datacat/cup_flex/g1.cup

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           FOUNDITER1, SCFDONE1, NSearch1, Energ1, MaxGrad1, RmsGrad1;
terminal           MPStart, NMP, MPEnerg, MPMax, MPRms, MPDONE;
terminal Integer     ITERATION1, MPITER;
terminal Float     ENERGY1, MGRAD1, RGRAD1, MPENERGY, MPMGRAD, MPRGRAD;
non terminal  startpt, scfintro, scfpat, scfcycle, cycle, grad1, grad2;
non terminal mp2, mpintro, mppat, mpcycle, mpcycle1, force1, force2;



/* ___________
   The grammer */

startpt ::= scfintro
           scfpat 
           SCFDONE1
           mp2
            MPDONE
            {: if (DEBUG) System.out.println("CUP:gopt:  end of parse tree "); 
 	     :}
             ;




scfintro ::=
   FOUNDITER1 
   {: if (DEBUG) System.out.println("CUP:gopt:  found the start of Iteration"); :}
;

scfpat ::= scfpat scfcycle 
   {: if (DEBUG) System.out.println("CUP:gopt: in scfpat"); :}
   |
   scfcycle
// Originally:  SCFDONE1 
;

scfcycle ::= Energ1 ENERGY1:e
{: //___________________________________________________________________
   if (DEBUG) System.out.println("CUP:gopt:  ENERGY "+e);
 :}
cycle
;




cycle ::= NSearch1 ITERATION1:c
{: //___________________________________________________________________
   if (DEBUG) System.out.println("CUP:gopt:  ITERATION "+c); 
 :}
grad1
grad2
 ;

grad1 ::= MaxGrad1  MGRAD1:mg
{: //___________________________________________________________________
   if (DEBUG) System.out.println("CUP:gopt: Maximum Force "+mg);
 :}
;

grad2 ::= RmsGrad1  RGRAD1:rg
{: //___________________________________________________________________
   if (DEBUG) System.out.println("CUP:gopt: RMS Force "+rg);
 :}
;

mp2 ::= mpintro mppat
{:
    if (DEBUG) System.out.println("CUP:g1: in mp2 mpintro mppat");
 :}
;

mpintro ::=
MPStart
{:
   if (DEBUG) System.out.println("CUP:g1: MPSTart ");
 :}
;

mppat ::= mppat mpcycle1
{:
  if (DEBUG) System.out.println("CUP:g1: in mppat");
 :}
|
mpcycle1
;

mpcycle1 ::= MPEnerg MPENERGY:mpen
{: //___________________________________________________________________
   if (DEBUG) System.out.println("CUP:g1:  ENERGY "+mpen);
 :}
mpcycle
;


mpcycle ::= NMP MPITER:it
{: //___________________________________________________________________
   if (DEBUG) System.out.println("CUP:g1:  MP ITERATION "+it);
 :}
force1
force2
;

force1 ::= MPMax  MPMGRAD:mpmg
{: //___________________________________________________________________
   if (DEBUG) System.out.println("CUP:g1: MP Maximum Force "+mpmg);
 :}
;
 
force2 ::= MPRms  MPRGRAD:mprg
{: //___________________________________________________________________
   if (DEBUG) System.out.println("CUP:g1: MP RMS Force "+mprg);
 :}
;