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