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SUBROUTINE CMSFIL
C
C THIS SUBROUTINE GENERATES THE WORKING SUBSTRUCTURE FILE AND
C APPLIES ALL TRANSFORMATIONS
C
EXTERNAL RSHIFT,ANDF
LOGICAL TDAT,XTRAN,XCSTM,IAUTO
CWKBI ALPHA-OSF 9/94
INTEGER SCR3, SCSFIL
INTEGER AAA(2),ANDF,RSHIFT,BUFEX,OUTT,
1 SCBDAT,BUF4,SCORE,TRN,SYM,COMBO,NAM(2),Z,SCMCON,
2 SCCSTM,CSTMID,CGID,BUF2,BUF3,BUF1,ECPT1,TWOJM1
DIMENSION RZ(1),ECPT(4),DOFN(6),LIST(32),TG(3,3),TG6(6,6),
1 TSAVE(6,6),TMAT(6,6),TC(3,3),TT(3,3),XX(3)
COMMON /CMB001/ SCR1,SCR2,SCBDAT,SCSFIL,SCCONN,SCMCON,SCTOC,
1 GEOM4,CASECC,SCCSTM,SCR3
COMMON /CMB002/ BUF1,BUF2,BUF3,BUF4,BUF5,SCORE,LCORE,INTP,OUTT
COMMON /CMB003/ COMBO(7,5),CONSET,IAUTO,TOLER,NPSUB,CONECT,TRAN,
1 MCON,RESTCT(7,7),ISORT,ORIGIN(7,3),IPRINT
COMMON /CMB004/ TDAT(6)
COMMON /GTMATX/ LOC1,KLTRAN,TRN,TT6(6,6),TC6(6,6)
COMMON /ZZZZZZ/ Z(1)
EQUIVALENCE (ECPT1,ECPT(1)), (RZ(1),Z(1))
DATA AAA / 4H CMS, 4HFIL /
DATA NHBGSS, NHCSTM,NHEQSS / 4HBGSS,4HCSTM,4HEQSS /
C
BUFEX = LCORE - BUF1 + BUF2
LCORE = BUFEX - 1
IF (LCORE .LT. 0) GO TO 620
LLCO = LCORE
IOEFIL = 310
IFILE = SCBDAT
CALL OPEN (*600,SCBDAT,Z(BUF4),0)
C
C READ GTRAN DATA INTO OPEN CORE
C
IF (TDAT(3) .OR. TDAT(6)) CALL SKPFIL (SCBDAT,1)
IF (.NOT.TDAT(6)) GO TO 20
KSGTRN = SCORE
CALL READ (*610,*10,SCBDAT,Z(KSGTRN),LLCO,1,KLGTRN)
GO TO 620
10 LLCO = LLCO - KLGTRN
KFGTRN = KSGTRN + KLGTRN - 1
GO TO 30
C
C READ TRANS DATA INTO OPEN CORE
C
20 KSTRAN = SCORE
GO TO 40
30 KSTRAN = KFGTRN + 1
40 IF (TDAT(3) .OR. TDAT(6)) CALL SKPFIL (SCBDAT,1)
IF (.NOT. TDAT(3)) GO TO 60
CALL READ (*610,*50,SCBDAT,Z(KSTRAN),LLCO,1,KLTRAN)
GO TO 620
50 LOC1 = KSTRAN
LLCO = LLCO - KLTRAN
XTRAN = .TRUE.
KFTRAN = KSTRAN + KLTRAN - 1
GO TO 70
60 LOC1 = 0
XTRAN = .FALSE.
