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PROGRAM RMOLECASC
c revised 4nov14 cosntatns given D exponents
c revised 27jul13 CaH and CrH added
IMPLICIT REAL*4 (A-H,O-Z)
PARAMETER (kw=99)
COMMON /LINDAT/WL,E,EP,LABEL(2),LABELP(2),OTHER1(2),OTHER2(2),
1 WLVAC,CENTER,CONCEN, NELION,GAMMAR,GAMMAS,GAMMAW,REF,
2 NBLO,NBUP,ISO1,X1,ISO2,X2,GFLOG,XJ,XJP,CODE,ELO,GF,GS,GR,GW,
3 DWL,DGFLOG,DGAMMAR,DGAMMAS,DGAMMAW,EXTRA1,EXTRA2,EXTRA3
REAL*8 LINDAT8(14)
REAL*4 LINDAT4(28)
EQUIVALENCE (LINDAT8(1),WL),(LINDAT4(1),NELION)
REAL*8 RESOLU,RATIO,RATIOLG,SIGMA2,WLBEG,WLEND
REAL*8 WL,E,EP,WLVAC,CENTER,CONCEN
REAL*8 LABEL,LABELP,OTHER1,OTHER2
CHARACTER*8 CLABELP
EQUIVALENCE (CLABELP,LABELP(1))
CHARACTER*4 CREF
EQUIVALENCE (CREF,REF)
DIMENSION DECKJ(7,kw)
C REAL*4 LOGGR CHANGE TO INTEGER
REAL*8 START,STOP
REAL*8 ISOLAB(60)
DATA ISOLAB/2H 1,2H 2,2H 3,2H 4,2H 5,2H 6,2H 7,2H 8,2H 9,2H10,
1 2H11,2H12,2H13,2H14,2H15,2H16,2H17,2H18,2H19,2H20,
2 2H21,2H22,2H23,2H24,2H25,2H26,2H27,2H28,2H29,2H30,
3 2H31,2H32,2H33,2H34,2H35,2H36,2H37,2H38,2H39,2H40,
4 2H41,2H42,2H43,2H44,2H45,2H46,2H47,2H48,2H49,2H50,
5 2H51,2H52,2H53,2H54,2H55,2H56,2H57,2H58,2H59,2H60/
C OPEN(UNIT=11,TYPE='OLD',FORM='UNFORMATTED',RECORDTYPE='FIXED',
C 1ACCESS='DIRECT',RECL=16,READONLY,SHARED)
OPEN(UNIT=12,STATUS='OLD',FORM='UNFORMATTED',ACCESS='APPEND')
OPEN(UNIT=14,STATUS='OLD',FORM='UNFORMATTED',ACCESS='APPEND')
READ(93)NLINES,LENGTH,IFVAC,IFNLTE,N19,TURBV,DECKJ,IFPRED,
1WLBEG,WLEND,RESOLU,RATIO,RATIOLG,CUTOFF,LINOUT
IXWLBEG=DLOG(WLBEG)/RATIOLG
IF(DEXP(IXWLBEG*RATIOLG).LT.WLBEG)IXWLBEG=IXWLBEG+1
NBLO=0
NBUP=0
OTHER1(1)=(8H )
OTHER1(2)=(2H )
OTHER2(1)=(8H )
OTHER2(2)=(2H )
LABEL(2)=(2H )
REF=(2HK )
ION=1
ZEFF=ION
START=WLBEG-.1
STOP=WLEND+1.
STOP1=STOP+1.
