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SUBROUTINE MAKPOL(COORD)
IMPLICIT DOUBLE PRECISION (A-H, O-Z)
INCLUDE 'SIZES'
DIMENSION COORD(3,*)
************************************************************************
*
* MAKPOL TAKES A PRIMITIVE UNIT CELL AND GENERATES A TOTAL OF 'MERS'
* COPIES. THE RESULTING GEOMETRY IS PLACED IN GEO. ARRAYS LOC,
* XPARAM, NA, NB, NC, SIMBOL, TXTATM, LABELS, LOCPAR, IDEPFN, AND
* LOCDEP ARE EXPANDED TO SUIT. ARRAY TVEC IS MODIFIED, AS ARE SCALARS
* NVAR, NATOMS, AND NDEP.
*
* SYMMETRY IS FORCED ON, OR ADDED ON, IN ORDER TO MAKE THE NEW MERS
* EQUIVALENT TO THE SUPPLIED MER.
*
************************************************************************
CHARACTER KEYWRD*241, TXTATM*8, SIMBOL*10, LTXT*1
COMMON /KEYWRD/ KEYWRD
COMMON /GEOVAR/ NVAR, LOC(2,MAXPAR), IDUMY, XPARAM(MAXPAR)
COMMON /GEOM / GEO(3,NUMATM), XCOORD(3,NUMATM)
COMMON /ATOMTX/ LTXT, TXTATM(NUMATM)
COMMON /SIMBOL/ SIMBOL(MAXPAR)
COMMON /EULER / TVEC(3,3), ID
COMMON /GEOKST/ NATOMS,LABELS(NUMATM),
1NA(NUMATM),NB(NUMATM),NC(NUMATM)
COMMON /GEOSYM/ NDEP, LOCPAR(MAXPAR), IDEPFN(MAXPAR),
1 LOCDEP(MAXPAR)
IOFF=0
MERS=READA(KEYWRD,INDEX(KEYWRD,' MERS'))
DO 270 I=1,NATOMS
270 IF(LABELS(I).EQ.99)LABELS(I)=100
CALL GMETRY(GEO,COORD)
DO 280 I=1,NATOMS
280 IF(LABELS(I).EQ.100)LABELS(I)=99
NAN=NA(NATOMS-1)
NBN=NB(NATOMS-1)
NCN=NC(NATOMS-1)
DO 330 I=2,MERS+1
IM1=IOFF
IOFF=IOFF+NATOMS-2
C
C FILL THE NA, NB, AND NC ADDRESSES FOR THE NEW ATOMS
C
DO 310 J=1,NATOMS-2
IF(J.NE.1.AND.I.GT.MERS)GOTO 310
SIMBOL(IOFF+J)=SIMBOL(IM1+J)
IF(IOFF+J.NE.NATOMS-1)THEN
NA(IOFF+J)=NA(IM1+J)+NATOMS-2
NB(IOFF+J)=NB(IM1+J)+NATOMS-2
NC(IOFF+J)=NC(IM1+J)+NATOMS-2
ENDIF
LABELS(IOFF+J)=LABELS(IM1+J)
TXTATM(IOFF+J)=TXTATM(IM1+J)
DO 300 K=1,3
300 COORD(K,IOFF+J)=COORD(K,IM1+J)+TVEC(K,1)
310 CONTINUE
IF(I.EQ.2)THEN
C
C SPECIAL TREATMENT FOR THE FIRST THREE ATOMS OF THE SECOND MER
C
NA(NATOMS-1)=NAN
NB(NATOMS-1)=NBN
NC(NATOMS-1)=NCN
NB(NATOMS+0)=NA(NATOMS-2)
NC(NATOMS+0)=NB(NATOMS-2)
NC(NATOMS+1)=NA(NATOMS-2)
ENDIF
C# DO 320 J=1,NATOMS-2
C# 320 WRITE(6,'(3I5,3F12.5,3I4)')I,J,LABELS(IFF+J),
C# 1(COORD(K,IOFF+J),K=1,3),
C# 2NA(IOFF+J), NB(IOFF+J), NC(IOFF+J)
330 CONTINUE
C
C USE ATOMS OF FIRST MER TO DEFINE THE OTHER MERS. FOR ATOMS 1, 2, AND
C 3, USE DATA FROM THE SECOND MER.