70 CALL CLOSE (SCBDAT,1)
IFILE = SCSFIL
CALL OPEN (*600,SCSFIL,Z(BUF4),1)
IFILE = SCCSTM
CALL OPEN (*600,SCCSTM,Z(BUF3),1)
KKC = 0
C
C LOOP ON EACH PSEUDOSTRUCTURE
C
IFILE = SCR3
CALL OPEN (*600,SCR3,Z(BUF1),1)
IFILE = IOEFIL
CALL OPEN (*600,IOEFIL,Z(BUFEX),1)
LLCOLD = LLCO
C
DO 550 I = 1,NPSUB
LLCO = LLCOLD
NAM(1) = COMBO(I,1)
NAM(2) = COMBO(I,2)
TRN = COMBO(I,3)
SYM = COMBO(I,4)
NCOMP = COMBO(I,5)
C
C READ BGSS FOR I-TH PSEUDOSTRUCTURE
C
KSBGSS = KSTRAN
IF (XTRAN) KSBGSS = KSTRAN + KLTRAN
CALL SFETCH (NAM,NHBGSS,1,ITEST)
NGRP = 1
CALL SJUMP (NGRP)
CALL SUREAD (Z(KSBGSS),LLCO,KLBGSS,ITEST)
IF (KLBGSS.EQ.LLCO .AND. ITEST.NE.2) GO TO 620
LLCO = LLCO - KLBGSS
KFBGSS = KSBGSS + KLBGSS - 1
NIP = KLBGSS/4
C
C READ CSTM FOR THIS PSEUDOSTRUCTURE
C
CALL SFETCH (NAM,NHCSTM,1,ITEST)
XCSTM = .FALSE.
LOC2 = 0
IF (ITEST .EQ. 3) GO TO 80
KSCSTM = KFBGSS + 1
NGRP = 1
CALL SJUMP (NGRP)
CALL SUREAD (Z(KSCSTM),LLCO,KLCSTM,ITEST)
IF (KLCSTM.EQ.LLCO .AND. ITEST.NE.2) GO TO 620
LLCO = LLCO - KLCSTM
LOC2 = KSCSTM
XCSTM = .TRUE.
KFCSTM = KSCSTM + KLCSTM - 1
80 CONTINUE
C
C DEFINE OPEN CORE ARRAYS FOR NEW CID AND HPTR
C
KSNCID = KFBGSS + 1
IF (LOC2 .NE. 0) KSNCID = KFCSTM + 1
KLNCID = NIP
LLCO = LLCO - KLNCID
KFNCID = KSNCID + KLNCID - 1
C
KSHPTR = KFNCID + 1
KLHPTR = NIP
LLCO = LLCO - KLHPTR
KFHPTR = KSHPTR + KLHPTR - 1
C
C SET ARRAYS TO ZERO
C
DO 90 J = KSNCID,KFNCID
Z(J) = 0
90 CONTINUE
DO 100 J = KSHPTR,KFHPTR
Z(J) = 0
100 CONTINUE
C
C GET THE TRANS AND SYMT MATRIX FOR THIS PSEUDOSTRUCTURE
C
CALL GTMAT1 (SYM,TT)
C
C TRANSFORM THE COORDINATES IN THE BGSS, NOTE THAT THE ORIGINS
C FOR TRANSLATION ARE STORED IN ARRAY ORIGIN.
C
IF (TRN+SYM .EQ. 0) GO TO 130
DO 120 J = KSBGSS,KFBGSS,4
IF (Z(J) .EQ. -1) GO TO 120
CALL GMMATS (TT,3,3,0 ,RZ(J+1),3,1,0 ,XX)
DO 110 JJ = 1,3
RZ(J+JJ) = XX(JJ) + ORIGIN(I,JJ)
110 CONTINUE
120 CONTINUE
130 CONTINUE
C
C TRANSFORM DEGREES OF FREEDOM FOR EACH EQSS CONTAINED
C IN THE PSEUDOSTRUCTURE.
