\u2418"+
+    "\0\u244f\0\u2486\0\u24bd\0\u24f4\0\u252b\0\u2562\0\u2599\0\u25d0"+
+    "\0\u2607\0\u263e\0\u2675\0\u26ac\0\u26e3\0\u271a\0\u2751\0\u2788"+
+    "\0\u27bf\0\u27f6\0\u282d\0\u2864\0\u289b\0\u28d2\0\u2909\0\u2940"+
+    "\0\u2977\0\u29ae\0\u29e5\0\u2a1c\0\u2a53\0\u2a8a\0\u2ac1\0\u2af8"+
+    "\0\u0181\0\u2b2f\0\u2b66\0\u2b9d\0\u2bd4\0\u2c0b\0\u2c42\0\u2c79"+
+    "\0\u2cb0\0\u2ce7\0\u2d1e\0\u2d55\0\u2d8c\0\u2dc3\0\u2dfa\0\u2e31";
+
+  private static int [] zzUnpackRowMap() {
+    int [] result = new int[232];
+    int offset = 0;
+    offset = zzUnpackRowMap(ZZ_ROWMAP_PACKED_0, offset, result);
+    return result;
+  }
+
+  private static int zzUnpackRowMap(String packed, int offset, int [] result) {
+    int i = 0;  /* index in packed string  */
+    int j = offset;  /* index in unpacked array */
+    int l = packed.length();
+    while (i < l) {
+      int high = packed.charAt(i++) << 16;
+      result[j++] = high | packed.charAt(i++);
+    }
+    return j;
+  }
+
+  /** 
+   * The transition table of the DFA
+   */
+  private static final int [] ZZ_TRANS = zzUnpackTrans();
+
+  private static final String ZZ_TRANS_PACKED_0 =
+    "\10\10\1\11\66\10\1\12\16\10\1\13\1\10\1\14"+
+    "\1\10\1\15\1\10\1\16\3\10\1\17\2\10\1\20"+
+    "\1\21\111\10\1\22\1\23\2\10\1\23\43\10\1\23"+
+    "\2\10\3\22\11\10\2\24\1\25\1\10\1\24\43\10"+
+    "\1\24\2\10\3\24\11\10\2\26\1\27\1\10\1\26"+
+    "\43\10\1\26\2\10\3\26\11\10\2\30\1\31\1\10"+
+    "\1\30\43\10\1\30\2\10\3\30\10\10\100\0\1\32"+
+    "\105\0\1\33\60\0\1\34\12\0\1\35\111\0\1\36"+
+    "\37\0\1\37\72\0\1\40\100\0\1\41\42\0\1\42"+
+    "\61\0\1\43\51\0\1\22\52\0\3\22\11\0\1\44"+
+    "\1\0\1\45\50\0\3\44\11\0\1\46\52\0\3\46"+
+    "\11\0\1\47\1\0\1\50\50\0\3\47\11\0\1\51"+
+    "\52\0\3\51\11\0\1\52\1\0\1\53\50\0\3\52"+
+    "\11\0\1\54\52\0\3\54\22\0\1\55\105\0\1\56"+
+    "\51\0\1\57\56\0\1\60\143\0\1\61\34\0\1\62"+
+    "\66\0\1\63\71\0\1\64\56\0\1\65\121\0\1\66"+
+    "\24\0\1\67\105\0\1\70\57\0\1\71\61\0\1\72"+
+    "\74\0\1\73\60\0\1\74\113\0\1\75\106\0\1\76"+
+    "\27\0\1\77\51\0\1\100\73\0\1\101\105\0\1\102"+
+    "\51\0\1\103\113\0\1\104\35\0\1\105\72\0\1\106"+
+    "\115\0\1\107\53\0\1\110\46\0\1\111\72\0\1\112"+
+    "\65\0\1\113\105\0\1\114\57\0\1\115\60\0\1\116"+
+    "\60\0\1\117\73\0\1\120\111\0\1\121\35\0\1\122"+
+    "\102\0\1\123\60\0\1\124\66\0\1\125\105\0\1\126"+
+    "\42\0\1\127\102\0\1\130\53\0\1\131\72\0\1\132"+
+    "\57\0\1\133\122\0\1\134\107\0\1\135\20\0\1\136"+
+    "\67\0\1\137\105\0\1\140\42\0\1\141\70\0\1\142"+
+    "\70\0\1\143\66\0\1\144\56\0\1\145\143\0\1\146"+
+    "\63\0\1\147\24\0\1\150\70\0\1\151\105\0\1\152"+
+    "\42\0\1\153\121\0\1\154\24\0\1\155\66\0\1\156"+
+    "\126\0\1\157\44\0\1\160\62\0\1\161\66\0\1\162"+
+    "\107\0\1\163\43\0\1\164\70\0\1\165\67\0\1\166"+
+    "\66\0\1\167\53\0\1\170\106\0\1\171\74\0\1\172"+
+    "\55\0\1\173\105\0\1\174\43\0\1\175\67\0\1\176"+
+    "\65\0\1\177\66\0\1\200\134\0\1\201\22\0\1\202"+
+    "\103\0\1\203\54\0\1\204\62\0\1\205\102\0\1\206"+
+    "\116\0\1\207\66\0\1\210\10\0\1\211\107\0\1\212"+
+    "\103\0\1\213\40\0\1\214\104\0\1\215\101\0\1\216"+
+    "\35\0\1\217\66\0\1\220\106\0\1\221\50\0\1\222"+
+    "\102\0\1\223\57\0\1\224\72\0\1\225\67\0\1\226"+
+    "\2\0\1\227\1\0\1\230\70\0\1\231\111\0\1\232"+
+    "\14\0\1\233\77\0\1\234\106\0\1\235\74\0\1\236"+
+    "\1\237\65\0\1\236\1\240\51\0\1\241\65\0\1\242"+
+    "\53\0\1\243\126\0\1\244\25\0\1\245\104\0\1\246"+
+    "\36\0\1\247\64\0\1\250\46\0\1\251\17\0\1\252"+
+    "\46\0\1\253\64\0\1\236\31\0\1\254\112\0\1\255"+
+    "\54\0\1\256\73\0\1\257\44\0\1\260\116\0\1\261"+
+    "\10\0\1\262\65\0\1\263\71\0\1\264\63\0\1\265"+
+    "\42\0\1\266\102\0\1\267\54\0\1\270\77\0\1\271"+
+    "\46\0\1\133\110\0\1\272\102\0\1\273\16\0\1\274"+
+    "\135\0\1\275\17\0\1\276\147\0\1\277\31\0\1\300"+
+    "\54\0\1\301\111\0\1\302\77\0\1\247\72\0\1\247"+
+    "\12\0\1\303\140\0\1\304\14\0\1\305\100\0\1\306"+
+    "\104\0\1\307\56\0\1\310\100\0\1\311\71\0\1\261"+
+    "\10\0\1\262\1\0\1\264\71\0\1\247\50\0\1\261"+
