PROGRAM HB2PROC C---- processes WHAT IF HB2LIS OUTPUT IMPLICIT NONE CHARACTER*3 C31,C32,C33,C34,C3F CHARACTER*4 C41,C42,C4F CHARACTER*120 INL REAL HV,CUT INTEGER CC LOGICAL TEST CALL GETARG (1,INL) READ (INL,*) CUT TEST=.FALSE. CC=10 OPEN (1,FILE='pymol',STATUS='UNKNOWN') 10 READ (5,1000,END=20) INL IF (INL(1:10).EQ.'**********') + TEST=.TRUE. IF (INL(71:74).EQ.'Val=') THEN C CC=CC+1 READ (INL,1010) C31,C41,C32,C33,C42,C34,HV C WRITE (6,1010) C31,C41,C32,C33,C42,C34,HV IF (C41.EQ.'HOH ') THEN C41=INL(23:26) C32='O ' END IF IF (C42.EQ.'HOH ') THEN C42=INL(53:56) C34='O ' END IF IF (HV.GT.CUT) THEN CC=CC+1 IF (TEST) THEN WRITE (6,1030) C33,C42,C34,C31,C41,C32,HV WRITE (1,1040) CC,C33,C42,C34,C31,C41,C32 ELSE WRITE (6,1030) C31,C41,C32,C33,C42,C34,HV WRITE (1,1040) CC,C31,C41,C32,C33,C42,C34 END IF WRITE (1,1050) CC WRITE (1,1060) CC END IF END IF GOTO 10 20 CONTINUE CLOSE (1) 1000 FORMAT (A80) C 1010 FORMAT (5X,A3,3X,A4,8X,A3,9X,A3,3X,A4,8X,A3,16X,F5.3) 1010 FORMAT (5X,A3,3X,A4,10X,A3,9X,A3,3X,A4,10X,A3,16X,F5.3) 1020 FORMAT (1X,A3) 1030 FORMAT (A3,A4,',',A3,' to ',A3,A4,',',A3,' (',F4.2,')') 1040 FORMAT ('dist d',I2,' = (resn ',A3,' and i;',A4,' and n;',A3, & '), (resn ',A3,' and i;',A4,' and n;',A3,')') 1050 FORMAT ('color green, d',I2) 1060 FORMAT ('cmd.hide("labels" ,"d',I2,'")') END