include 'COMMON.GEO'
include 'COMMON.HEADER'
include 'COMMON.CONTROL'
- include 'COMMON.CONTACTS'
+c include 'COMMON.CONTACTS'
include 'COMMON.CHAIN'
include 'COMMON.VAR'
include 'COMMON.IOUNITS'
C Read force field parameters and job setup data
call readrtns
C
-c write (iout,*) "After readrtns"
+ write (iout,*) "After readrtns"
+ call flush(iout)
call cartprint
call intout
if (me.eq.king .or. .not. out1file) then
call flush(iout)
C
if (modecalc.eq.-2) then
- call test
- stop
+c call test
+c stop
else if (modecalc.eq.-1) then
write(iout,*) "call check_sc_map next"
call check_bond
call ergastulum ! slave workhouse in Latin
else
#endif
+ if (indpdb.eq.0 .and. .not.read_cart) call chainbuild
+ if (indpdb.ne.0 .or. read_cart) then
+ dc(1,0)=c(1,1)
+ dc(2,0)=c(2,1)
+ dc(3,0)=c(3,1)
+ endif
if (modecalc.eq.0) then
write (iout,*) "Calling exec_eeval_or_minim"
- call cartprint
call exec_eeval_or_minim
else if (modecalc.eq.1) then
call exec_regularize
include 'COMMON.GEO'
include 'COMMON.HEADER'
include 'COMMON.CONTROL'
- include 'COMMON.CONTACTS'
+c include 'COMMON.CONTACTS'
include 'COMMON.CHAIN'
include 'COMMON.VAR'
include 'COMMON.IOUNITS'
include 'COMMON.REMD'
include 'COMMON.MD'
include 'COMMON.SBRIDGE'
- integer i,icall,iretcode,nfun
+ integer i,it,icall,iretcode,nfun
common /srutu/ icall
integer nharp,iharp(4,maxres/3)
integer nft_sc
- logical fail
+ logical fail,secondary_str /.true./
double precision energy(0:n_ene),etot,etota
double precision energy_long(0:n_ene),energy_short(0:n_ene)
double precision rms,frac,frac_nn,co
double precision varia(maxvar)
double precision time00,time1,time_ene,evals
+#ifdef LBFGS
+ character*9 status
+ integer niter
+ common /lbfgstat/ status,niter,nfun
+#endif
integer ilen
- if (indpdb.eq.0) call chainbuild
- if (indpdb.ne.0) then
+ if (indpdb.eq.0 .and. .not.read_cart) call chainbuild
+ if (indpdb.ne.0 .or. read_cart) then
dc(1,0)=c(1,1)
dc(2,0)=c(2,1)
dc(3,0)=c(3,1)
write (iout,*) "Energy evaluation/minimization"
call chainbuild_cart
c print *,'dc',dc(1,0),dc(2,0),dc(3,0)
+ if (nran_start.gt.0) then
+ write (iout,*)
+ & "Chains will be regenerated starting from residue",nran_start
+ do it=1,100
+ call gen_rand_conf_mchain(nran_start,*10)
+ write (iout,*) "Conformation successfully generated",it
+ goto 11
+ 10 write (iout,*) "Problems with regenerating chains",it
+ enddo
+ 11 continue
+ write (iout,*) "Cartesian coords after chain rebuild"
+ call cartprint
+ call chainbuild_cart
+ write (iout,*) "Cartesian coords after chainbuild_ecart"
+ call cartprint
+ call int_from_cart1(.false.)
+ call intout
+ endif
if (split_ene) then
print *,"Processor",myrank," after chainbuild"
icall=1
etota = energy(0)
etot =etota
call enerprint(energy(0))
+ if (secondary_str) then
call hairpin(.true.,nharp,iharp)
c print *,'after hairpin'
call secondary2(.true.)