N=0
C READ(11,REC=1)WL
C IF(ABS(WL).GT.STOP1)GO TO 21
CC FIND NUMBER OF LINES
C LIMITBLUE=1
C LIMITRED=10000000
C 8 NEWLIMIT=(LIMITRED+LIMITBLUE)/2
C READ(11,REC=NEWLIMIT,ERR=9)WL
C LIMITBLUE=NEWLIMIT
C IF(LIMITRED-LIMITBLUE.EQ.1)GO TO 11
C GO TO 8
C 9 LIMITRED=NEWLIMIT
C IF(LIMITRED-LIMITBLUE.EQ.1)GO TO 11
C GO TO 8
C 11 LENGTHFILE=LIMITBLUE
C READ(11,REC=1)WL
C PRINT 3334,WL
C 3334 FORMAT(' FIRST LINE IS 1',' WL',F11.4)
C READ(11,REC=LENGTHFILE)WL
C PRINT 3335,LENGTHFILE,WL
C 3335 FORMAT(' LAST LINE IS ',I7,' WL',F11.4)
C IF(ABS(WL).LT.START)GO TO 21
CC FIND THE FIRST LINE AFTER START
C LIMITBLUE=1
C LIMITRED=LENGTHFILE
C 12 NEWLIMIT=(LIMITRED+LIMITBLUE)/2
C PRINT 3333,LIMITBLUE,NEWLIMIT,LIMITRED
C 3333 FORMAT(3I10)
C READ(11,REC=NEWLIMIT)WL
C IF(ABS(WL).LT.START)GO TO 13
C LIMITRED=NEWLIMIT
C IF(LIMITRED-LIMITBLUE.LE.1)GO TO 14
C GO TO 12
C 13 LIMITBLUE=NEWLIMIT
C IF(LIMITRED-LIMITBLUE.LE.1)GO TO 14
C GO TO 12
C 14 ISTART=NEWLIMIT
C PRINT 3333,LIMITBLUE,LIMITRED,NEWLIMIT
C DO 20 ILINE=ISTART,LENGTHFILE
C READ(11,REC=ILINE)WL,E,EP,LABEL(1),LABELP(1),GFLOG,XJ,XJP,CODE,
C 1 ISO,LOGGR
C
C
print *,'NO FUDGES'
c example
c print *, 'FUDGE 12C12C=+0.30 12C13C=+0.30 13C13C=+0.30
c
c
c
C
C
DO 2000 ILINE=1,99999999
READ(11,1111,END=2001)WL,GFLOG,XJ,E,XJP,EP,ICODE,LABEL(1),
1 LABELP(1),ISO,LOGGR
1111 FORMAT(F10.4,F7.3,F5.1,F10.3,F5.1,F11.3,I4,A8,A8,I2,I4)
IF(ABS(WL).GT.STOP1)GO TO 2001
IF(IFPRED.EQ.0.AND.E.LT.0.)GO TO 2000
IF(IFPRED.EQ.0.AND.EP.LT.0.)GO TO 2000
CODE=ICODE
WLVAC=ABS(WL)
IF(IFVAC.EQ.1)WLVAC=1.E7/ABS(ABS(EP)-ABS(E))
IF(WLVAC.LT.START)GO TO 2000
IF(N.EQ.0)THEN
WRITE(6,6)ILINE
6 FORMAT(I10,19H IS FIRST LINE READ)
PRINT 3,ILINE,WL,GFLOG,XJ,E,XJP,EP,CODE,LABEL(1),LABELP(1),ISO
ENDIF
IF(WLVAC.GT.STOP)GO TO 2001
GO TO (10,20,99,99,99,99,99,99,99,99,99,120,130,140,150,160,170,
1 180,99,99,99,99,99,240,250,260,99,280,290,300,99,99,330,
2 99,99,99,99,99,99,400,99,420,430,440,99,460,470,480,490, 500,
3 510,520,530,540,99,560,570,580,99,99,99),ISO
C H2
10 NELION=240
FUDGE=0.00
IS01=1
IS02=1
X1=0.
X2=-5.
GO TO 5000
C HD
20 NELION=240
FUDGE=0.00
IS01=1
IS02=2
X1=0.
X2=-4.469
GO TO 5000
120 IF(CODE.EQ.606.)GO TO 1200
IF(CODE.EQ.608.)GO TO 1210
IF(CODE.EQ.106.)GO TO 1220
C CN
NELION=270
FUDGE=0.00
ISO1=12
ISO2=14
X1=-.005
X2=-.002
GO TO 5000
130 IF(CODE.EQ.606.)GO TO 1300
IF(CODE.EQ.608.)GO TO 1310
IF(CODE.EQ.106.)GO TO 1320
C CN
NELION=270
FUDGE=0.00
ISO1=13
ISO2=14
X1=-1.955
X2=-.002
GO TO 5000
C NH
140 NELION=252
FUDGE=0.00
ISO1=1
ISO2=14
X1=0.
X2=-.002
GO TO 5000
C NH
150 IF(CODE.EQ.607.)GO TO 1500
NELION=252
FUDGE=0.00
ISO1=1
ISO2=15
X1=0.
X2=-2.444
GO TO 5000
C OH
160 NELION=258
FUDGE=0.00
ISO1=1
ISO2=16
X1=0.
