X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Frmsd.F;fp=source%2Funres%2Fsrc_MD-M%2Frmsd.F;h=907d448c5ec6893efc82c9ceeef18615a4f92dbd;hb=7308760ff07636ef6b1ee28d8c3a67a23c14b34b;hp=82749b4feb95b727bb2fa30848186bc1e9c12bf8;hpb=9a54ab407f6d0d9d564d52763b3e2136450b9ffc;p=unres.git

diff --git a/source/unres/src_MD-M/rmsd.F b/source/unres/src_MD-M/rmsd.F
index 82749b4..907d448 100644
--- 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
@@ -81,14 +82,14 @@ 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 +109,7 @@ 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))