5 include "COMMON.INTERACT"
6 include "COMMON.IOUNITS"
7 integer nchain,i,ii,ipi,ipj,ipmin,j,jmin,k,ix,iy,iz,
10 integer ichain(2,20),iper(20),iaux
11 double precision dchain,dchainmin,cmchain(3,20)
16 if (itype(i).eq.ntyp1) then
28 write (iout,*) "Chains"
30 write (iout,*) i,ichain(1,i),ichain(2,i)
35 do j=ichain(1,i),ichain(2,i)
36 if (itype(j).eq.ntyp1) cycle
39 cmchain(k,i)=cmchain(k,i)+c(k,j)
43 cmchain(k,i)=cmchain(k,i)/ii
57 dchain=(cmchain(1,ipj)-cmchain(1,ipi)+ix*boxxsize)**2+
58 & (cmchain(2,ipj)-cmchain(2,ipi)+iy*boxysize)**2+
59 & (cmchain(3,ipj)-cmchain(3,ipi)+iz*boxzsize)**2
60 if (dchain.lt.dchainmin) then
71 cmchain(1,jmin)=cmchain(1,jmin)+ixmin*boxxsize
72 cmchain(2,jmin)=cmchain(2,jmin)+iymin*boxysize
73 cmchain(3,jmin)=cmchain(3,jmin)+izmin*boxzsize
74 do k=ichain(1,jmin),ichain(2,jmin)
75 c(1,k)=c(1,k)+ixmin*boxxsize
76 c(2,k)=c(2,k)+iymin*boxysize
77 c(3,k)=c(3,k)+izmin*boxzsize
79 write (iout,*) "jmin",jmin," ixmin",ixmin," iymin",iymin,