X2=-.001
GO TO 5000
C CO
170 NELION=276
FUDGE=0.00
ISO1=12
ISO2=17
X1=-.005
X2=-3.398
GO TO 5000
180 IF(CODE.EQ.814.)GO TO 1800
IF(CODE.EQ.608.)GO TO 1810
C OH
NELION=258
FUDGE=0.00
ISO1=1
ISO2=18
X1=0.
X2=-2.690
GO TO 5000
C MgH
240 NELION=300
FUDGE=0.00
ISO1=1
ISO2=24
X1=0.
X2=-.105
GO TO 5000
C MgH
250 NELION=300
FUDGE=0.00
ISO1=1
ISO2=25
X1=0.
X2=-.996
GO TO 5000
C MgH
260 NELION=300
FUDGE=0.00
ISO1=1
ISO2=26
X1=0.
X2=-.947
GO TO 5000
280 IF(CODE.EQ.814.)GO TO 2800
C SiH
ISO1=1
ISO2=28
NELION=312
FUDGE=0.00
X1=0.
X2=-.035
GO TO 5000
290 IF(CODE.EQ.814.)GO TO 2900
C SiH
NELION=312
FUDGE=0.00
ISO1=1
ISO2=29
X1=0.
X2=-1.331
GO TO 5000
300 IF(CODE.EQ.814.)GO TO 3000
C SiH
NELION=312
FUDGE=0.00
ISO1=1
ISO2=30
X1=0.
X2=-1.516
GO TO 5000
C C2
330 NELION=264
FUDGE=0.00
ISO1=13
ISO2=13
X1=-1.955
X2=-1.955
GO TO 5000
C C2
1200 NELION=264
FUDGE=0.00
ISO1=12
ISO2=12
X1=-.005
X2=-.005
GO TO 5000
C CaH
400 NELION=342
FUDGE=0.00
ISO1=40
ISO2=1
X1=-0.013
X2=0.
GO TO 5000
C CaH
420 NELION=342
FUDGE=0.00
ISO1=42
ISO2=1
X1=-2.189
X2=0.
GO TO 5000
C CaH
430 NELION=342
FUDGE=0.00
ISO1=43
ISO2=1
X1=-2.870
X2=0.
GO TO 5000
C CaH
440 NELION=342
FUDGE=0.00
ISO1=44
ISO2=1
X1=-1.681
X2=0.
GO TO 5000
C CaH
4600 NELION=342
FUDGE=0.00
ISO1=46
ISO2=1
X1=-4.398
X2=0.
GO TO 5000
C CaH
4800 NELION=342
FUDGE=0.00
ISO1=48
ISO2=1
X1=-2.728
X2=0.
GO TO 5000
460 IF(CODE.EQ.120.)GO TO 4600
C TiO
NELION=366
FUDGE=0.00
ISO1=16
ISO2=46
X1=0.
X2=-1.101
GO TO 5000
C TiO
470 NELION=366
FUDGE=0.00
ISO1=16
ISO2=47
X1=0.
X2=-1.138
GO TO 5000
480 IF(CODE.EQ.120.)GO TO 4800
C TiO
NELION=366
FUDGE=0.00
ISO1=16
ISO2=48
X1=0.
X2=-0.131
GO TO 5000
C TiO
490 NELION=366
FUDGE=0.00
ISO1=16
ISO2=49
X1=0.
X2=-1.259
GO TO 5000
500 IF(CODE.EQ.124.)GO TO 5010
C TiO
NELION=366
FUDGE=0.00
ISO1=16
ISO2=50
X1=0.
X2=-1.272
GO TO 5000
C VO
510 NELION=372
FUDGE=0.00
ISO1=16
ISO2=51
X1=0.
X2=-0.001
GO TO 5000
C CrH
5010 NELION=432
FUDGE=0.00
ISO1=50
ISO2=1
X1=-1.362
X2=0.
GO TO 5000
C CrH
520 NELION=432
FUDGE=0.00
ISO1=52
ISO2=1
X1=-0.077
X2=0.
GO TO 5000
C CrH
530 NELION=432
FUDGE=0.00
ISO1=53
ISO2=1
X1=-1.022
X2=0.
GO TO 5000
C CrH
5400 NELION=432
FUDGE=0.00
ISO1=54
ISO2=1
X1=-1.626
X2=0.
GO TO 5000
540 IF(CODE.EQ.124.)GO TO 5400
C FeH
NELION=444
FUDGE=0.00
ISO1=54
ISO2=1
X1=-1.237
X2=0.
GO TO 5000
C FeH
560 NELION=444
FUDGE=0.00
ISO1=56
ISO2=1
X1=-0.038
X2=0.
