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SUBROUTINE GETGEG(IREAD,LABELS,GEO,NA,NB,NC,AMS,NATOMS,INT)
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
DIMENSION GEO(3,*),NA(*),NB(*),NC(*),AMS(*)
1,LABELS(*)
COMMON /GEOSYM/ NDEP, LOCPAR(MAXPAR), IDEPFN(MAXPAR),
1 LOCDEP(MAXPAR)
COMMON /SIMBOL/ SIMBOL(MAXPAR)
COMMON /ATMASS/ ATMASS(NUMATM)
COMMON /ATOMTX/ LTXT, TXTATM(NUMATM)
COMMON /GEOVAR/ NVAR, LOC(2,MAXPAR), IDUMY, XPARAM(MAXPAR)
DIMENSION ISTART(20), LGEO(3,100)
CHARACTER LINE*80, TGEO(3,100)*12, TXTATM*8, STRING*80, SIMBOL*10
LOGICAL LEADSP, INT
CHARACTER ELEMNT(107)*2, LTXT*1
DATA (ELEMNT(I),I=1,107)/' H','HE',
1 'LI','BE',' B',' C',' N',' O',' F','NE',
2 'NA','MG','AL','SI',' P',' S','CL','AR',
3 'K ','CA','SC','TI',' V','CR','MN','FE','CO','NI','CU',
4 'ZN','GA','GE','AS','SE','BR','KR',
5 'RB','SR',' Y','ZR','NB','MO','TC','RU','RH','PD','AG',
6 'CD','IN','SN','SB','TE',' I','XE',
7 'CS','BA','LA','CE','PR','ND','PM','SM','EU','GD','TB','DY',
8 'HO','ER','TM','YB','LU','HF','TA',' W','RE','OS','IR','PT',
9 'AU','HG','TL','PB','BI','PO','AT','RN',
1 'FR','RA','AC','TH','PA','U','NP','PU','AM','CM','BK','CF','XX',
2 'FM','MD','CB','++',' +','--',' -','TV'/
NERR=0
INT=.TRUE.
NUMAT=0
NA(1)=0
NB(1)=0
NC(1)=0
NB(2)=0
NC(2)=0
NC(3)=0
MAXTXT=0
DO 60 NATOMS=1,100
READ(IREAD,'(A)',END=70,ERR=70)LINE
IF(LINE.EQ.' ')GOTO 70
C
C SEE IF TEXT IS ASSOCIATED WITH THIS ELEMENT
C
I=INDEX(LINE,'(')
IF(I.NE.0)THEN
C
C YES, ELEMENT IS LABELLED.
C
K=INDEX(LINE,')')
TXTATM(NATOMS)=LINE(I:K)
MAXTXT=MAX(MAXTXT,K-I+1)
STRING=LINE(1:I-1)//LINE(K+1:)
LINE=STRING
ELSE
TXTATM(NATOMS)=' '
ENDIF
************************************************************************
DO 10 I=1,80
ILINE=ICHAR(LINE(I:I))
IF(ILINE.GE.ICHAR('a').AND.ILINE.LE.ICHAR('z')) THEN
LINE(I:I)=CHAR(ILINE+ICHAR('A')-ICHAR('a'))
ENDIF
10 CONTINUE
************************************************************************
NVALUE=0
LEADSP=.TRUE.