+    "\12\0\1\264\36\0\1\312\62\0\1\313\76\0\1\314"+
+    "\50\0\1\315\72\0\1\316\70\0\1\145\74\0\1\317"+
+    "\104\0\1\320\112\0\1\242\21\0\1\321\63\0\1\322"+
+    "\66\0\1\323\112\0\1\324\41\0\1\325\104\0\1\326"+
+    "\44\0\1\327\113\0\1\330\55\0\1\331\104\0\1\332"+
+    "\57\0\1\333\64\0\1\334\44\0\1\335\117\0\1\336"+
+    "\54\0\1\337\55\0\1\340\104\0\1\341\73\0\1\342"+
+    "\57\0\1\343\67\0\1\344\71\0\1\345\71\0\1\346"+
+    "\61\0\1\347\76\0\1\350\32\0\1\175\56\0";
+
+  private static int [] zzUnpackTrans() {
+    int [] result = new int[11880];
+    int offset = 0;
+    offset = zzUnpackTrans(ZZ_TRANS_PACKED_0, offset, result);
+    return result;
+  }
+
+  private static int zzUnpackTrans(String packed, int offset, int [] result) {
+    int i = 0;       /* index in packed string  */
+    int j = offset;  /* index in unpacked array */
+    int l = packed.length();
+    while (i < l) {
+      int count = packed.charAt(i++);
+      int value = packed.charAt(i++);
+      value--;
+      do result[j++] = value; while (--count > 0);
+    }
+    return j;
+  }
+
+
+  /* error codes */
+  private static final int ZZ_UNKNOWN_ERROR = 0;
+  private static final int ZZ_NO_MATCH = 1;
+  private static final int ZZ_PUSHBACK_2BIG = 2;
+
+  /* error messages for the codes above */
+  private static final String ZZ_ERROR_MSG[] = {
+    "Unkown internal scanner error",
+    "Error: could not match input",
+    "Error: pushback value was too large"
+  };
+
+  /**
+   * ZZ_ATTRIBUTE[aState] contains the attributes of state <code>aState</code>
+   */
+  private static final int [] ZZ_ATTRIBUTE = zzUnpackAttribute();
+
+  private static final String ZZ_ATTRIBUTE_PACKED_0 =
+    "\7\0\1\11\21\1\14\0\1\1\2\0\1\1\2\0"+
+    "\1\1\70\0\1\11\27\0\1\11\21\0\2\11\21\0"+
+    "\1\11\66\0\1\11\17\0";
+
+  private static int [] zzUnpackAttribute() {
+    int [] result = new int[232];
+    int offset = 0;
+    offset = zzUnpackAttribute(ZZ_ATTRIBUTE_PACKED_0, offset, result);
+    return result;
+  }
+
+  private static int zzUnpackAttribute(String packed, int offset, int [] 
result) {
+    int i = 0;       /* index in packed string  */
+    int j = offset;  /* index in unpacked array */
+    int l = packed.length();
+    while (i < l) {
+      int count = packed.charAt(i++);
+      int value = packed.charAt(i++);
+      do result[j++] = value; while (--count > 0);
+    }
+    return j;
+  }
+
+  /** the input device */
+  private java.io.Reader zzReader;
+
+  /** the current state of the DFA */
+  private int zzState;
+
+  /** the current lexical state */
+  private int zzLexicalState = YYINITIAL;
+
+  /** this buffer contains the current text to be matched and is
+      the source of the yytext() string */
+  private char zzBuffer[] = new char[ZZ_BUFFERSIZE];
+
+  /** the textposition at the last accepting state */
+  private int zzMarkedPos;
+
+  /** the current text position in the buffer */
+  private int zzCurrentPos;
+
+  /** startRead marks the beginning of the yytext() string in the buffer */
+  private int zzStartRead;
+
+  /** endRead marks the last character in the buffer, that has been read
+      from input */
+  private int zzEndRead;
+
+  /** number of newlines encountered up to the start of the matched text */
+  private int yyline;
+
+  /** the number of characters up to the start of the matched text */
+  private int yychar;
+
+  /**
+   * the number of characters from the last newline up to the start of the 
+   * matched text
+   */
+  private int yycolumn;
+
+  /** 
+   * zzAtBOL == true <=> the scanner is currently at the beginning of a line
+   */
+  private boolean zzAtBOL = true;
+
+  /** zzAtEOF == true <=> the scanner is at the EOF */
+  private boolean zzAtEOF;
+
+  /** denotes if the user-EOF-code has already been executed */
+  private boolean zzEOFDone;
+
+  /* user code: */
+  public static boolean DEBUG = false;
+
+
+  /**
+   * Creates a new scanner
+   * There is also a java.io.InputStream version of this constructor.
+   *
+   * @param   in  the java.io.Reader to read input from.
