--- /dev/null
+CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
+C C
+C U N R E S C
+C C
+C Program to carry out conformational search of proteins in an united-residue C
+C approximation. C
+C C
+CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+
+
+#ifdef MPI
+ include 'mpif.h'
+ include 'COMMON.SETUP'
+#endif
+ 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
+ character*64 text_mode_calc(-2:14) /'test',
+ & 'SC rotamer distribution',
+ & 'Energy evaluation or minimization',
+ & 'Regularization of PDB structure',
+ & 'Threading of a sequence on PDB structures',
+ & 'Monte Carlo (with minimization) ',
+ & 'Energy minimization of multiple conformations',
+ & 'Checking energy gradient',
+ & 'Entropic sampling Monte Carlo (with minimization)',
+ & 'Energy map',
+ & 'CSA calculations',
+ & 'Not used 9',
+ & 'Not used 10',
+ & 'Soft regularization of PDB structure',
+ & 'Mesoscopic molecular dynamics (MD) ',
+ & 'Not used 13',
+ & 'Replica exchange molecular dynamics (REMD)'/
+ external ilen
+
+c call memmon_print_usage()
+
+ call init_task
+ if (me.eq.king)
+ & write(iout,*)'### LAST MODIFIED 03/28/12 23:29 by czarek'
+ if (me.eq.king) call cinfo
+C Read force field parameters and job setup data
+ call readrtns
+ call flush(iout)
+C
+ if (me.eq.king .or. .not. out1file) then
+ write (iout,'(2a/)')
+ & text_mode_calc(modecalc)(:ilen(text_mode_calc(modecalc))),
+ & ' calculation.'
+ if (minim) write (iout,'(a)')
+ & 'Conformations will be energy-minimized.'
+ write (iout,'(80(1h*)/)')
+ endif
+ call flush(iout)
+C
+ if (modecalc.eq.-2) then
+ call test
+ stop
+ else if (modecalc.eq.-1) then
+ write(iout,*) "call check_sc_map next"
+ call check_bond
+ stop
+ endif
+#ifdef MPI
+ 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 (modecalc.eq.0) then
+ call exec_eeval_or_minim
+ else if (modecalc.eq.1) then
+ call exec_regularize
+ else if (modecalc.eq.2) then
+ call exec_thread
+ else if (modecalc.eq.3 .or. modecalc .eq.6) then
+ call exec_MC
+ else if (modecalc.eq.4) then
+ call exec_mult_eeval_or_minim
+ else if (modecalc.eq.5) then
+ call exec_checkgrad
+ else if (ModeCalc.eq.7) then
+ call exec_map
+ else if (ModeCalc.eq.8) then
+ call exec_CSA
+ else if (modecalc.eq.11) then
+ call exec_softreg
+ else if (modecalc.eq.12) then
+ call exec_MD
+ else if (modecalc.eq.14) then
+ call exec_MREMD
+ else
+ write (iout,'(a)') 'This calculation type is not supported',
+ & ModeCalc
+ endif
+#ifdef MPI
+ endif
+C Finish task.
+ if (fg_rank.eq.0) call finish_task
+c call memmon_print_usage()
+#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_MD
+ include 'DIMENSIONS'
+#ifdef MPI
+ include "mpif.h"
+#endif
+ include 'COMMON.SETUP'
+ include 'COMMON.CONTROL'
+ include 'COMMON.IOUNITS'
+ if (me.eq.king .or. .not. out1file)
+ & write (iout,*) "Calling chainbuild"
+ call chainbuild
+ call MD
+ return
+ end
+c---------------------------------------------------------------------------
+ subroutine exec_MREMD
+ include 'DIMENSIONS'
+#ifdef MPI
+ include "mpif.h"
+ include 'COMMON.SETUP'
+ include 'COMMON.CONTROL'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.REMD'
+ if (me.eq.king .or. .not. out1file)
+ & write (iout,*) "Calling chainbuild"
+ call chainbuild
+ if (me.eq.king .or. .not. out1file)
+ & write (iout,*) "Calling REMD"
+ if (remd_mlist) then
+ call MREMD
+ else
+ do i=1,nrep
+ remd_m(i)=1
+ enddo
+ call MREMD
+ endif
+#else
+ write (iout,*) "MREMD works on parallel machines only"
+#endif
+ return
+ end
+c---------------------------------------------------------------------------
+ subroutine exec_eeval_or_minim
+ 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'
+ 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
+ call chainbuild_cart
+ if (split_ene) then
+ print *,"Processor",myrank," after chainbuild"
+ icall=1
+ call etotal_long(energy_long(0))
+ write (iout,*) "Printing long range energy"
+ call enerprint(energy_long(0))
+ call etotal_short(energy_short(0))
+ write (iout,*) "Printing short range energy"
+ call enerprint(energy_short(0))
+ do i=0,n_ene
+ energy(i)=energy_long(i)+energy_short(i)
+ write (iout,*) i,energy_long(i),energy_short(i),energy(i)
+ enddo
+ write (iout,*) "Printing long+short range energy"
+ call enerprint(energy(0))
+ endif
+ call etotal(energy(0))
+#ifdef MPI
+ time_ene=MPI_Wtime()-time00
+#else
+ time_ene=tcpu()-time00
+#endif
+ write (iout,*) "Time for energy evaluation",time_ene
+ print *,"after etotal"
+ etota = energy(0)
+ etot =etota
+ call enerprint(energy(0))
+ call hairpin(.true.,nharp,iharp)
+ call secondary2(.true.)