DO 20 I=1,80
IF (LEADSP.AND.LINE(I:I).NE.' ') THEN
NVALUE=NVALUE+1
ISTART(NVALUE)=I
END IF
LEADSP=(LINE(I:I).EQ.' ')
20 CONTINUE
DO 30 J=1,107
30 IF(INDEX(' '//LINE(ISTART(1):ISTART(1)+2),ELEMNT(J)//' ').NE.0)
1 GOTO 40
IF(INDEX(' '//LINE(ISTART(1):ISTART(1)+2),' X').NE.0) THEN
J=99
GOTO 40
ENDIF
WRITE(6,'(2A)')' ELEMENT NOT RECOGNIZED: ',
1LINE(ISTART(1):ISTART(1)+2)
NERR=NERR+1
40 LABELS(NATOMS)=J
IF(J.NE.99)THEN
NUMAT=NUMAT+1
ATMASS(NUMAT)=READA(LINE(1:MAX(ISTART(2)-1,1)),ISTART(1))
IF(ATMASS(NUMAT).GT.1.D-15)THEN
WRITE(6,'('' FOR ATOM'',I4,'' ISOTOPIC MASS:''
1 ,F15.5)')NATOMS, ATMASS(NUMAT)
ELSE
ATMASS(NUMAT)=AMS(J)
ENDIF
C# WRITE(6,*)NATOMS,NUMAT,ATMASS(NUMAT)
ENDIF
TGEO(1,NATOMS)=' '
TGEO(2,NATOMS)=' '
TGEO(3,NATOMS)=' '
IF(NATOMS.EQ.1) GOTO 50
NA(NATOMS)=READA(LINE,ISTART(2))
CALL GETVAL(LINE(ISTART(3):),GEO(1,NATOMS),TGEO(1,NATOMS))
IF(NATOMS.EQ.2) GOTO 50
NB(NATOMS)=READA(LINE,ISTART(4))
CALL GETVAL(LINE(ISTART(5):),GEO(2,NATOMS),TGEO(2,NATOMS))
IF(NATOMS.EQ.3) GOTO 50
NC(NATOMS)=READA(LINE,ISTART(6))
CALL GETVAL(LINE(ISTART(7):),GEO(3,NATOMS),TGEO(3,NATOMS))
50 CONTINUE
60 CONTINUE
70 NATOMS=NATOMS-1
DO 80 I=1,NATOMS
DO 80 J=1,3
80 LGEO(J,I)=-1
IVAR=-1
NVAR=0
NDEP=0
KERR=0
90 READ(IREAD,'(A)',END=180,ERR=180)LINE
IF(LINE.EQ.' ')THEN
IF(IVAR.EQ.-1)THEN
MERR=0
DO 110 I=1,NATOMS
DO 100 J=1,3
100 IF(GEO(J,I).LT.-998)MERR=MERR+1
110 CONTINUE
C
C IF ALL SYMBOLS ARE DEFINED, THEN DO NOT READ 'FIXED' SYMBOLS
C
IF(MERR.EQ.0) GOTO 180
IVAR=NVAR
GOTO 90
ELSE
GOTO 180
ENDIF
ENDIF
************************************************************************
DO 120 I=1,80
ILINE=ICHAR(LINE(I:I))
IF(ILINE.GE.ICHAR('a').AND.ILINE.LE.ICHAR('z')) THEN
LINE(I:I)=CHAR(ILINE+ICHAR('A')-ICHAR('a'))
ENDIF
120 CONTINUE
************************************************************************
DO 130 I=1,80
130 IF(LINE(I:I).NE.' ')GOTO 140
140 DO 150 L=I,I+12
150 IF(LINE(L:L).EQ.' ')GOTO 160
160 SUM=READA(LINE,L)
N=0
LERR=0
DO 170 J=1,NATOMS
DO 170 K=1,3
IF(TGEO(K,J).EQ.LINE(I:L) .OR.