+   */
+  public GOPTLexer(java.io.Reader in) {
+    this.zzReader = in;
+  }
+
+  /**
+   * Creates a new scanner.
+   * There is also java.io.Reader version of this constructor.
+   *
+   * @param   in  the java.io.Inputstream to read input from.
+   */
+  public GOPTLexer(java.io.InputStream in) {
+    this(new java.io.InputStreamReader(in));
+  }
+
+
+  /**
+   * Refills the input buffer.
+   *
+   * @return      <code>false</code>, iff there was new input.
+   * 
+   * @exception   java.io.IOException  if any I/O-Error occurs
+   */
+  private boolean zzRefill() throws java.io.IOException {
+
+    /* first: make room (if you can) */
+    if (zzStartRead > 0) {
+      System.arraycopy(zzBuffer, zzStartRead,
+                       zzBuffer, 0,
+                       zzEndRead-zzStartRead);
+
+      /* translate stored positions */
+      zzEndRead-= zzStartRead;
+      zzCurrentPos-= zzStartRead;
+      zzMarkedPos-= zzStartRead;
+      zzStartRead = 0;
+    }
+
+    /* is the buffer big enough? */
+    if (zzCurrentPos >= zzBuffer.length) {
+      /* if not: blow it up */
+      char newBuffer[] = new char[zzCurrentPos*2];
+      System.arraycopy(zzBuffer, 0, newBuffer, 0, zzBuffer.length);
+      zzBuffer = newBuffer;
+    }
+
+    /* finally: fill the buffer with new input */
+    int numRead = zzReader.read(zzBuffer, zzEndRead,
+                                            zzBuffer.length-zzEndRead);
+
+    if (numRead > 0) {
+      zzEndRead+= numRead;
+      return false;
+    }
+    // unlikely but not impossible: read 0 characters, but not at end of 
stream    
+    if (numRead == 0) {
+      int c = zzReader.read();
+      if (c == -1) {
+        return true;
+      } else {
+        zzBuffer[zzEndRead++] = (char) c;
+        return false;
+      }     
+    }
+
+       // numRead < 0
+    return true;
+  }
+
+    
+  /**
+   * Closes the input stream.
+   */
+  public final void yyclose() throws java.io.IOException {
+    zzAtEOF = true;            /* indicate end of file */
+    zzEndRead = zzStartRead;  /* invalidate buffer    */
+
+    if (zzReader != null)
+      zzReader.close();
+  }
+
+
+  /**
+   * Resets the scanner to read from a new input stream.
+   * Does not close the old reader.
+   *
+   * All internal variables are reset, the old input stream 
+   * <b>cannot</b> be reused (internal buffer is discarded and lost).
+   * Lexical state is set to <tt>ZZ_INITIAL</tt>.
+   *
+   * @param reader   the new input stream 
+   */
+  public final void yyreset(java.io.Reader reader) {
+    zzReader = reader;
+    zzAtBOL  = true;
+    zzAtEOF  = false;
+    zzEOFDone = false;
+    zzEndRead = zzStartRead = 0;
+    zzCurrentPos = zzMarkedPos = 0;
+    yyline = yychar = yycolumn = 0;
+    zzLexicalState = YYINITIAL;
+  }
+
+
+  /**
+   * Returns the current lexical state.
+   */
+  public final int yystate() {
+    return zzLexicalState;
+  }
+
+
+  /**
+   * Enters a new lexical state
+   *
+   * @param newState the new lexical state
+   */
+  public final void yybegin(int newState) {
+    zzLexicalState = newState;
+  }
+
+
+  /**
+   * Returns the text matched by the current regular expression.
+   */
+  public final String yytext() {
+    return new String( zzBuffer, zzStartRead, zzMarkedPos-zzStartRead );
+  }
+
+
+  /**
+   * Returns the character at position <tt>pos</tt> from the 
+   * matched text. 
+   * 
+   * It is equivalent to yytext().charAt(pos), but faster
+   *
+   * @param pos the position of the character to fetch. 
+   *            A value from 0 to yylength()-1.
+   *
+   * @return the character at position pos
+   */
+  public final char yycharat(int pos) {
+    return zzBuffer[zzStartRead+pos];
+  }
+
+
+  /**
+   * Returns the length of the matched text region.
+   */
+  public final int yylength() {
+    return zzMarkedPos-zzStartRead;
+  }
+
+
+  /**
+   * Reports an error that occured while scanning.
+   *
+   * In a wellformed scanner (no or only correct usage of 
+   * yypushback(int) and a match-all fallback rule) this method 
+   * will only be called with things that "Can't Possibly Happen".
+   * If this method is called, something is seriously wrong
+   * (e.g. a JFlex bug producing a faulty scanner etc.).
+   *
+   * Usual syntax/scanner level error handling should be done
+   * in error fallback rules.
+   *
+   * @param   errorCode  the code of the errormessage to display
+   */
+  private void zzScanError(int errorCode) {
+    String message;
+    try {
+      message = ZZ_ERROR_MSG[errorCode];
+    }
+    catch (ArrayIndexOutOfBoundsException e) {
+      message = ZZ_ERROR_MSG[ZZ_UNKNOWN_ERROR];
+    }
+
+    throw new Error(message);
+  } 
+
+
+  /**
+   * Pushes the specified amount of characters back into the input stream.
+   *
+   * They will be read again by then next call of the scanning method
+   *
+   * @param number  the number of characters to be read again.
+   *                This number must not be greater than yylength()!
+   */
+  public void yypushback(int number)  {
+    if ( number > yylength() )
+      zzScanError(ZZ_PUSHBACK_2BIG);
+
+    zzMarkedPos -= number;
+  }
+
+
+  /**
+   * Contains user EOF-code, which will be executed exactly once,
+   * when the end of file is reached
+   */
+  private void zzDoEOF() throws java.io.IOException {
+    if (!zzEOFDone) {
+      zzEOFDone = true;
+      yyclose();
+    }
+  }
+
+
+  /**
+   * Resumes scanning until the next regular expression is matched,
+   * the end of input is encountered or an I/O-Error occurs.