+ if (minim) then
+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
+
+ if (dccart) then
+ print *, 'Calling MINIM_DC'
+#ifdef MPI
+ time1=MPI_WTIME()
+#else
+ time1=tcpu()
+#endif
+ call minim_dc(etot,iretcode,nfun)
+ else
+ if (indpdb.ne.0) then
+ call bond_regular
+ call chainbuild
+ endif
+ call geom_to_var(nvar,varia)
+ print *,'Calling MINIMIZE.'
+#ifdef MPI
+ time1=MPI_WTIME()
+#else
+ time1=tcpu()
+#endif
+ call minimize(etot,varia,iretcode,nfun)
+ endif
+ 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 hairpin(.true.,nharp,iharp)
+ call secondary2(.true.)
+ 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
+ print *,'refstr=',refstr
+ if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
+ call briefout(0,etot)
+ endif
+ if (outpdb) call pdbout(etot,titel(:32),ipdb)
+ if (outmol2) call mol2out(etot,titel(:32))
+ return
+ end
+c---------------------------------------------------------------------------
+ subroutine exec_regularize
+ 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'
+ double precision energy(0:n_ene)
+
+ call gen_dist_constr
+ call sc_conf
+ call intout
+ 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
+ call briefout(0,etot)
+ if (outpdb) call pdbout(etot,titel(:32),ipdb)
+ if (outmol2) call mol2out(etot,titel(:32))
+ if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
+ write (iout,'(a,i3)') 'SUMSL return code:',iretcode
+ return
+ end
+c---------------------------------------------------------------------------
+ subroutine exec_thread
+ include 'DIMENSIONS'
+#ifdef MP
+ include "mpif.h"
+#endif
+ include "COMMON.SETUP"
+ call thread_seq
+ return
+ end
+c---------------------------------------------------------------------------
+ subroutine exec_MC
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ character*10 nodeinfo
+ double precision varia(maxvar)
+#ifdef MPI
+ include "mpif.h"
+#endif
+ include "COMMON.SETUP"
+ include 'COMMON.CONTROL'
+ call mcm_setup
+ if (minim) then
+#ifdef MPI
+ if (modecalc.eq.3) then
+ call do_mcm(ipar)
+ else
+ call entmcm
+ endif
+#else
+ if (modecalc.eq.3) then
+ call do_mcm(ipar)
+ else
+ call entmcm
+ endif
+#endif
+ else
+ call monte_carlo
+ endif
+ return
+ end
+c---------------------------------------------------------------------------
+ subroutine exec_mult_eeval_or_minim
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+#ifdef MPI
+ include 'mpif.h'
+ dimension muster(mpi_status_size)
+#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'
+ double precision varia(maxvar)
+ dimension ind(6)
+ double precision energy(0:n_ene)
+ logical eof
+ eof=.false.
