--- /dev/null
+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---------------------------------------------------------------------------
projects / unres.git / blobdiff