C
CALL WRITE (SCR3,TT6,36,1)
NHMAT = 1
CALL SFETCH (NAM,NHEQSS,1,ITEST)
KNEQSS = KFHPTR + 1
CALL SUREAD (Z(KNEQSS),4,KLEQSS,ITEST)
CALL SUREAD (Z(KNEQSS),-1,KLEQSS,ITEST)
LLCO = LLCO - 2*NCOMP
IFILE = SCMCON
CALL OPEN (*600,SCMCON,Z(BUF2),1)
DO 350 J = 1,NCOMP
KSEQSS = KFHPTR + 2*NCOMP
CALL SUREAD (Z(KSEQSS),LLCO,KLEQSS,ITEST)
IF (KLEQSS .EQ. 0) GO TO 340
IF (KLEQSS.EQ.LLCO .AND. ITEST.NE.2) GO TO 620
KFEQSS = KSEQSS + KLEQSS - 1
C
C LOOP ON EACH IP IN THE EQSS AND GENERATE TRANSFORMATION MATRIX
C
DO 330 JJ = KSEQSS,KFEQSS,3
IP = Z(JJ+1)
ICOMP = Z(JJ+2)
C
C GET CSTM FOR THIS IP
C
CSTMID = Z(KSBGSS+4*IP-4)
ECPT1 = CSTMID
IF (CSTMID .LT. 0) ECPT1 = 0
DO 140 JDH = 1,3
ECPT(JDH+1) = RZ(KSBGSS+4*IP-4+JDH)
140 CONTINUE
CALL GTMAT2 (LOC2,KLCSTM,ECPT,TC)
C
C TEST FOR POSSIBLE GTRAN
C
IGTRAN = 0
IF (.NOT.TDAT(6)) GO TO 170
CGID = 1000000*J + Z(JJ)
DO 150 K = KSGTRN,KFGTRN,5
IF (Z(K+3).EQ.CGID .AND. Z(K).EQ.I .AND. Z(K+1).EQ.J) GO TO 160
150 CONTINUE
C
C NO GTRAN
C
GO TO 170
160 CALL GTMAT3 (Z(K+4),TG,TG6,IKIND)
IGTRAN = 1
GO TO 180
170 CALL GTMAT3 (-1,TG,TG6,IKIND)
C
C ALL TRANSFORMATIONS HAVE BEEN FOUND, COMPUTE THE FINAL MATRIX TMAT
C
180 CALL GMMATS (TG6 ,6,6,1,TT6,6,6,0,TSAVE)
CALL GMMATS (TSAVE,6,6,0,TC6,6,6,0,TMAT )
C
C DECODE DEGREES OF FREEDOM AND FORM VECTOR
C
CALL DECODE (ICOMP,LIST,NDOF)
C
C FIND NEW DEGREES OF FREEDOM AND UPDATE EQSS
C
IF (CSTMID.NE.0 .AND. IGTRAN.EQ.0) GO TO 220
DO 200 I1 = 1,6
DOFN(I1) = 0.0
DO 190 I2 = 1,NDOF
L = LIST(I2) + 1
IF (ABS(TMAT(L,I1)) .LT. 1.0E-4) GO TO 190
DOFN(I1) = 1.0
GO TO 200
190 CONTINUE
200 CONTINUE
ICODE = 0
DO 210 I1 = 1,6
ICODE = ICODE + DOFN(I1)*2**(I1-1)
210 CONTINUE
GO TO 230
220 ICODE = ICOMP
230 Z(JJ+2) = ICODE
C
C WRITE IP,C ON SCRATCH TO COMPUTE NEW SIL,C
C
CALL WRITE (SCMCON,IP,1,0)
CALL WRITE (SCMCON,ICODE,1,0)
C
C UPDATE CID NUMBERS
C
IADD = KSBGSS + 4*IP - 4
IADD1 = KSNCID + IP - 1
IKKIND = IKIND + 1
GO TO (240,240,250,250,240,240,260,260,290,290,290,290,270,270,
1 280,280,290,290,290,290,290,290,290,290,290,290,290,290,
2 280,280,280,280,280,280,280), IKKIND
240 Z(IADD1) = Z(IADD)
IF (Z(IADD) .EQ. -1) Z(IADD1) = -100000000
IF (Z(IADD) .EQ. -2) Z(IADD1) = -200000000
GO TO 290
C
C COMMENTS FROM G.CHAN/UNISYS 9/92
C 250 AND 240 ARE IDENTICAL HERE. IS IT POSSIBLY AN ERROR HERE?