+#ifdef MPI
+ if(me.ne.king) then
+ call minim_mcmf
+ return
+ endif
+
+ close (intin)
+ open(intin,file=intinname,status='old')
+ write (istat,'(a5,30a12)')"# ",
+ & (wname(print_order(i)),i=1,nprint_ene)
+ if (refstr) then
+ write (istat,'(a5,30a12)')"# ",
+ & (ename(print_order(i)),i=1,nprint_ene),
+ & "ETOT total","RMSD","nat.contact","nnt.contact","cont.order"
+ else
+ write (istat,'(a5,30a12)')"# ",
+ & (ename(print_order(i)),i=1,nprint_ene),"ETOT total"
+ endif
+
+ if (.not.minim) then
+ do while (.not. eof)
+ if (read_cart) then
+ read (intin,'(e15.10,e15.5)',end=1100,err=1100) time,ene
+ call read_x(intin,*11)
+#ifdef MPI
+c Broadcast the order to compute internal coordinates to the slaves.
+ if (nfgtasks.gt.1)
+ & call MPI_Bcast(6,1,MPI_INTEGER,king,FG_COMM,IERROR)
+#endif
+ call int_from_cart1(.false.)
+ else
+ read (intin,'(i5)',end=1100,err=1100) iconf
+ call read_angles(intin,*11)
+ call geom_to_var(nvar,varia)
+ call chainbuild
+ endif
+ write (iout,'(a,i7)') 'Conformation #',iconf
+ call etotal(energy(0))
+ call briefout(iconf,energy(0))
+ call enerprint(energy(0))
+ etot=energy(0)
+ if (refstr) then
+ call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
+ write (istat,'(i5,30(f12.3))') iconf,
+ & (energy(print_order(i)),i=1,nprint_ene),etot,
+ & rms,frac,frac_nn,co
+cjlee end
+ else
+ write (istat,'(i5,30(f12.3))') iconf,
+ & (energy(print_order(i)),i=1,nprint_ene),etot
+ endif
+ enddo
+1100 continue
+ goto 1101
+ endif
+
+ mm=0
+ imm=0
+ nft=0
+ ene0=0.0d0
+ n=0
+ iconf=0
+c do n=1,nzsc
+ do while (.not. eof)
+ mm=mm+1
+ if (mm.lt.nodes) then
+ if (read_cart) then
+ read (intin,'(e15.10,e15.5)',end=11,err=11) time,ene
+ call read_x(intin,*11)
+#ifdef MPI
+c Broadcast the order to compute internal coordinates to the slaves.
+ if (nfgtasks.gt.1)
+ & call MPI_Bcast(6,1,MPI_INTEGER,king,FG_COMM,IERROR)
+#endif
+ call int_from_cart1(.false.)
+ else
+ read (intin,'(i5)',end=11,err=11) iconf
+ call read_angles(intin,*11)
+ call geom_to_var(nvar,varia)
+ call chainbuild
+ endif
+
+ n=n+1
+ write (iout,*) 'Conformation #',iconf,' read'
+ imm=imm+1
+ ind(1)=1
+ ind(2)=n
+ ind(3)=0
+ ind(4)=0
+ ind(5)=0
+ ind(6)=0
+ ene0=0.0d0
+ call mpi_send(ind,6,mpi_integer,mm,idint,CG_COMM,
+ * ierr)
+ call mpi_send(varia,nvar,mpi_double_precision,mm,
+ * idreal,CG_COMM,ierr)
+ call mpi_send(ene0,1,mpi_double_precision,mm,
+ * idreal,CG_COMM,ierr)
+c print *,'task ',n,' sent to worker ',mm,nvar
+ else
+ call mpi_recv(ind,6,mpi_integer,mpi_any_source,idint,
+ * CG_COMM,muster,ierr)
+ man=muster(mpi_source)
+c print *,'receiving result from worker ',man,' (',iii1,iii,')'
+ call mpi_recv(varia,nvar,mpi_double_precision,
+ * man,idreal,CG_COMM,muster,ierr)
+ call mpi_recv(ene,1,
+ * mpi_double_precision,man,idreal,
+ * CG_COMM,muster,ierr)
+ call mpi_recv(ene0,1,
+ * mpi_double_precision,man,idreal,
+ * CG_COMM,muster,ierr)
+c print *,'result received from worker ',man,' sending now'
+
+ call var_to_geom(nvar,varia)
+ call chainbuild
+ call etotal(energy(0))
+ iconf=ind(2)
+ write (iout,*)
+ write (iout,*)
+ write (iout,*) 'Conformation #',iconf," sumsl return code ",
+ & ind(5)
+
+ etot=energy(0)
+ call enerprint(energy(0))
+ call briefout(it,etot)
+c if (minim) call briefout(it,etot)
+ if (refstr) then
+ call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
+ write (istat,'(i5,30(f12.3))') iconf,
+ & (energy(print_order(i)),i=1,nprint_ene),etot,
+ & rms,frac,frac_nn,co
+ else
+ write (istat,'(i5,30(f12.3))') iconf,
+ & (energy(print_order(i)),i=1,nprint_ene),etot
+ endif
+
+ imm=imm-1
+ if (read_cart) then
+ read (intin,'(e15.10,e15.5)',end=11,err=11) time,ene
+ call read_x(intin,*11)
+#ifdef MPI
+c Broadcast the order to compute internal coordinates to the slaves.
