source/cluster/wham/src-M/rmsnat.f

   1       double precision function rmsnat(jcon)
   2       implicit real*8 (a-h,o-z)
   3       include 'DIMENSIONS'
   4       include 'sizesclu.dat'
   5       include 'DIMENSIONS.COMPAR'
   6       include 'COMMON.IOUNITS'
   7       include 'COMMON.CHAIN'
   8       include 'COMMON.INTERACT'
   9       include 'COMMON.VAR'
  10       include 'COMMON.CONTROL'
  11       double precision przes(3),obrot(3,3),cc(3,2*maxres),
  12      &   ccref(3,2*maxres)
  13       logical non_conv
  14       integer ishif,i,j,resprzesun
  15       rminrms=10.0d10
  16       rmsminsing=10d10
  17       nperm=1
  18 c      write (iout,*) "tu2", nres,nsup,nperm
  19       noverlap=nres
  20       if (nres.gt.nsup+nnt-1) noverlap=nsup+nnt-1
  21 c      write (iout,*) "tu3,",noverlap
  22       do i=1,symetr
  23        nperm=nperm*i
  24       enddo
  25       do kkk=1,nperm
  26        nnsup=0
  27        do i=1,noverlap
  28         if (itype(i).ne.ntyp1) then
  29           nnsup=nnsup+1
  30           do j=1,3
  31             cc(j,nnsup)=c(j,i)
  32             ccref(j,nnsup)=cref_pdb(j,i,kkk)
  33           enddo
  34 c          write (iout,'(i5,3f10.5,5x,3f10.5)')
  35 c     &     nnsup,(cc(j,nnsup),j=1,3),(ccref(j,nnsup),j=1,3)
  36         endif
  37        enddo
  38        call fitsq(rms,cc(1,1),ccref(1,1),nnsup,przes,obrot,non_conv)
  39        if (non_conv) then
  40         print *,'Error: FITSQ non-convergent, jcon',jcon,i
  41         rms=1.0d10
  42        else if (rms.lt.-1.0d-6) then
  43         print *,'Error: rms^2 = ',rms,jcon,i
  44         rms = 1.0d10
  45        else if (rms.ge.1.0d-6 .and. rms.lt.0) then
  46         rms=0.0d0
  47        endif
  48        if (rms.le.rminrms) rminrms=rms
  49 c       write (iout,*) "kkk",kkk," rmsnat",rms , rminrms
  50       enddo
  51       rmsnat = dsqrt(rminrms)
  52 C      write (iout,*)  "analysys",rmsnat, anatemp
  53 C      liczenie rmsdla pojedynczego lancucha
  54       return
  55       end
  56 c-----------------------------------------------------------------------------
  57       double precision function gyrate(jcon)
  58       implicit real*8 (a-h,o-z)
  59       include 'DIMENSIONS'
  60       include 'COMMON.INTERACT'
  61       include 'COMMON.CHAIN'
  62       double precision cen(3),rg
  63
  64       do j=1,3
  65        cen(j)=0.0d0
  66       enddo
  67
  68       do i=nnt,nct
  69           do j=1,3
  70             cen(j)=cen(j)+c(j,i)
  71           enddo
  72       enddo
  73       do j=1,3
  74             cen(j)=cen(j)/dble(nct-nnt+1)
  75       enddo
  76       rg = 0.0d0
  77       do i = nnt, nct
  78         do j=1,3
  79          rg = rg + (c(j,i)-cen(j))**2
  80         enddo
  81       end do
  82       gyrate = dsqrt(rg/dble(nct-nnt+1))
  83       return
  84       end