CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C                                                                              C
C                                U N R E S                                     C
C                                                                              C
C Version for use in parameter optimization on fixed set of decoys             C
C                                                                              C
C A. Liwo 12/14/13                                                             C
C                                                                              C
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      implicit real*8 (a-h,o-z)
      include 'DIMENSIONS'
      include 'COMMON.TIME1'
      include 'COMMON.INTERACT'
      include 'COMMON.NAMES'
      include 'COMMON.GEO'
      include 'COMMON.HEADER'
      include 'COMMON.CONTROL'
      include 'COMMON.CONTACTS'
      include 'COMMON.CHAIN'
      include 'COMMON.VAR'
      include 'COMMON.IOUNITS'
      include 'COMMON.FFIELD'
      include 'COMMON.REMD'
      include 'COMMON.MD'
      include 'COMMON.SBRIDGE'
      double precision hrtime,mintime,sectime
      double precision energia(0:n_ene)

C Initializing variables, setting constants, translation of residue types
C to numeric types, etc. MUST be called.
      call init_task
C Read force field parameters and job setup data
      call readrtns
C
C
#ifdef MPI
With fine-graining energy, slaves compute only their energy chunks.
      if (fg_rank.gt.0) then
C Fine-grain slaves just do energy and gradient components.
        call ergastulum ! slave workhouse in Latin
      else
#endif
        if (indpdb.gt.0) then
          do ifile=1,npdbfile
            call pdbinput(ifile) 
            call exec_eeval_or_minim(energia(0))
            call statout(ifile,energia(0))
          enddo
        else
          call exec_eeval_or_minim(energia(0))
          call statout(1,energia(0))
        endif
#ifdef MPI
      endif
C Finish task.
      if (fg_rank.eq.0) call finish_task
#ifdef TIMING
       call print_detailed_timing
#endif
      call MPI_Finalize(ierr)
      stop 'Bye Bye...'
#else
      call dajczas(tcpu(),hrtime,mintime,sectime)
      stop '********** Program terminated normally.'
#endif
      end
c--------------------------------------------------------------------------
      subroutine exec_eeval_or_minim(energy)
      implicit real*8 (a-h,o-z)
      include 'DIMENSIONS'
#ifdef MPI
      include 'mpif.h'
#endif
      include 'COMMON.SETUP'
      include 'COMMON.TIME1'
      include 'COMMON.INTERACT'
      include 'COMMON.NAMES'
      include 'COMMON.GEO'
      include 'COMMON.HEADER'
      include 'COMMON.CONTROL'
      include 'COMMON.CONTACTS'
      include 'COMMON.CHAIN'
      include 'COMMON.VAR'
      include 'COMMON.IOUNITS'
      include 'COMMON.FFIELD'
      include 'COMMON.REMD'
      include 'COMMON.MD'
      include 'COMMON.SBRIDGE'
      include 'COMMON.ECOMPON'
      common /srutu/ icall
      double precision energy(0:n_ene)
      double precision energy_long(0:n_ene),energy_short(0:n_ene)
      double precision varia(maxvar)
      if (indpdb.eq.0) call chainbuild
#ifdef MPI
      time00=MPI_Wtime()
#else
      time00=tcpu()
#endif
      do i=nnt+1,nct-1
        do j=1,3
          dc(j,i)=c(j,i+1)-c(j,i)
        enddo
      enddo
      if (nnt.gt.1) then
        do j=1,3
          dc(j,1)=dc(j,3)
          c(j,1)=c(j,2)-dc(j,1)
        enddo
      endif
      if (nct.lt.nres) then
        do j=1,3
          dc(j,nres-1)=dc(j,nres-3)
          c(j,nres)=c(j,nres)+dc(j,nres-1)
        enddo
      endif 
      call cartprint
      call int_from_cart(.true.,.false.)
      write (iout,*) "Time for energy evaluation",time_ene

crc overlap test
      if (overlapsc) then 
        print *, 'Calling OVERLAP_SC'
        call overlap_sc(fail)
      endif 

      if (searchsc) then 
        call sc_move(2,nres-1,10,1d10,nft_sc,etot)
        print *,'SC_move',nft_sc,etot
        write(iout,*) 'SC_move',nft_sc,etot
      endif 

      call etotal(energy(0))
#ifdef MPI
      time_ene=MPI_Wtime()-time00
#else
      time_ene=tcpu()-time00
#endif
      if (regular) then
        call gen_dist_constr
        call regularize(nct-nnt+1,etot,rms,cref(1,nnt),iretcode)
        call etotal(energy(0))
        energy(0)=energy(0)-energy(14)
        etot=energy(0)
        call enerprint(energy(0))
        call intout
        if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
        write (iout,'(a,i3)') 'SUMSL return code:',iretcode
      else if (minim) then
        print *, 'Calling MINIM_DC'
#ifdef MPI
        time1=MPI_WTIME()
#else
        time1=tcpu()
#endif
        call minim_dc(etot,iretcode,nfun)
        print *,'SUMSL return code is',iretcode,' eval ',nfun
#ifdef MPI
        evals=nfun/(MPI_WTIME()-time1)
#else
        evals=nfun/(tcpu()-time1)
#endif
        print *,'# eval/s',evals
        print *,'refstr=',refstr
        call etotal(energy(0))
        etot = energy(0)
        call enerprint(energy(0))

        call intout
        call briefout(0,etot)
        if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
        write (iout,'(a,i3)') 'SUMSL return code:',iretcode
        write (iout,'(a,i20)') '# of energy evaluations:',nfun+1
        write (iout,'(a,f16.3)')'# of energy evaluations/sec:',evals
      else
        if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
      endif
      call enerprint(energy)
#define DEBUG
#ifdef DEBUG
c Check the correctness of energy components
      evdw=0.0d0
      etor=0.0d0
      esccor=0.0d0
      do i=1,ntyp
        do j=1,ntyp
          evdw=evdw+vdwcompon(i,j)
          etor=etor+torcompon(i,j)
          esccor=esccor+sccorcompon(i,j)
        enddo
      enddo
      ebe=0.0d0
      esc=0.0d0
      evdw2=0.0d0
      etord=0.0d0
      do i=1,ntyp
        ebe=ebe+becompon(i)
        esc=esc+sccompon(i)
        evdw2=evdw2+vdw2compon(i)
        etord=etord+tordcompon(i) 
      enddo
      write (iout,'(a8,1pe15.6)') "EVDW",evdw,"EVDW2",EVDW2,"EBEND",ebe,
     &  "ESCLOC",esc,"ETOR",etor,"ETORD",etord,"ESCCOR",esccor
#endif
#undef DEBUG
      if (outpdb) call pdbout(etot,titel(:32),ipdb)
      if (outmol2) call mol2out(etot,titel(:32))
      return
      end
c---------------------------------------------------------------------------