+ if (nfgtasks.gt.1)
+ & call MPI_Bcast(6,1,MPI_INTEGER,king,FG_COMM,IERROR)
+#endif
+ call int_from_cart1(.false.)
+ else
+ read (intin,'(i5)',end=11,err=11) iconf
+ call read_angles(intin,*11)
+ call geom_to_var(nvar,varia)
+ call chainbuild
+ endif
+ n=n+1
+ write (iout,*) 'Conformation #',iconf,' read'
+ imm=imm+1
+ ind(1)=1
+ ind(2)=n
+ ind(3)=0
+ ind(4)=0
+ ind(5)=0
+ ind(6)=0
+ call mpi_send(ind,6,mpi_integer,man,idint,CG_COMM,
+ * ierr)
+ call mpi_send(varia,nvar,mpi_double_precision,man,
+ * idreal,CG_COMM,ierr)
+ call mpi_send(ene0,1,mpi_double_precision,man,
+ * idreal,CG_COMM,ierr)
+ nf_mcmf=nf_mcmf+ind(4)
+ nmin=nmin+1
+ endif
+ enddo
+11 continue
+ do j=1,imm
+ call mpi_recv(ind,6,mpi_integer,mpi_any_source,idint,
+ * CG_COMM,muster,ierr)
+ man=muster(mpi_source)
+ call mpi_recv(varia,nvar,mpi_double_precision,
+ * man,idreal,CG_COMM,muster,ierr)
+ call mpi_recv(ene,1,
+ * mpi_double_precision,man,idreal,
+ * CG_COMM,muster,ierr)
+ call mpi_recv(ene0,1,
+ * mpi_double_precision,man,idreal,
+ * CG_COMM,muster,ierr)
+
+ call var_to_geom(nvar,varia)
+ call chainbuild
+ call etotal(energy(0))
+ iconf=ind(2)
+ write (iout,*)
+ write (iout,*)
+ write (iout,*) 'Conformation #',iconf," sumsl return code ",
+ & ind(5)
+
+ etot=energy(0)
+ call enerprint(energy(0))
+ call briefout(it,etot)
+ if (refstr) then
+ call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
+ write (istat,'(i5,30(f12.3))') iconf,
+ & (energy(print_order(i)),i=1,nprint_ene),etot,
+ & rms,frac,frac_nn,co
+ else
+ write (istat,'(i5,30(f12.3))') iconf,
+ & (energy(print_order(i)),i=1,nprint_ene),etot
+ endif
+ nmin=nmin+1
+ enddo
+1101 continue
+ do i=1, nodes-1
+ ind(1)=0
+ ind(2)=0
+ ind(3)=0
+ ind(4)=0
+ ind(5)=0
+ ind(6)=0
+ call mpi_send(ind,6,mpi_integer,i,idint,CG_COMM,
+ * ierr)
+ enddo
+#else
+ close (intin)
+ open(intin,file=intinname,status='old')
+ write (istat,'(a5,20a12)')"# ",
+ & (wname(print_order(i)),i=1,nprint_ene)
+ write (istat,'("# ",20(1pe12.4))')
+ & (weights(print_order(i)),i=1,nprint_ene)
+ if (refstr) then
+ write (istat,'(a5,20a12)')"# ",
+ & (ename(print_order(i)),i=1,nprint_ene),
+ & "ETOT total","RMSD","nat.contact","nnt.contact"
+ else
+ write (istat,'(a5,14a12)')"# ",
+ & (ename(print_order(i)),i=1,nprint_ene),"ETOT total"
+ endif
+ do while (.not. eof)
+ if (read_cart) then
+ read (intin,'(e15.10,e15.5)',end=1100,err=1100) time,ene
+ call read_x(intin,*11)
+#ifdef MPI
+c Broadcast the order to compute internal coordinates to the slaves.