+   *
+   * @return      the next token
+   * @exception   java.io.IOException  if any I/O-Error occurs
+   */
+  public java_cup.runtime.Symbol next_token() throws java.io.IOException {
+    int zzInput;
+    int zzAction;
+
+    // cached fields:
+    int zzCurrentPosL;
+    int zzMarkedPosL;
+    int zzEndReadL = zzEndRead;
+    char [] zzBufferL = zzBuffer;
+    char [] zzCMapL = ZZ_CMAP;
+
+    int [] zzTransL = ZZ_TRANS;
+    int [] zzRowMapL = ZZ_ROWMAP;
+    int [] zzAttrL = ZZ_ATTRIBUTE;
+
+    while (true) {
+      zzMarkedPosL = zzMarkedPos;
+
+      zzAction = -1;
+
+      zzCurrentPosL = zzCurrentPos = zzStartRead = zzMarkedPosL;
+  
+      zzState = ZZ_LEXSTATE[zzLexicalState];
+
+
+      zzForAction: {
+        while (true) {
+    
+          if (zzCurrentPosL < zzEndReadL)
+            zzInput = zzBufferL[zzCurrentPosL++];
+          else if (zzAtEOF) {
+            zzInput = YYEOF;
+            break zzForAction;
+          }
+          else {
+            // store back cached positions
+            zzCurrentPos  = zzCurrentPosL;
+            zzMarkedPos   = zzMarkedPosL;
+            boolean eof = zzRefill();
+            // get translated positions and possibly new buffer
+            zzCurrentPosL  = zzCurrentPos;
+            zzMarkedPosL   = zzMarkedPos;
+            zzBufferL      = zzBuffer;
+            zzEndReadL     = zzEndRead;
+            if (eof) {
+              zzInput = YYEOF;
+              break zzForAction;
+            }
+            else {
+              zzInput = zzBufferL[zzCurrentPosL++];
+            }
+          }
+          int zzNext = zzTransL[ zzRowMapL[zzState] + zzCMapL[zzInput] ];
+          if (zzNext == -1) break zzForAction;
+          zzState = zzNext;
+
+          int zzAttributes = zzAttrL[zzState];
+          if ( (zzAttributes & 1) == 1 ) {
+            zzAction = zzState;
+            zzMarkedPosL = zzCurrentPosL;
+            if ( (zzAttributes & 8) == 8 ) break zzForAction;
+          }
+
+        }
+      }
+
+      // store back cached position
+      zzMarkedPos = zzMarkedPosL;
+
+      switch (zzAction < 0 ? zzAction : ZZ_ACTION[zzAction]) {
+        case 10: 
+          { yybegin(IGNOREALL);
+      return new Symbol(GOPTSym.SCFDONE);
+          }
+        case 12: break;
+        case 5: 
+          { if (Settings.DEBUG) System.out.println("GOPTFlex: Found the RMS 
force");   
+if (Settings.DEBUG) System.out.println(yytext());
+   yybegin(ITER);
+   return new Symbol(GOPTSym.RGRAD, new Float(yytext()));
+          }
+        case 13: break;
+        case 3: 
+          { if (Settings.DEBUG) System.out.println("GOPTFlex: Found the 
energy");
+   if (Settings.DEBUG) System.out.println(yytext());
+   yybegin(ITER);
+   return new Symbol(GOPTSym.ENERGY, new Float(yytext()));
+          }
+        case 14: break;
+        case 4: 
+          { if (Settings.DEBUG) System.out.println("GOPTFlex: Found the 
maximum force");
+   if (Settings.DEBUG) System.out.println(yytext());
+   yybegin(ITER);
+   return new Symbol(GOPTSym.MGRAD, new Float(yytext()));
+          }
+        case 15: break;
+        case 11: 
+          { if (Settings.DEBUG) System.out.println("GOPTFlex: Found Number of 
steps");
+          yybegin(ITER);
+          return new Symbol(GOPTSym.FOUNDITER);
+          }
+        case 16: break;
+        case 8: 
+          { if (Settings.DEBUG) System.out.println("GOPTFlex: Found Maximum 
Force");
+            yybegin(FLOAT1);
+            return new Symbol(GOPTSym.MaxGrad);
+          }
+        case 17: break;
+        case 7: 
+          { if (Settings.DEBUG) System.out.println("GOPTFlex: Found the Step 
number");
+   yybegin(INTVALUE);
+   return new Symbol(GOPTSym.NSearch);
+          }
+        case 18: break;
+        case 9: 
+          { if (Settings.DEBUG) System.out.println("GOPTFlex: Found RMS 
Force");
+            yybegin(FLOAT2);
+            return new Symbol(GOPTSym.RmsGrad);
+          }
+        case 19: break;
+        case 1: 
+          { 
+          }
+        case 20: break;
+        case 2: 
+          { if  (Settings.DEBUG) System.out.println("GOPTFlex: Found 
iteration");
+   if (Settings.DEBUG) System.out.println(yytext());
+  yybegin (ITER);
+   return new Symbol(GOPTSym.ITERATION, new Integer(yytext()));
+          }
+        case 21: break;
+        case 6: 
+          { if (Settings.DEBUG) System.out.println("GOPTFlex: Found the 
energy");
+               yybegin(FLOATVALUE);
+              return new Symbol(GOPTSym.Energ);
+          }
+        case 22: break;
+        default: 
+          if (zzInput == YYEOF && zzStartRead == zzCurrentPos) {
+            zzAtEOF = true;
+            zzDoEOF();
+              { return new java_cup.runtime.Symbol(GOPTSym.EOF); }
+          } 
+          else {
+            zzScanError(ZZ_NO_MATCH);
+          }
+      }
+    }
+  }
+
+  /**
+   * Converts an int token code into the name of the
+   * token by reflection on the cup symbol class/interface sym
+   *
+   * This code was contributed by Karl Meissner <[email protected]>
+   */
+  private String getTokenName(int token) {
+    try {
+      java.lang.reflect.Field [] classFields = GOPTSym.class.getFields();
+      for (int i = 0; i < classFields.length; i++) {
+        if (classFields[i].getInt(null) == token) {
+          return classFields[i].getName();
+        }
+      }
+    } catch (Exception e) {
+      e.printStackTrace(System.err);
+    }
+
+    return "UNKNOWN TOKEN";
+  }
+
+  /**
+   * Same as next_token but also prints the token to standard out
+   * for debugging.
