Wprowadzenie do Clustrowania D-aminokwasow w polu Yi

[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,
-     & it,ncon_work,ind1
+     & it,ncon_work,ind1,kkk
       double precision t1,t2,tcpu,difconf
       
       double precision varia(maxvar)
@@ -140,9 +140,10 @@ C
             c(l,k)=allcart(l,k,i)
           enddo 
         enddo
+        kkk=1
         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
@@ -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)
-            yy(j,ii)=cref(j,ibezperm)
+            yy(j,ii)=cref(j,ibezperm,kkk)
           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)
-              yy(j,ii)=cref(j,ibezperm+nres)
+              yy(j,ii)=cref(j,ibezperm+nres,kkk)
             enddo
            enddo
 c          endif
@@ -392,7 +393,8 @@ c        do i=nnt,nct
           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