C
DO 360 I=1,NATOMS-2
DO 350 K=1,3
IF(K.GE.I)THEN
KOFF=NATOMS-2
JOFF=3
ELSE
KOFF=0
JOFF=2
ENDIF
DO 340 J=JOFF,MERS+1
IF(I.NE.1.AND.J.GT.MERS) GOTO 340
NDEP=NDEP+1
LOCPAR(NDEP)=I+KOFF
IDEPFN(NDEP)=K
LOCDEP(NDEP)=(NATOMS-2)*(J-1)+I
340 CONTINUE
350 CONTINUE
360 CONTINUE
C
C CARTESIAN COORDINATES OF THE TV
C
LAST=(NATOMS-2)*MERS+2
COORD(1,LAST)=COORD(1,IOFF+1)
COORD(2,LAST)=COORD(2,IOFF+1)
COORD(3,LAST)=COORD(3,IOFF+1)
C
C REMOVE OPTIMIZATION FLAGS OF LAST TWO ATOMS SUPPLIED BY THE USER
C
DO 331 I=1,6
331 IF(LOC(1,NVAR).GT.NATOMS-2)NVAR=NVAR-1
C
C PUT ON OPTIMIZATION FLAGES FOR FIRST THREE ATOMS OF THE SECOND MER
C
LOC(1,NVAR+1)=NATOMS-1
LOC(2,NVAR+1)=1
LOC(1,NVAR+2)=NATOMS-1
LOC(2,NVAR+2)=2
LOC(1,NVAR+3)=NATOMS-1
LOC(2,NVAR+3)=3
LOC(1,NVAR+4)=NATOMS
LOC(2,NVAR+4)=2
LOC(1,NVAR+5)=NATOMS
LOC(2,NVAR+5)=3
LOC(1,NVAR+6)=NATOMS+1
LOC(2,NVAR+6)=3
C
C RE-DO SPECIFICATION OF THE TV
C
LABELS(LAST-1)=99
LABELS(LAST)=107
TXTATM(LAST-1)=' '
TXTATM(LAST)=' '
NA(LAST)=1
NB(LAST)=LAST-1
NC(LAST)=LAST-2
LOC(1,NVAR+7)=LAST
LOC(2,NVAR+7)=1
C
C CONVERT TO INTERNAL COORDINATES. USE CONNECTIVITY CREATED HERE
C
DEGREE=1.D0
NA(2)=-2
CALL XYZINT(COORD,LAST,NA,NB,NC,DEGREE,GEO)
C
C RE-SIZE THE TRANSLATION VECTOR
C
TVEC(1,1)=COORD(1,LAST)
TVEC(2,1)=COORD(2,LAST)
TVEC(3,1)=COORD(3,LAST)
C
C THE COORDINATES OF THE FIRST 3 ATOMS NEED TO BE OPTIMIZED
C
XPARAM(NVAR+1)=GEO(1,NATOMS-1)
XPARAM(NVAR+2)=GEO(2,NATOMS-1)
XPARAM(NVAR+3)=GEO(3,NATOMS-1)
XPARAM(NVAR+4)=GEO(2,NATOMS)
XPARAM(NVAR+5)=GEO(3,NATOMS)
XPARAM(NVAR+6)=GEO(3,NATOMS+1)
NATOMS=LAST
XPARAM(NVAR+7)=GEO(1,NATOMS)
NVAR=NVAR+7
WRITE(6,160)(I,(TVEC(J,I),J=1,3),I=1,ID)
150 FORMAT(/,' EXPANDED UNIT CELL TRANSLATION VECTORS',/
1/,' X Y Z')
160 FORMAT(' T',I1,' = ',F11.7,' ',F11.7,' ',F11.7)
WRITE(6,'(/,10X,A)')' EXPANDED POLYMER UNIT CELL'
CALL GEOUT(1)
RETURN
END
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