+   *
+   * This code was contributed by Karl Meissner <[email protected]>
+   */
+  public java_cup.runtime.Symbol debug_next_token() throws java.io.IOException 
{
+    java_cup.runtime.Symbol s = next_token();
+    System.out.println( " --"+ yytext() + "--" + getTokenName(s.sym) + "--");
+    return s;
+  }
+
+  /**
+   * Runs the scanner on input files.
+   *
+   * This is a standalone scanner, it will print any unmatched
+   * text to System.out unchanged.
+   *
+   * @param argv   the command line, contains the filenames to run
+   *               the scanner on.
+   */
+  public static void main(String argv[]) {
+    if (argv.length == 0) {
+      System.out.println("Usage : java GOPTLexer <inputfile>");
+    }
+    else {
+      for (int i = 0; i < argv.length; i++) {
+        GOPTLexer scanner = null;
+        try {
+          scanner = new GOPTLexer( new java.io.FileReader(argv[i]) );
+          while ( !scanner.zzAtEOF ) scanner.next_token();
+        }
+        catch (java.io.FileNotFoundException e) {
+          System.out.println("File not found : \""+argv[i]+"\"");
+        }
+        catch (java.io.IOException e) {
+          System.out.println("IO error scanning file \""+argv[i]+"\"");
+          System.out.println(e);
+        }
+        catch (Exception e) {
+          System.out.println("Unexpected exception:");
+          e.printStackTrace();
+        }
+      }
+    }
+  }
+
+
+}

http://git-wip-us.apache.org/repos/asf/airavata-sandbox/blob/4231ac35/datacat/parsers/src/main/java/org/apache/airavata/datacat/parsers/gridchem/gopt/GOPTSym.java
----------------------------------------------------------------------
diff --git 
a/datacat/parsers/src/main/java/org/apache/airavata/datacat/parsers/gridchem/gopt/GOPTSym.java
 
b/datacat/parsers/src/main/java/org/apache/airavata/datacat/parsers/gridchem/gopt/GOPTSym.java
new file mode 100644
index 0000000..dee1a84
--- /dev/null
+++ 
b/datacat/parsers/src/main/java/org/apache/airavata/datacat/parsers/gridchem/gopt/GOPTSym.java
@@ -0,0 +1,45 @@
+/*
+*
+* Licensed to the Apache Software Foundation (ASF) under one
+* or more contributor license agreements.  See the NOTICE file
+* distributed with this work for additional information
+* regarding copyright ownership.  The ASF licenses this file
+* to you under the Apache License, Version 2.0 (the
+* "License"); you may not use this file except in compliance
+* with the License.  You may obtain a copy of the License at
+*
+*   http://www.apache.org/licenses/LICENSE-2.0
+*
+* Unless required by applicable law or agreed to in writing,
+* software distributed under the License is distributed on an
+* "AS IS" BASIS, WITHOUT WARRANTIES OR CONDITIONS OF ANY
+* KIND, either express or implied.  See the License for the
+* specific language governing permissions and limitations
+* under the License.
+*
+*/
+package org.apache.airavata.datacat.parsers.gridchem.gopt;
+//----------------------------------------------------
+// The following code was generated by CUP v0.10k
+// Thu Sep 11 17:41:57 IST 2014
+//----------------------------------------------------
+
+
+
+/** CUP generated class containing symbol constants. */
+public class GOPTSym {
+  /* terminals */
+  public static final int MGRAD = 10;
+  public static final int RmsGrad = 7;
+  public static final int Energ = 5;
+  public static final int MaxGrad = 6;
+  public static final int ENERGY = 9;
+  public static final int EOF = 0;
+  public static final int ITERATION = 8;
+  public static final int NSearch = 4;
+  public static final int RGRAD = 11;
+  public static final int error = 1;
+  public static final int SCFDONE = 3;
+  public static final int FOUNDITER = 2;
+}
+

http://git-wip-us.apache.org/repos/asf/airavata-sandbox/blob/4231ac35/datacat/parsers/src/main/java/org/apache/airavata/datacat/parsers/gridchem/gopt/GoptParser.java
----------------------------------------------------------------------
diff --git 
a/datacat/parsers/src/main/java/org/apache/airavata/datacat/parsers/gridchem/gopt/GoptParser.java
 
b/datacat/parsers/src/main/java/org/apache/airavata/datacat/parsers/gridchem/gopt/GoptParser.java
new file mode 100644
index 0000000..e443385
--- /dev/null
+++ 
b/datacat/parsers/src/main/java/org/apache/airavata/datacat/parsers/gridchem/gopt/GoptParser.java
@@ -0,0 +1,435 @@
+/*
+*
+* Licensed to the Apache Software Foundation (ASF) under one
+* or more contributor license agreements.  See the NOTICE file
+* distributed with this work for additional information
+* regarding copyright ownership.  The ASF licenses this file
+* to you under the Apache License, Version 2.0 (the
+* "License"); you may not use this file except in compliance
+* with the License.  You may obtain a copy of the License at
+*
+*   http://www.apache.org/licenses/LICENSE-2.0
+*
+* Unless required by applicable law or agreed to in writing,
+* software distributed under the License is distributed on an
+* "AS IS" BASIS, WITHOUT WARRANTIES OR CONDITIONS OF ANY
+* KIND, either express or implied.  See the License for the
+* specific language governing permissions and limitations
+* under the License.
