datacat/cup_flex/mfinalcoord.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      INPUT1, FOUNDITER, SCFDONE, DASH1, DASH2;
terminal Integer INPUT2, INPUT3, INPUT4, ITERATION;
terminal Float     ENERGY, INPUT5, INPUT6, INPUT7;
non terminal  startpt, scfintro, scfpat, scfcycle, cycle, grad1, grad2;
non terminal inp2, inp3, inp5, inp6, inp7, cycle1, cycle2, cycle3;


/* ___________
   The grammer */

startpt ::= scfintro
           scfpat 
            SCFDONE
             ;




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

scfpat ::= scfpat scfcycle
   {: if (DEBUG) System.out.println("CUP:Input: in scfpat"); :}
   |
   scfcycle
;

scfcycle ::= INPUT1 DASH1 cycle1 DASH2
;

cycle1 ::= cycle1 cycle2
  |
  cycle2
;

cycle2 ::= 
inp2
inp3 
INPUT4
inp5
inp6
inp7
;


inp2 ::= INPUT2:in2
{: //___________________________________________________________________
   if (DEBUG) System.out.println("CUP:Input:  center number "+in2);
 :}
 ;


inp3 ::= INPUT3:in3
{: //___________________________________________________________________
   if (DEBUG) System.out.println("CUP:Input:  atomic number "+in3); 
 :}
 ;

inp5 ::= INPUT5:in5
{: //___________________________________________________________________
   if (DEBUG) System.out.println("CUP:Input:  x coordinate "+in5);
 :}
 ;

inp6 ::= INPUT6:in6
{: //___________________________________________________________________
   if (DEBUG) System.out.println("CUP:Input:  y coordinate "+in6);
 :}
 ;

inp7 ::= INPUT7:in7
{: //___________________________________________________________________
   if (DEBUG) System.out.println("CUP:Input:  z coordinate "+in7);
 :}
 ;