dzialajacy wham+poprawka w funckji energi+ poprawka w czytaniu

[unres.git] / source / wham / src-M / readpdb.f

diff --git a/source/wham/src-M/readpdb.f b/source/wham/src-M/readpdb.f
index 93c9cbe..fa2d05d 100644 (file)
--- a/source/wham/src-M/readpdb.f
+++ b/source/wham/src-M/readpdb.f
@@ -173,17 +173,19 @@ c       write (iout,*) "spraw lancuchy",(c(j,i),j=1,3)
         do j=1,3
           cref(j,i,cou)=c(j,i)
           cref(j,i+nres,cou)=c(j,i+nres)
-          if (i.le.nres) then
+          if ((i.le.nres).and.(symetr.gt.1)) then
           chain_rep(j,lll,kkk)=c(j,i)
           chain_rep(j,lll+nres,kkk)=c(j,i+nres)
           endif
          enddo
       enddo
+      if (symetr.gt.1) then
       do j=1,3
       chain_rep(j,chain_length,symetr)=chain_rep(j,chain_length,1)
       chain_rep(j,chain_length+nres,symetr)
      &=chain_rep(j,chain_length+nres,1)
       enddo
+      endif
 c diagnostic
 
 c diagnostic