+*
+*/
+package org.apache.airavata.datacat.parsers.gridchem.gopt;
+
+
+import java_cup.runtime.Symbol;
+import java_cup.runtime.lr_parser;
+import org.apache.airavata.datacat.parsers.gridchem.GridChemQueueParser;
+
+import javax.swing.*;
+import java.io.FileReader;
+import java.util.*;
+
+
+public class GoptParser extends java_cup.runtime.lr_parser implements 
GridChemQueueParser {
+
+    /**
+     * Default constructor.
+     */
+    public GoptParser() {
+        super();
+    }
+
+    /**
+     * Constructor which sets the default scanner.
+     */
+    public GoptParser(java_cup.runtime.Scanner s) {
+        super(s);
+    }
+
+    /**
+     * Constructor which uses a file reader.
+     */
+    public GoptParser(final FileReader fileReader) {
+        super(new GOPTLexer(fileReader));
+    }
+
+
+    /**
+     * Production table.
+     */
+    protected static final short _production_table[][] =
+            lr_parser.unpackFromStrings(new String[]{
+                    "\000\014\000\002\003\005\000\002\002\004\000\002\004" +
+                            
"\003\000\002\005\004\000\002\005\003\000\002\006\004" +
+                            
"\000\002\006\003\000\002\007\004\000\002\007\003\000" +
+                            "\002\007\003\000\002\010\004\000\002\011\004"});
+
+    /**
+     * Access to production table.
+     */
+    public short[][] production_table() {
+        return _production_table;
+    }
+
+    /**
+     * Parse-action table.
+     */
+    protected static final short[][] _action_table =
+            lr_parser.unpackFromStrings(new String[]{
+                    "\000\024\000\004\004\005\001\002\000\012\006\016\007" +
+                            
"\011\010\012\011\010\001\002\000\012\006\uffff\007\uffff" +
+                            
"\010\uffff\011\uffff\001\002\000\004\002\007\001\002\000" +
+                            
"\004\002\000\001\002\000\004\015\026\001\002\000\004" +
+                            
"\013\025\001\002\000\004\014\024\001\002\000\014\005" +
+                            
"\ufffb\006\ufffb\007\ufffb\010\ufffb\011\ufffb\001\002\000\014" +
+                            
"\005\ufff8\006\ufff8\007\ufff8\010\ufff8\011\ufff8\001\002\000" +
+                            
"\014\005\ufff9\006\ufff9\007\ufff9\010\ufff9\011\ufff9\001\002" +
+                            
"\000\004\012\023\001\002\000\014\005\022\006\016\007" +
+                            
"\011\010\012\011\010\001\002\000\014\005\ufffd\006\ufffd" +
+                            
"\007\ufffd\010\ufffd\011\ufffd\001\002\000\014\005\ufffe\006" +
+                            
"\ufffe\007\ufffe\010\ufffe\011\ufffe\001\002\000\004\002\001" +
+                            
"\001\002\000\014\005\ufffa\006\ufffa\007\ufffa\010\ufffa\011" +
+                            
"\ufffa\001\002\000\014\005\ufff7\006\ufff7\007\ufff7\010\ufff7" +
+                            
"\011\ufff7\001\002\000\014\005\ufffc\006\ufffc\007\ufffc\010" +
+                            
"\ufffc\011\ufffc\001\002\000\014\005\ufff6\006\ufff6\007\ufff6" +
+                            "\010\ufff6\011\ufff6\001\002"});
+
+    /**
+     * Access to parse-action table.
+     */
+    public short[][] action_table() {
+        return _action_table;
+    }
+
+    /**
+     * <code>reduce_goto</code> table.
+     */
+    protected static final short[][] _reduce_table =
+            lr_parser.unpackFromStrings(new String[]{
+                    "\000\024\000\006\003\005\004\003\001\001\000\014\005" +
+                            
"\016\006\017\007\012\010\014\011\013\001\001\000\002" +
+                            
"\001\001\000\002\001\001\000\002\001\001\000\002\001" +
+                            
"\001\000\002\001\001\000\002\001\001\000\002\001\001" +
+                            
"\000\002\001\001\000\002\001\001\000\002\001\001\000" +
+                            
"\012\006\020\007\012\010\014\011\013\001\001\000\002" +
+                            
"\001\001\000\002\001\001\000\002\001\001\000\002\001" +
+                            
"\001\000\002\001\001\000\002\001\001\000\002\001\001" +
+                            ""});
+
+    /**
+     * Access to <code>reduce_goto</code> table.
+     */
+    public short[][] reduce_table() {
+        return _reduce_table;
+    }
+
+    /**
+     * Instance of action encapsulation class.
+     */
+    protected CUP$parser$actions action_obj;
+
+    //Each string is of the format
+    //rmsForce, maximum force, iteration and energy
+    private ArrayList<String> result = new ArrayList<String>();
+    private String tempStr = "";
+
+
+    public ArrayList<String> getResult() {
+        return result;
+    }
+
+    public void addToResult(String value) {
+        result.add(value);
+    }
+
+    public String getTempStr() {
+        return tempStr;
+    }
+
+    public void setTempStr(String s) {
+        this.tempStr = s;
+    }
+
+    /*Adding the parsed data to the hash map */
+    public HashMap<String, String> getParsedData() throws Exception {
+        parse();
+        int result_size = result.size();
+        int iteration = 0;
+        String tempString = "";
+        HashMap<String, String> results = new HashMap<String, String>();
+        for (int i = 0; i < result_size; i++) {
+            String singleResultString = result.get(i);
+            String[] strs = result.get(i).split(" ");
+            String secondElement = strs[2];
+            if (strs.length < 2)
+                continue;
+            if (secondElement.equals("ENERGY")){
+                results.put("GoptEnergy", strs[3]);
+            }else if (secondElement.equals("ITERATION")) {
+                results.put("Iteration_" + iteration+"_x", tempString);
+                iteration++;
+                tempString = "";
+            } else if (strs[2] != null)
+                tempString = tempString + "_" + singleResultString;
+            else {
+                continue;
+            }
+
+
+        }
+        return results;
+    }
+
+
+    /**
+     * Action encapsulation object initializer.
