source/unres/src-HCD-5D/regularize.F

   1       subroutine regularize(ncart,etot,rms,cref0,iretcode)
   2       implicit real*8 (a-h,o-z)
   3       include 'DIMENSIONS'
   4       include 'COMMON.SBRIDGE'
   5       include 'COMMON.CHAIN'
   6       include 'COMMON.INTERACT'
   7       include 'COMMON.HEADER'
   8       include 'COMMON.IOUNITS'
   9       include 'COMMON.MINIM'
  10       double precision przes(3),obrot(3,3),fhpb0(maxdim_cont),
  11      & varia(maxvar)
  12       double precision cref0(3,ncart)
  13       double precision energia(0:n_ene)
  14       logical non_conv
  15       link_end0=link_end
  16       do i=1,nhpb
  17         fhpb0(i)=forcon(i)
  18       enddo
  19       maxit_reg=2
  20       print *,'Enter REGULARIZE: nnt=',nnt,' nct=',nct,' nsup=',nsup,
  21      & ' nstart_seq=',nstart_seq,' nstart_sup',nstart_sup
  22       write (iout,'(/a/)') 'Initial energies:'
  23       call geom_to_var(nvar,varia)
  24       call chainbuild
  25       call etotal(energia(0))
  26       etot=energia(0)
  27       call enerprint(energia(0))
  28       call fitsq(rms,c(1,nstart_seq),cref0(1,nstart_sup-1),
  29      &  nsup,przes,obrot,non_conv)
  30       write (iout,'(a,f10.5)')
  31      & 'Enter REGULARIZE: Initial RMS deviation:',dsqrt(dabs(rms))
  32       write (*,'(a,f10.5)')
  33      & 'Enter REGULARIZE: Initial RMS deviation:',dsqrt(dabs(rms))
  34       maxit0=maxit
  35       maxfun0=maxfun
  36       rtolf0=rtolf
  37       maxit=100
  38       maxfun=200
  39       rtolf=1.0D-2
  40       do it=1,maxit_reg
  41         print *,'Regularization: pass:',it
  42 C Minimize with distance constraints, gradually relieving the weight.
  43         call minimize(etot,varia,iretcode,nfun)
  44         print *,'Etot=',Etot
  45         if (iretcode.eq.11) return
  46         call fitsq(rms,c(1,nstart_seq),cref0(1,nstart_sup-1),
  47      &   nsup,przes,obrot,non_conv)
  48         rms=dsqrt(rms)
  49         write (iout,'(a,i2,a,f10.5,a,1pe14.5,a,i3/)')
  50      &   'Finish pass',it,', RMS deviation:',rms,', energy',etot,
  51      &   ' SUMSL convergence',iretcode
  52         do i=nss+1,nhpb
  53           forcon(i)=0.1D0*forcon(i)
  54         enddo
  55       enddo
  56 C Turn off the distance constraints and re-minimize energy.
  57       print *,'Final minimization ... '
  58       maxit=maxit0
  59       maxfun=maxfun0
  60       rtolf=rtolf0
  61       link_end=min0(link_end,nss)
  62       call minimize(etot,varia,iretcode,nfun)
  63       print *,'Etot=',Etot
  64       call fitsq(rms,c(1,nstart_seq),cref0(1,nstart_sup-1),nsup,
  65      &  przes,obrot,non_conv)
  66       rms=dsqrt(rms)
  67       write (iout,'(a,f10.5,a,1pe14.5,a,i3/)')
  68      & 'Final RMS deviation:',rms,' energy',etot,' SUMSL convergence',
  69      & iretcode
  70       link_end=link_end0
  71       do i=nss+1,nhpb
  72         forcon(i)=fhpb0(i)
  73       enddo
  74       call var_to_geom(nvar,varia)
  75       call chainbuild
  76       return
  77       end