Merge branch 'devel' into feature-ga

[unres.git] / source / unres / src_MD / src / regularize.F

diff --git a/source/unres/src_MD/src/regularize.F b/source/unres/src_MD/src/regularize.F
deleted file mode 100644 (file)
index c506b8a..0000000
--- a/source/unres/src_MD/src/regularize.F
+++ /dev/null
@@ -1,76 +0,0 @@
-      subroutine regularize(ncart,etot,rms,cref0,iretcode)
-      implicit real*8 (a-h,o-z)
-      include 'DIMENSIONS'
-      include 'COMMON.SBRIDGE'
-      include 'COMMON.CHAIN'
-      include 'COMMON.INTERACT'
-      include 'COMMON.HEADER'
-      include 'COMMON.IOUNITS'
-      include 'COMMON.MINIM'
-      double precision przes(3),obrot(3,3),fhpb0(maxdim),varia(maxvar)
-      double precision cref0(3,ncart)
-      double precision energia(0:n_ene)
-      logical non_conv
-      link_end0=link_end
-      do i=1,nhpb
-        fhpb0(i)=forcon(i)
-      enddo
-      maxit_reg=2
-      print *,'Enter REGULARIZE: nnt=',nnt,' nct=',nct,' nsup=',nsup,
-     & ' nstart_seq=',nstart_seq,' nstart_sup',nstart_sup
-      write (iout,'(/a/)') 'Initial energies:'
-      call geom_to_var(nvar,varia)
-      call chainbuild
-      call etotal(energia(0))
-      etot=energia(0)
-      call enerprint(energia(0))
-      call fitsq(rms,c(1,nstart_seq),cref0(1,nstart_sup-1),
-     &  nsup,przes,obrot,non_conv)
-      write (iout,'(a,f10.5)') 
-     & 'Enter REGULARIZE: Initial RMS deviation:',dsqrt(dabs(rms))
-      write (*,'(a,f10.5)') 
-     & 'Enter REGULARIZE: Initial RMS deviation:',dsqrt(dabs(rms))
-      maxit0=maxit
-      maxfun0=maxfun
-      rtolf0=rtolf
-      maxit=100
-      maxfun=200
-      rtolf=1.0D-2
-      do it=1,maxit_reg
-        print *,'Regularization: pass:',it
-C Minimize with distance constraints, gradually relieving the weight.
-        call minimize(etot,varia,iretcode,nfun)
-        print *,'Etot=',Etot
-        if (iretcode.eq.11) return
-        call fitsq(rms,c(1,nstart_seq),cref0(1,nstart_sup-1),
-     &   nsup,przes,obrot,non_conv)
-        rms=dsqrt(rms)
-        write (iout,'(a,i2,a,f10.5,a,1pe14.5,a,i3/)') 
-     &   'Finish pass',it,', RMS deviation:',rms,', energy',etot,
-     &   ' SUMSL convergence',iretcode
-        do i=nss+1,nhpb
-          forcon(i)=0.1D0*forcon(i)
-        enddo
-      enddo
-C Turn off the distance constraints and re-minimize energy.
-      print *,'Final minimization ... '
-      maxit=maxit0
-      maxfun=maxfun0
-      rtolf=rtolf0
-      link_end=min0(link_end,nss)
-      call minimize(etot,varia,iretcode,nfun)
-      print *,'Etot=',Etot
-      call fitsq(rms,c(1,nstart_seq),cref0(1,nstart_sup-1),nsup,
-     &  przes,obrot,non_conv)
-      rms=dsqrt(rms)
-      write (iout,'(a,f10.5,a,1pe14.5,a,i3/)') 
-     & 'Final RMS deviation:',rms,' energy',etot,' SUMSL convergence',
-     & iretcode
-      link_end=link_end0
-      do i=nss+1,nhpb
-        forcon(i)=fhpb0(i)
-      enddo
-      call var_to_geom(nvar,varia)
-      call chainbuild
-      return
-      end