1TGEO(K,J)(2:).EQ.LINE(I:L).AND.TGEO(K,J)(1:1).EQ.'-')THEN
IF(LGEO(K,J).NE.-1)LERR=1
LGEO(K,J)=LGEO(K,J)+1
N=N+1
GEO(K,J)=SUM
IF(N.EQ.1)THEN
NVAR=NVAR+1
LOC(1,NVAR)=J
LOC(2,NVAR)=K
XPARAM(NVAR)=SUM
SIMBOL(NVAR)=TGEO(K,J)
IF(SIMBOL(NVAR)(1:1).EQ.'-')THEN
WRITE(6,'(A)')' NEGATIVE SYMBOLICS MUST BE PRECEEDED BY '
+//' THE POSITIVE EQUIVALENT'
WRITE(6,'(A)')' FAULTY SYMBOLIC: '//SIMBOL(NVAR)
STOP
ENDIF
ENDIF
IF(N.GT.1)THEN
NDEP=NDEP+1
LOCPAR(NDEP)=LOC(1,NVAR)
IDEPFN(NDEP)=LOC(2,NVAR)
IF(TGEO(K,J)(1:1).EQ.'-')THEN
IDEPFN(NDEP)=14
IF(LOC(2,NVAR).NE.3) THEN
KERR=KERR+1
WRITE(6,'(2A)')' ONLY DIHEDRAL SYMBOLICS CAN BE'
1//' PRECEEDED BY A "-" SIGN'
ENDIF
ENDIF
LOCDEP(NDEP)=J
ENDIF
ENDIF
170 CONTINUE
KERR=KERR+LERR
IF(LERR.EQ.1)THEN
WRITE(6,'(2A)')' THE FOLLOWING SYMBOL HAS BEEN DEFINED MORE'//
1' THAN ONCE:',LINE(I:L)
NERR=NERR+1
ENDIF
IF(N.EQ.0)THEN
WRITE(6,'(2A)')' THE FOLLOWING SYMBOLIC WAS NOT USED:',LINE(I:L
1)
NERR=NERR+1
ENDIF
GOTO 90
180 CONTINUE
MERR=0
DO 200 I=1,NATOMS
DO 190 J=1,3
190 IF(GEO(J,I).LT.-998)MERR=MERR+1
C# WRITE(6,'(2X,A,3F12.6,3I4)')ELEMNT(LABELS(I)),
C# 1(GEO(J,I),J=1,3), NA(I), NB(I), NC(I)
200 CONTINUE
IF(MERR.NE.0)WRITE(6,'(I4,A)')MERR, ' GEOMETRY VARIABLES WERE NOT'
1//' DEFINED'
IF(MERR+KERR+NERR.NE.0)THEN
WRITE(6,'(A,I3,A)')
1' THE GEOMETRY DATA-SET CONTAINED',MERR+KERR+NERR,' ERRORS'
STOP
ENDIF
C
C SORT PARAMETERS TO BE OPTIMIZED INTO INCREASING ORDER OF ATOMS
C
IF(IVAR.NE.-1)NVAR=IVAR
DO 230 I=1,NVAR
J=100000
DO 210 L=I,NVAR
IF(J.GT.LOC(1,L)*4+LOC(2,L))THEN
K=L
J=LOC(1,L)*4+LOC(2,L)
ENDIF
210 CONTINUE
STRING(1:10)=SIMBOL(I)
SIMBOL(I)=SIMBOL(K)
SIMBOL(K)=STRING
SUM=XPARAM(I)
XPARAM(I)=XPARAM(K)
XPARAM(K)=SUM
DO 220 J=1,2
L=LOC(J,I)
LOC(J,I)=LOC(J,K)
220 LOC(J,K)=L
230 CONTINUE
C# IF(NVAR.NE.0)WRITE(6,'(//,'' PARAMETERS TO BE OPTIMIZED'')')
DEGREE=ASIN(1.D0)/90
DO 240 I=1,NVAR
C# WRITE(6,'(2I6,F12.6)')LOC(1,I),LOC(2,I),XPARAM(I)
240 IF(LOC(2,I).NE.1)XPARAM(I)=XPARAM(I)*DEGREE
C# IF(NDEP.NE.0)WRITE(6,'(//,'' SYMMETRY FUNCTIONS '')')
C# DO 28 I=1,NDEP
C# 28 WRITE(6,'(3I6)')LOCPAR(I),IDEPFN(I),LOCDEP(I)
LTXT=CHAR(MAXTXT)
RETURN
END
SUBROUTINE GETVAL(LINE,X,T)
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
CHARACTER LINE*80, T*12, CH1*1, CH2*1
CH1=LINE(1:1)
CH2=LINE(2:2)
IF((ICHAR(CH1).LT.ICHAR('A').OR.ICHAR(CH1).GT.ICHAR('Z')) .AND.
1(ICHAR(CH2).LT.ICHAR('A').OR.ICHAR(CH2).GT.ICHAR('Z')))THEN
C
C IS A NUMBER
C
X=READA(LINE,1)
T=' '
ELSE
I=INDEX(LINE,' ')
T=LINE(:I)
X=-999.D0
ENDIF
RETURN
END
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