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Merge branch 'multichain' of mmka:unres into multichain
[unres.git]
/
source
/
cluster
/
wham
/
src-M
/
main_clust.F
diff --git
a/source/cluster/wham/src-M/main_clust.F
b/source/cluster/wham/src-M/main_clust.F
index
f01f859
..
15e0bd0
100644
(file)
--- a/
source/cluster/wham/src-M/main_clust.F
+++ b/
source/cluster/wham/src-M/main_clust.F
@@
-34,7
+34,7
@@
C
DIMENSION NN(maxconf),DISNN(maxconf)
LOGICAL FLAG(maxconf)
integer i,j,k,l,m,n,len,lev,idum,ii,ind,ioffset,jj,icut,ncon,
DIMENSION NN(maxconf),DISNN(maxconf)
LOGICAL FLAG(maxconf)
integer i,j,k,l,m,n,len,lev,idum,ii,ind,ioffset,jj,icut,ncon,
- & it,ncon_work,ind1
+ & it,ncon_work,ind1,kkk
double precision t1,t2,tcpu,difconf
double precision varia(maxvar)
double precision t1,t2,tcpu,difconf
double precision varia(maxvar)
@@
-140,9
+140,10
@@
C
c(l,k)=allcart(l,k,i)
enddo
enddo
c(l,k)=allcart(l,k,i)
enddo
enddo
+ kkk=1
do k=1,nres
do l=1,3
do k=1,nres
do l=1,3
- cref(l,k)=c(l,k)
+ cref(l,k,kkk)=c(l,k)
enddo
enddo
DO J=I+1,NCON_work
enddo
enddo
DO J=I+1,NCON_work
@@
-358,7
+359,7
@@
c write (iout,*) "tutaj",zzz
ibezperm=(run-1)*chalen+i
do j=1,3
xx(j,ii)=allcart(j,iaperm,jcon)
ibezperm=(run-1)*chalen+i
do j=1,3
xx(j,ii)=allcart(j,iaperm,jcon)
- yy(j,ii)=cref(j,ibezperm)
+ yy(j,ii)=cref(j,ibezperm,kkk)
enddo
enddo
enddo
enddo
enddo
enddo
@@
-372,7
+373,7
@@
c if (itype(i).ne.10) then
ii=ii+1
do j=1,3
xx(j,ii)=allcart(j,iaperm+nres,jcon)
ii=ii+1
do j=1,3
xx(j,ii)=allcart(j,iaperm+nres,jcon)
- yy(j,ii)=cref(j,ibezperm+nres)
+ yy(j,ii)=cref(j,ibezperm+nres,kkk)
enddo
enddo
c endif
enddo
enddo
c endif
@@
-392,7
+393,8
@@
c do i=nnt,nct
enddo
enddo
enddo
enddo
enddo
enddo
- call fitsq(rms,c(1,nstart),cref(1,nstart),nend-nstart+1,przes,
+ call fitsq(rms,c(1,nstart),cref(1,nstart,kkk),nend-nstart+1,
+ & przes,
& obrot,non_conv)
endif
if (rms.lt.0.0) then
& obrot,non_conv)
endif
if (rms.lt.0.0) then