source/unres/src-HCD-5D/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
  22 c---------------------------------------------------------------------------
  23       subroutine rms_template(k,rms)
  24         implicit real*8 (a-h,o-z)
  25         include 'DIMENSIONS'
  26         include 'COMMON.CHAIN'
  27         include 'COMMON.CONTACTS'
  28         include 'COMMON.IOUNITS'
  29         integer k
  30         double precision przes(3),obr(3,3)
  31         logical non_conv,lprn
  32         rms=rmscalc(c(1,1),chomo(1,1,k),ipermmin)
  33       return
  34       end
  35
  36 c---------------------------------------------------------------------------
  37       subroutine rmsd_csa(drms)
  38       implicit real*8 (a-h,o-z)
  39       include 'DIMENSIONS'
  40 #ifdef MPI
  41       include 'mpif.h'
  42 #endif
  43       include 'COMMON.CHAIN'
  44       include 'COMMON.IOUNITS'
  45       include 'COMMON.INTERACT'
  46       logical non_conv
  47       double precision przes(3),obrot(3,3)
  48       double precision ccopy(3,maxres2+2),crefcopy(3,maxres2+2)
  49       kkk=1
  50       iatom=0
  51       do i=nz_start,nz_end
  52         iatom=iatom+1
  53         iti=itype(i)
  54         do k=1,3
  55          ccopy(k,iatom)=c(k,i)
  56          crefcopy(k,iatom)=crefjlee(k,i)
  57         enddo
  58         if (iz_sc.eq.1.and.iti.ne.10) then
  59           iatom=iatom+1
  60           do k=1,3
  61            ccopy(k,iatom)=c(k,nres+i)
  62            crefcopy(k,iatom)=crefjlee(k,nres+i)
  63           enddo
  64         endif
  65       enddo
  66
  67       call fitsq(roznica,ccopy(1,1),crefcopy(1,1),iatom,
  68      &                                      przes,obrot,non_conv)
  69       if (non_conv) then
  70           print *,'Problems in FITSQ!!! rmsd_csa'
  71           write (iout,*) 'Problems in FITSQ!!! rmsd_csa'
  72           print *,'Ccopy and CREFcopy'
  73           write (iout,*) 'Ccopy and CREFcopy'
  74           print '(i5,3f10.5,5x,3f10.5)',(k,(ccopy(j,k),j=1,3),
  75      &           (crefcopy(j,k),j=1,3),k=1,iatom)
  76           write (iout,'(i5,3f10.5,5x,3f10.5)') (k,(ccopy(j,k),j=1,3),
  77      &           (crefcopy(j,k),j=1,3),k=1,iatom)
  78 #ifdef MPI
  79           call mpi_abort(mpi_comm_world,ierror,ierrcode)
  80 #else
  81           stop
  82 #endif
  83        endif
  84        drms=dsqrt(dabs(roznica))
  85        return
  86        end
  87