+     */
+    protected void init_actions() {
+        action_obj = new CUP$parser$actions(this);
+    }
+
+    /**
+     * Invoke a user supplied parse action.
+     */
+    public java_cup.runtime.Symbol do_action(
+            int act_num,
+            java_cup.runtime.lr_parser parser,
+            java.util.Stack stack,
+            int top)
+            throws java.lang.Exception {
+    /* call code in generated class */
+        return action_obj.CUP$parser$do_action(act_num, parser, stack, top);
+    }
+
+    /**
+     * Indicates start state.
+     */
+    public int start_state() {
+        return 0;
+    }
+
+    /**
+     * Indicates start production.
+     */
+    public int start_production() {
+        return 1;
+    }
+
+    /**
+     * <code>EOF</code> Symbol index.
+     */
+    public int EOF_sym() {
+        return 0;
+    }
+
+    /**
+     * <code>error</code> Symbol index.
+     */
+    public int error_sym() {
+        return 1;
+    }
+
+}
+
+/**
+ * Cup generated class to encapsulate user supplied action code.
+ */
+class CUP$parser$actions {
+
+
+    //__________________________________
+    public static boolean DEBUG = false;
+    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;
+    }
+
+//   }
+
+    private final GoptParser GoptParser;
+
+    /**
+     * Constructor
+     */
+    CUP$parser$actions(GoptParser GoptParser) {
+        this.GoptParser = GoptParser;
+    }
+
+    /**
+     * Method with the actual generated action code.
+     */
+    public final Symbol CUP$parser$do_action(
+            int CUP$parser$act_num,
+            lr_parser CUP$parser$parser,
+            Stack CUP$parser$stack,
+            int CUP$parser$top)
+            throws Exception {
+      /* Symbol object for return from actions */
+        Symbol CUP$parser$result;
+
+      /* select the action based on the action number */
+        switch (CUP$parser$act_num) {
+          /*. . . . . . . . . . . . . . . . . . . .*/
+            case 11: // grad2 ::= RmsGrad RGRAD
+            {
+                Object RESULT = null;
+                int rgleft = ((Symbol) 
CUP$parser$stack.elementAt(CUP$parser$top - 0)).left;
+                int rgright = ((Symbol) 
CUP$parser$stack.elementAt(CUP$parser$top - 0)).right;
+                Float rg = (Float) ((Symbol) 
CUP$parser$stack.elementAt(CUP$parser$top - 0)).value;
+                
//___________________________________________________________________
+                if (DEBUG) System.out.println("CUP:gopt: RMS Force " + rg);
+                GoptParser.addToResult("CUP:gopt: RMS Force " + rg);
+
+                CUP$parser$result = new Symbol(7/*grad2*/, ((Symbol) 
CUP$parser$stack.elementAt(CUP$parser$top - 1)).left, ((Symbol) 
CUP$parser$stack.elementAt(CUP$parser$top - 0)).right, RESULT);
+            }
+            return CUP$parser$result;
+
+          /*. . . . . . . . . . . . . . . . . . . .*/
+            case 10: // grad1 ::= MaxGrad MGRAD
+            {
+                Object RESULT = null;
+                int mgleft = ((Symbol) 
CUP$parser$stack.elementAt(CUP$parser$top - 0)).left;
+                int mgright = ((Symbol) 
CUP$parser$stack.elementAt(CUP$parser$top - 0)).right;
+                Float mg = (Float) ((Symbol) 
CUP$parser$stack.elementAt(CUP$parser$top - 0)).value;
+                
//___________________________________________________________________
+                if (DEBUG) System.out.println("CUP:gopt: Maximum Force " + mg);
+                GoptParser.addToResult("CUP:gopt: Maximum Force " + mg);
+
+
+                CUP$parser$result = new Symbol(6/*grad1*/, ((Symbol) 
CUP$parser$stack.elementAt(CUP$parser$top - 1)).left, ((Symbol) 
CUP$parser$stack.elementAt(CUP$parser$top - 0)).right, RESULT);
+            }
+            return CUP$parser$result;
+
+          /*. . . . . . . . . . . . . . . . . . . .*/
+            case 9: // cycle ::= grad2
+            {
+                Object RESULT = null;
+
+                CUP$parser$result = new Symbol(5/*cycle*/, ((Symbol) 
CUP$parser$stack.elementAt(CUP$parser$top - 0)).left, ((Symbol) 
CUP$parser$stack.elementAt(CUP$parser$top - 0)).right, RESULT);
+            }
+            return CUP$parser$result;
+
+          /*. . . . . . . . . . . . . . . . . . . .*/
+            case 8: // cycle ::= grad1
+            {
+                Object RESULT = null;
+
+                CUP$parser$result = new Symbol(5/*cycle*/, ((Symbol) 
CUP$parser$stack.elementAt(CUP$parser$top - 0)).left, ((Symbol) 
CUP$parser$stack.elementAt(CUP$parser$top - 0)).right, RESULT);
+            }
+            return CUP$parser$result;
+
+          /*. . . . . . . . . . . . . . . . . . . .*/
+            case 7: // cycle ::= NSearch ITERATION
+            {
+                Object RESULT = null;
+                int cleft = ((Symbol) 
CUP$parser$stack.elementAt(CUP$parser$top - 0)).left;
+                int cright = ((Symbol) 
CUP$parser$stack.elementAt(CUP$parser$top - 0)).right;
+                Integer c = (Integer) ((Symbol) 
CUP$parser$stack.elementAt(CUP$parser$top - 0)).value;