C
250 Z(IADD1) = Z(IADD)
IF (Z(IADD) .EQ. -1) Z(IADD1) = -100000000
IF (Z(IADD) .EQ. -2) Z(IADD1) = -200000000
GO TO 290
260 Z(IADD1) = 0
GO TO 290
270 Z(IADD1) = -TRN
GO TO 290
280 Z(IADD1) = -Z(K+4)
290 CONTINUE
C
C SET POINTERS FOR H MATRIX
C
ITIS = 0
IADD2 = KSHPTR + IP - 1
IF (CSTMID .LT. 0) GO TO 300
IF (Z(IADD2) .GT. 2) GO TO 330
IF (IKKIND.EQ. 3 .OR. IKKIND.EQ.4 .OR. IKKIND.EQ.13 .OR.
1 IKKIND.EQ.14) ITIS = 1
IF (IKKIND.EQ. 1 .OR. IKKIND.EQ.2 .OR. IKKIND.EQ. 5 .OR.
1 IKKIND.EQ. 6) ITIS = 2
IF (ITIS - 1) 320,300,310
300 Z(IADD2) = 0
GO TO 330
310 Z(IADD2) = 1
GO TO 330
320 CONTINUE
NHMAT = NHMAT + 1
Z(IADD2) = NHMAT
CALL WRITE (SCR3,TMAT,36,1)
330 CONTINUE
C
C INSERT MULTIPLE IP CODE
C
IF (NCOMP .NE. 1) CALL EQSCOD (KSEQSS,KLEQSS,Z(1))
C
C WRITE EQSS ON FILE SCSFIL
C
340 CALL WRITE (SCSFIL,Z(KSEQSS),KLEQSS,1)
TWOJM1 = 2*(J-1)
IF (ANDF(RSHIFT(IPRINT,19),1) .EQ. 1)
1 CALL CMIWRT (1,NAM,Z(KNEQSS+TWOJM1),KSEQSS,KLEQSS,Z,Z)
350 CONTINUE
CALL EOF (SCR3)
CALL CLOSE (SCMCON,1)
C
C GENERATE NEW SIL,C LIST
C
IFILE = SCMCON
CALL OPEN (*600,SCMCON,Z(BUF2),0)
CALL READ (*360,*360,SCMCON,Z(KSEQSS),LLCO,1,NNN)
GO TO 620
360 CALL SORT (0,0,2,1,Z(KSEQSS),NNN)
KSEJ = KSEQSS + NNN - 1
I1 = KSEQSS
I2 = KSEQSS + 2
370 IF (I2-KSEQSS .GE. NNN) GO TO 400
IF (Z(I1) .EQ. Z(I2)) GO TO 380
I1 = I1 + 2
I2 = I2 + 2
GO TO 370
380 DO 390 J = I2,KSEJ
390 Z(J-2) = Z(J)
KSEJ = KSEJ - 2
NNN = NNN - 2
GO TO 370
400 CONTINUE
Z(KSEQSS) = 1
DO 410 J = 3,NNN,2
JJ = J - 1
ICODE = Z(KSEQSS+JJ-1)
CALL DECODE (ICODE,LIST,NDOF)
Z(KSEQSS+JJ) = Z(KSEQSS+JJ-2) + NDOF
410 CONTINUE
CALL WRITE (SCSFIL,Z(KSEQSS),NNN,1)
CALL SUREAD (Z(KSEQSS),LLCO,KLEQSS,ITEST)
CALL WRITE (IOEFIL,Z(KSEQSS),KLEQSS,1)
CALL CLOSE (SCMCON,1)
C
C PRINT EQSS SIL LIST IF REQUESTED
C
IF (ANDF(RSHIFT(IPRINT,19),1) .EQ. 1)
1 CALL CMIWRT (8,NAM,0,KSEQSS,KLEQSS,Z,Z)