+ if (nfgtasks.gt.1)
+ & call MPI_Bcast(6,1,MPI_INTEGER,king,FG_COMM,IERROR)
+#endif
+ call int_from_cart1(.false.)
+ else
+ read (intin,'(i5)',end=1100,err=1100) iconf
+ call read_angles(intin,*11)
+ call geom_to_var(nvar,varia)
+ call chainbuild
+ endif
+ write (iout,'(a,i7)') 'Conformation #',iconf
+ if (minim) call minimize(etot,varia,iretcode,nfun)
+ call etotal(energy(0))
+
+ etot=energy(0)
+ call enerprint(energy(0))
+ if (minim) call briefout(it,etot)
+ if (refstr) then
+ call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
+ write (istat,'(i5,18(f12.3))') iconf,
+ & (energy(print_order(i)),i=1,nprint_ene),
+ & etot,rms,frac,frac_nn,co
+cjlee end
+ else
+ write (istat,'(i5,14(f12.3))') iconf,
+ & (energy(print_order(i)),i=1,nprint_ene),etot
+ endif
+ enddo
+ 11 continue
+ 1100 continue
+#endif
+ return
+ end
+c---------------------------------------------------------------------------
+ subroutine exec_checkgrad
+ 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'
+ common /srutu/ icall
+ double precision energy(0:max_ene)
+c do i=2,nres
+c vbld(i)=vbld(i)+ran_number(-0.1d0,0.1d0)
+c if (itype(i).ne.10)
+c & vbld(i+nres)=vbld(i+nres)+ran_number(-0.001d0,0.001d0)
+c enddo
+ if (indpdb.eq.0) call chainbuild
+c do i=0,nres
+c do j=1,3
+c dc(j,i)=dc(j,i)+ran_number(-0.2d0,0.2d0)
+c enddo
+c enddo
+c do i=1,nres-1
+c if (itype(i).ne.10) then
+c do j=1,3
+c dc(j,i+nres)=dc(j,i+nres)+ran_number(-0.2d0,0.2d0)
+c enddo
+c endif
+c enddo
+c do j=1,3
+c dc(j,0)=ran_number(-0.2d0,0.2d0)
+c enddo
+ usampl=.true.
+ totT=1.d0
+ eq_time=0.0d0
+ call read_fragments
+ read(inp,*) t_bath
+c! t_bath = 300
+ call rescale_weights(t_bath)
+ call chainbuild_cart
+ call cartprint
+ call intout
+ icall=1
+ call etotal(energy(0))
+ etot = energy(0)
+ call enerprint(energy(0))
+ write (iout,*) "Uconst",Uconst," Uconst_back",uconst_back
+ print *,'icheckgrad=',icheckgrad
+ goto (10,20,30) icheckgrad
+ 10 call check_ecartint
+ return
+ 20 call check_cartgrad
+ return
+ 30 call check_eint
+ return
+ end
+c---------------------------------------------------------------------------
+ subroutine exec_map
+C Energy maps
+ call map_read
+ call map
+ return
+ end
+c---------------------------------------------------------------------------
+ subroutine exec_CSA
+#ifdef MPI
+ include "mpif.h"
+#endif
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+C Conformational Space Annealling programmed by Jooyoung Lee.
+C This method works only with parallel machines!
+#ifdef MPI
+csa call together
+ write (iout,*) "CSA is not supported in this version"
+#else
+csa write (iout,*) "CSA works on parallel machines only"
+ write (iout,*) "CSA is not supported in this version"
+#endif
+ return
+ end
+c---------------------------------------------------------------------------
+ subroutine exec_softreg
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CONTROL'
+ double precision energy(0:max_ene)
+ logical debug /.false./
+ call chainbuild
+ call etotal(energy(0))
+ call enerprint(energy(0))
+ if (.not.lsecondary) then
+ write(iout,*) 'Calling secondary structure recognition'
+ call secondary2(debug)
+ else
+ write(iout,*) 'Using secondary structure supplied in pdb'
+ endif
+
+ call softreg
+
+ call etotal(energy(0))
+ etot=energy(0)
+ call enerprint(energy(0))
+ call intout
+ call briefout(0,etot)
+ call secondary2(.true.)
+ if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
+ return
+ end
projects / unres.git / blobdiff