GO TO 5000
C FeH
570 NELION=444
FUDGE=0.00
ISO1=57
ISO2=1
X1=-1.658
X2=0.
GO TO 5000
C FeH
580 NEILON=444
ISO1=58
ISO2=1
X1=-2.553
X2=0.
GO TO 5000
C CO
1210 NELION=276
FUDGE=0.00
ISO1=12
ISO2=16
X1=-.005
X2=-.001
GO TO 5000
C CH
1220 NELION=246
FUDGE=0.00
ISO1=1
ISO2=12
X1=0.
X2=-.005
GO TO 5000
C C2
1300 NELION=264
FUDGE=0.00
ISO1=12
ISO2=13
X1=-.005
X2=-1.955
GO TO 5000
C CO
1310 NELION=276
FUDGE=0.00
ISO1=13
ISO2=16
X1=-1.955
X2=-.001
GO TO 5000
C CH
1320 NELION=246
FUDGE=0.00
ISO1=1
ISO2=13
X1=0.
X2=-1.955
GO TO 5000
C CN
1500 NELION=270
FUDGE=0.00
ISO1=12
ISO2=15
X1=-.005
X2=-2.444
GO TO 5000
C SiO
1800 NELION=330
FUDGE=0.00
ISO1=28
ISO2=18
X1=-.035
X2=-2.690
GO TO 5000
C CO
1810 NELION=276
FUDGE=0.00
ISO1=12
ISO2=18
X1=-.005
X2=-2.690
GO TO 5000
C SiO
2800 NELION=330
FUDGE=0.00
ISO1=28
ISO2=16
X1=-.035
X2=-.001
GO TO 5000
C SiO
2900 NELION=330
FUDGE=0.00
ISO1=29
ISO2=16
X1=-1.328
X2=-.001
GO TO 5000
C SiO
3000 NELION=330
FUDGE=0.00
ISO1=30
ISO2=16
X1=-1.510
X2=-.001
GO TO 5000
5000 GF=EXP((GFLOG+X1+X2+FUDGE)*2.30258509299405D0)
ELO=DMIN1(ABS(E),ABS(EP))
IXWL=DLOG(WLVAC)/RATIOLG+.5D0
NBUFF=IXWL-IXWLBEG+1
FREQ=2.99792458D17/WLVAC
CONGF=.01502D0*GF/FREQ
FRQ4PI=FREQ*12.5664D0
GAMMAR=10.**(LOGGR*.01)
C GUESSES
C ELECTRON
GAMMAS=3.D-5
GAMMAW=1.D-7
C VIBRATION-ROTATIONAL
IF(CLABELP(1:1).EQ.'X')THEN
GAMMAS=3.D-8
GAMMAW=1.D-8
ENDIF
GR=LOG10(GAMMAR)
GS=LOG10(GAMMAS)
GW=LOG10(GAMMAW)
GAMRF=GAMMAR/FRQ4PI
GAMSF=GAMMAS/FRQ4PI
GAMWF=GAMMAW/FRQ4PI
WRITE(12)NBUFF,CONGF,NELION,ELO,GAMRF,GAMSF,GAMWF
17 FORMAT(I10)
IF(NELION.EQ.270)THEN
C FIX REFERENCE
CREF='K'//CLABELP(7:8)
CLABELP=CLABELP(1:6)
ENDIF
LABELP(2)=ISOLAB(ISO)
IF(LINOUT.GE.0)WRITE(14)LINDAT8,LINDAT4
N=N+1
NLINES=NLINES+1
2000 CONTINUE
2001 WRITE(6,2002)ILINE
2002 FORMAT(I10,18H IS LAST LINE READ)
2005 WRITE(6,2006)N
2006 FORMAT(I10,' LINES ADDED TO TAPE 12')
WRITE(6,2007)NLINES
2007 FORMAT(I10,' LINES TOTAL ON TAPE 12')
REWIND 93
WRITE(93)NLINES,LENGTH,IFVAC,IFNLTE,N19,TURBV,DECKJ,IFPRED,
1WLBEG,WLEND,RESOLU,RATIO,RATIOLG,CUTOFF,LINOUT
99 PRINT 3,ILINE,WL,GFLOG,XJ,E,XJP,EP,CODE,LABEL(1),LABELP(1),ISO
3 FORMAT(I10,1X,F10.4,F7.3,F5.1,F12.3,F5.1,F12.3,F9.2,A8,2X,A8,I2)
CALL EXIT
END
|
