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r2sort.f
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1
SUBROUTINE
r2sort
(IJ,RIJ2)
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*
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*
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* Sorting of square chain distances.
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* ---------------------------------
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*
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include
'commonc.h'
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REAL*8
rij2(nmx,nmx)
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INTEGER
ij(nmx)
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*
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*
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rijmin=1.e30
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fmax = 0.0
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DO
i=1,n-1
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DO
j=i+1,n
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rij2(i,j) = (x(3*i-2)-x(3*j-2))**2+(x(3*i-1)-x(3*j-1))**2+
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& (x(3*i)-x(3*j))**2
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rij2(j,i)=rij2(i,j)
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* IF(RIJ2(I,J).LT.RIJMIN)THEN
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* RIJMIN=RIJ2(I,J)
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* Save dominant pair instead of smallest distance (08/09).
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IF
((m(i)+m(j))/rij2(i,j).GT.fmax)
THEN
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fmax=(m(i)+m(j))/rij2(i,j)
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ij(1)=i
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ij(2)=j
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END IF
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END DO
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END DO
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*
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l=2
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DO
i=1,n
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IF
(i.NE.ij(1).AND.i.NE.ij(2))
THEN
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l=l+1
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ij(l)=i
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END IF
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END DO
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*
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RETURN
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END
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r2sort.f
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