source/unres/src_MD-M-SAXS-homology/rmsd.F

   1       subroutine rms_nac_nnc(rms,frac,frac_nn,co,lprn)
   2         implicit real*8 (a-h,o-z)
   3         include 'DIMENSIONS'
   4         include 'COMMON.CHAIN'
   5         include 'COMMON.CONTACTS'
   6         include 'COMMON.IOUNITS'
   7         double precision przes(3),obr(3,3)
   8         logical non_conv,lprn
   9         rms=rmscalc(c(1,1),cref(1,1),ipermmin)
  10         call contact(.false.,ncont,icont,co)
  11         frac=contact_fract(ncont,ncont_ref,icont,icont_ref)
  12         frac_nn=contact_fract_nn(ncont,ncont_ref,icont,icont_ref)
  13         if (lprn) write (iout,'(a,f8.3/a,f8.3/a,f8.3/a,f8.3)')
  14      &    'RMS deviation from the reference structure:',rms,
  15      &    ' % of native contacts:',frac*100,
  16      &    ' % of nonnative contacts:',frac_nn*100,
  17      &    ' contact order:',co
  18
  19       return
  20       end
  21 c---------------------------------------------------------------------------
  22       subroutine rmsd_csa(drms)
  23       implicit real*8 (a-h,o-z)
  24       include 'DIMENSIONS'
  25 #ifdef MPI
  26       include 'mpif.h'
  27 #endif
  28       include 'COMMON.CHAIN'
  29       include 'COMMON.IOUNITS'
  30       include 'COMMON.INTERACT'
  31       logical non_conv
  32       double precision przes(3),obrot(3,3)
  33       double precision ccopy(3,maxres2+2),crefcopy(3,maxres2+2)
  34       kkk=1
  35       iatom=0
  36       do i=nz_start,nz_end
  37         iatom=iatom+1
  38         iti=itype(i)
  39         do k=1,3
  40          ccopy(k,iatom)=c(k,i)
  41          crefcopy(k,iatom)=crefjlee(k,i)
  42         enddo
  43         if (iz_sc.eq.1.and.iti.ne.10) then
  44           iatom=iatom+1
  45           do k=1,3
  46            ccopy(k,iatom)=c(k,nres+i)
  47            crefcopy(k,iatom)=crefjlee(k,nres+i)
  48           enddo
  49         endif
  50       enddo
  51
  52       call fitsq(roznica,ccopy(1,1),crefcopy(1,1),iatom,
  53      &                                      przes,obrot,non_conv)
  54       if (non_conv) then
  55           print *,'Problems in FITSQ!!! rmsd_csa'
  56           write (iout,*) 'Problems in FITSQ!!! rmsd_csa'
  57           print *,'Ccopy and CREFcopy'
  58           write (iout,*) 'Ccopy and CREFcopy'
  59           print '(i5,3f10.5,5x,3f10.5)',(k,(ccopy(j,k),j=1,3),
  60      &           (crefcopy(j,k),j=1,3),k=1,iatom)
  61           write (iout,'(i5,3f10.5,5x,3f10.5)') (k,(ccopy(j,k),j=1,3),
  62      &           (crefcopy(j,k),j=1,3),k=1,iatom)
  63 #ifdef MPI
  64           call mpi_abort(mpi_comm_world,ierror,ierrcode)
  65 #else
  66           stop
  67 #endif
  68        endif
  69        drms=dsqrt(dabs(roznica))
  70        return
  71        end
  72