+                
//___________________________________________________________________
+                if (DEBUG) System.out.println("CUP:gopt:  ITERATION " + c);
+                GoptParser.addToResult("CUP:gopt:  ITERATION " + c);
+
+
+                CUP$parser$result = new Symbol(5/*cycle*/, ((Symbol) 
CUP$parser$stack.elementAt(CUP$parser$top - 1)).left, ((Symbol) 
CUP$parser$stack.elementAt(CUP$parser$top - 0)).right, RESULT);
+            }
+            return CUP$parser$result;
+
+          /*. . . . . . . . . . . . . . . . . . . .*/
+            case 6: // scfcycle ::= cycle
+            {
+                Object RESULT = null;
+
+                CUP$parser$result = new Symbol(4/*scfcycle*/, ((Symbol) 
CUP$parser$stack.elementAt(CUP$parser$top - 0)).left, ((Symbol) 
CUP$parser$stack.elementAt(CUP$parser$top - 0)).right, RESULT);
+            }
+            return CUP$parser$result;
+
+          /*. . . . . . . . . . . . . . . . . . . .*/
+            case 5: // scfcycle ::= Energ ENERGY
+            {
+                Object RESULT = null;
+                int eleft = ((Symbol) 
CUP$parser$stack.elementAt(CUP$parser$top - 0)).left;
+                int eright = ((Symbol) 
CUP$parser$stack.elementAt(CUP$parser$top - 0)).right;
+                Float e = (Float) ((Symbol) 
CUP$parser$stack.elementAt(CUP$parser$top - 0)).value;
+                
//___________________________________________________________________
+                if (DEBUG) System.out.println("CUP:gopt:  ENERGY " + e);
+                GoptParser.addToResult("CUP:gopt:  ENERGY " + e);
+
+
+                CUP$parser$result = new Symbol(4/*scfcycle*/, ((Symbol) 
CUP$parser$stack.elementAt(CUP$parser$top - 1)).left, ((Symbol) 
CUP$parser$stack.elementAt(CUP$parser$top - 0)).right, RESULT);
+            }
+            return CUP$parser$result;
+
+          /*. . . . . . . . . . . . . . . . . . . .*/
+            case 4: // scfpat ::= scfcycle
+            {
+                Object RESULT = null;
+
+                CUP$parser$result = new Symbol(3/*scfpat*/, ((Symbol) 
CUP$parser$stack.elementAt(CUP$parser$top - 0)).left, ((Symbol) 
CUP$parser$stack.elementAt(CUP$parser$top - 0)).right, RESULT);
+            }
+            return CUP$parser$result;
+
+          /*. . . . . . . . . . . . . . . . . . . .*/
+            case 3: // scfpat ::= scfpat scfcycle
+            {
+                Object RESULT = null;
+                if (DEBUG) System.out.println("CUP:gopt: in scfpat");
+                //GoptParser.addToResult("CUP:gopt: in scfpat");
+
+                CUP$parser$result = new Symbol(3/*scfpat*/, ((Symbol) 
CUP$parser$stack.elementAt(CUP$parser$top - 1)).left, ((Symbol) 
CUP$parser$stack.elementAt(CUP$parser$top - 0)).right, RESULT);
+            }
+            return CUP$parser$result;
+
+          /*. . . . . . . . . . . . . . . . . . . .*/
+            case 2: // scfintro ::= FOUNDITER
+            {
+                Object RESULT = null;
+                if (DEBUG) System.out.println("CUP:gopt:  found the start of 
Iteration");
+                GoptParser.addToResult("CUP:gopt:  found the start of 
Iteration");
+
+                CUP$parser$result = new Symbol(2/*scfintro*/, ((Symbol) 
CUP$parser$stack.elementAt(CUP$parser$top - 0)).left, ((Symbol) 
CUP$parser$stack.elementAt(CUP$parser$top - 0)).right, RESULT);
+            }
+            return CUP$parser$result;
+
+          /*. . . . . . . . . . . . . . . . . . . .*/
+            case 1: // $START ::= startpt EOF
+            {
+                Object RESULT = null;
+                int start_valleft = ((Symbol) 
CUP$parser$stack.elementAt(CUP$parser$top - 1)).left;
+                int start_valright = ((Symbol) 
CUP$parser$stack.elementAt(CUP$parser$top - 1)).right;
+                Object start_val = (Object) ((Symbol) 
CUP$parser$stack.elementAt(CUP$parser$top - 1)).value;
+                RESULT = start_val;
+                CUP$parser$result = new Symbol(0/*$START*/, ((Symbol) 
CUP$parser$stack.elementAt(CUP$parser$top - 1)).left, ((Symbol) 
CUP$parser$stack.elementAt(CUP$parser$top - 0)).right, RESULT);
+            }
+          /* ACCEPT */
+            CUP$parser$parser.done_parsing();
+            return CUP$parser$result;
+
+          /*. . . . . . . . . . . . . . . . . . . .*/
+            case 0: // startpt ::= scfintro scfpat SCFDONE
+            {
+                Object RESULT = null;
+                if (DEBUG) System.out.println("CUP:gopt:  end of parse tree ");
+                table = new JTable();
+
+//       table = parseSCF.getTable();
+
+                CUP$parser$result = new Symbol(1/*startpt*/, ((Symbol) 
CUP$parser$stack.elementAt(CUP$parser$top - 2)).left, ((Symbol) 
CUP$parser$stack.elementAt(CUP$parser$top - 0)).right, RESULT);
+            }
+            return CUP$parser$result;
+
+          /* . . . . . .*/
+            default:
+                throw new Exception(
+                        "Invalid action number found in internal parse table");
+
+        }
+    }
+}
+

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