C
C UPDATE CSTM NUMBERING SYSTEM
C KKC IS TRANSFORMED SYSTEM COORD. ID
C
IP = 0
DO 540 I6 = KSNCID,KFNCID
IP = IP + 1
LOC = KSBGSS + 4*(IP-1)
IF (Z(I6) .EQ. 100000000) GO TO 540
IF (Z(I6)) 430,520,420
420 I1 = KSCSTM
I2 = KFCSTM
GO TO 440
430 IF (Z(I6) .EQ. -100000000) GO TO 530
I1 = KSTRAN
I2 = KFTRAN
440 KKC = KKC + 1
IF (IAUTO) GO TO 480
IF (KKC .GT. 1) GO TO 460
CALL PAGE1
CALL PAGE2 (5)
WRITE (OUTT,450)
450 FORMAT (//45X,'SUMMARY OF OVERALL SYSTEM COORDINATES', //36X,
1 'PSEUDO STRUCTURE ID. SYSTEM COORD.ID USER COORD.ID',/)
460 CALL PAGE2 (1)
WRITE (OUTT,470) I,KKC,Z(LOC)
470 FORMAT (43X,I6,14X,I6,11X,I6)
480 LOOK4 = Z(I6)
DO 500 J6 = I1,I2,14
IF (IABS(Z(I6)) .NE. Z(J6)) GO TO 500
IF (Z(I6) .LE. 0) GO TO 490
CALL GMMATS (TT,3,3,0,Z(J6+5),3,3,0,TC)
CALL WRITE (SCCSTM,KKC,1,0)
CALL WRITE (SCCSTM,Z(J6+1),4,0)
CALL WRITE (SCCSTM,TC,9,0)
GO TO 500
490 CONTINUE
CALL WRITE (SCCSTM,KKC,1,0)
CALL WRITE (SCCSTM,Z(J6+1),13,0)
500 CONTINUE
C
C FIND OTHER CIDS THAT ARE THE SAME
C
IIP = 0
DO 510 J6 = KSNCID,KFNCID
IIP = IIP + 1
IF (Z(J6).NE. LOOK4) GO TO 510
LOC = KSBGSS + 4*(IIP-1)
Z(LOC) = KKC
Z(J6) = 100000000
510 CONTINUE
GO TO 540
520 Z(LOC) = 0
GO TO 540
530 Z(LOC) = -1
IF (Z(I6) .EQ. -200000000) Z(LOC) = -2
540 CONTINUE
C
C WRITE PROCESSED BGSS
C
CALL WRITE (SCSFIL,Z(KSBGSS),KLBGSS,1)
IF (ANDF(RSHIFT(IPRINT,18),1) .EQ. 1)
1 CALL CMIWRT (2,NAM,NAM,KSBGSS,KLBGSS,Z(1),Z(1) )
C
C WRITE ARRAY OF H POINTERS
C
CALL WRITE (SCSFIL,Z(KSHPTR),KLHPTR,1)
CALL EOF (SCSFIL)
550 CONTINUE
C
CALL CLOSE (SCR3,1)
CALL CLOSE (SCSFIL,1)
CALL WRITE (SCCSTM,TMAT,0,1)
CALL CLOSE (SCCSTM,1)
CALL CLOSE (IOEFIL,1)
LCORE = BUFEX + BUF1 - BUF2
RETURN
C
600 IMSG = -1
GO TO 630
610 IMSG = -2
GO TO 630
620 IMSG = -8
630 CALL MESAGE (IMSG,IFILE,AAA)
RETURN
END
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