update

[unres.git] / source / unres / src_MD-M / rmsd.F

diff --git a/source/unres/src_MD-M/rmsd.F b/source/unres/src_MD-M/rmsd.F
index 82749b4..e1e3a05 100644 (file)
--- a/source/unres/src_MD-M/rmsd.F
+++ b/source/unres/src_MD-M/rmsd.F
@@ -43,6 +43,7 @@ c---------------------------------------------------------------------------
       rminroz=100d2
 c      print *,"nz_start",nz_start," nz_end",nz_end
 c      if (symetr.le.1) then
+C       print *,nperm,"nperm"
       do kkk=1,nperm
 c      do i=nz_start,nz_end
 c        iatom=iatom+1
@@ -63,8 +64,9 @@ c      else
 c      do kkk=1,nperm
       iatom=0
       do i=nz_start,nz_end
-        iatom=iatom+1
         iti=itype(i)
+        if (iti.eq.ntyp1) cycle
+        iatom=iatom+1
         do k=1,3
          ccopy(k,iatom)=c(k,i+nstart_seq-nstart_sup)
          crefcopy(k,iatom)=cref(k,i,kkk)
@@ -81,14 +83,14 @@ c      enddo
 c      endif
       
 c ----- diagnostics
-c         do kkk=1,nperm
-c          write (iout,*) 'Ccopy and CREFcopy'
-c          print '(i5,3f10.5,5x,3f10.5)',(k,(ccopy(j,k),j=1,3),
-c     &           (crefcopy(j,k),j=1,3),k=1,iatom)
-c          write (iout,'(i5,3f10.5,5x,3f10.5)') (k,(ccopy(j,k),j=1,3),
-c     &           (crefcopy(j,k),j=1,3),k=1,iatom)
-c         enddo
-c ----- end diagnostics
+C         do kkk=1,nperm
+C          write (iout,*) 'Ccopy and CREFcopy adasko',iatom
+C          print '(i5,3f10.5,5x,3f10.5)',(k,(ccopy(j,k),j=1,3),
+C     &           (crefcopy(j,k),j=1,3),k=1,iatom)
+C          write (iout,'(i5,3f10.5,5x,3f10.5)') (k,(ccopy(j,k),j=1,3),
+C     &           (crefcopy(j,k),j=1,3),k=1,iatom)
+C         enddo
+Cc ----- end diagnostics
 c      do kkk=1,nperm
       call fitsq(roznica,ccopy(1,1),crefcopy(1,1),iatom,
      &                                      przes,obrot,non_conv) 
@@ -108,7 +110,7 @@ c          call mpi_abort(mpi_comm_world,ierror,ierrcode)
           stop
 #endif
        endif
-c       write (iout,*) "roznica", roznica,kkk
+C       write (iout,*) "roznica", roznica,kkk
        if (roznica.le.rminroz) rminroz=roznica
        enddo
        drms=dsqrt(dabs(rminroz))