+ endif
c print *,'after secondary'
if (minim) then
crc overlap test
+ if (indpdb.ne.0 .and. .not.dccart) then
+ call bond_regular
+ call chainbuild_extconf
+ call etotal(energy(0))
+ write (iout,*) "After bond regularization"
+ call enerprint(energy(0))
+ endif
+
if (overlapsc) then
- print *, 'Calling OVERLAP_SC'
+ write (iout,*) 'Calling OVERLAP_SC'
call overlap_sc(fail)
- print *,"After overlap_sc"
+ write (iout,*) "After overlap_sc"
+c cartname=prefix(:ilen(prefix))//'.x'
+c potE=etot
+c call cartoutx(0.0d0)
endif
if (searchsc) then
#endif
call minim_dc(etot,iretcode,nfun)
else
- if (indpdb.ne.0) then
- call bond_regular
- call chainbuild_extconf
- endif
call geom_to_var(nvar,varia)
- print *,'Calling MINIMIZE.'
+c print *,'Calling MINIMIZE.'
#ifdef MPI
time1=MPI_WTIME()
#else
#endif
call minimize(etot,varia,iretcode,nfun)
endif
+#ifdef LBFGS
+ print *,'LBFGS return code is',status,' eval ',nfun
+#else
print *,'SUMSL return code is',iretcode,' eval ',nfun
+#endif
#ifdef MPI
evals=nfun/(MPI_WTIME()-time1)
#else
#endif
print *,'# eval/s',evals
print *,'refstr=',refstr
+ if (secondary_str) then
call hairpin(.false.,nharp,iharp)
- print *,'after hairpin'
+c print *,'after hairpin'
call secondary2(.true.)
- print *,'after secondary'
+c print *,'after secondary'
+ endif
call etotal(energy(0))
etot = energy(0)
call enerprint(energy(0))
-
call intout
- if (out_int) call briefout(0,etot)
- if (out_cart) then
- cartname=prefix(:ilen(prefix))//'.x'
- potE=etot
- call cartoutx(0.0d0)
- endif
- if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
+#ifdef LBFGS
+ write (iout,'(a,a9)') 'LBFGS return code:',status
+ write (iout,'(a,i20)') '# of energy evaluations:',nfun+1
+ write (iout,'(a,f16.3)')'# of energy evaluations/sec:',evals
+#else
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
+ endif
+ if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
+ if (out_int) call briefout(0,etot)
+ if (out_cart) then
+ cartname=prefix(:ilen(prefix))//'.x'
+ potE=etot
+ call cartoutx(0.0d0)
endif
if (outpdb) call pdbout(etot,titel(:50),ipdb)
if (outmol2) call mol2out(etot,titel(:32))
include 'COMMON.GEO'
include 'COMMON.HEADER'
include 'COMMON.CONTROL'
- include 'COMMON.CONTACTS'
+c include 'COMMON.CONTACTS'
include 'COMMON.CHAIN'
include 'COMMON.VAR'
include 'COMMON.IOUNITS'
double precision energy(0:n_ene)
double precision etot,rms,frac,frac_nn,co
integer iretcode
+#ifdef LBFGS
+ character*9 status
+ integer niter,nfun
+ common /lbfgstat/ status,niter,nfun
+#endif
call gen_dist_constr
call sc_conf
if (outpdb) call pdbout(etot,titel(:50),ipdb)
if (outmol2) call mol2out(etot,titel(:32))
if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
+#ifdef LBFGS
+ write (iout,'(a,a9)') 'LBFGS return code:',status
+#else
write (iout,'(a,i3)') 'SUMSL return code:',iretcode
+#endif
return
end
c---------------------------------------------------------------------------
include 'COMMON.GEO'
include 'COMMON.HEADER'
include 'COMMON.CONTROL'
- include 'COMMON.CONTACTS'
+c include 'COMMON.CONTACTS'
include 'COMMON.CHAIN'
include 'COMMON.VAR'
include 'COMMON.IOUNITS'
include 'COMMON.GEO'
include 'COMMON.HEADER'
include 'COMMON.CONTROL'
- include 'COMMON.CONTACTS'
+c include 'COMMON.CONTACTS'
include 'COMMON.CHAIN'
include 'COMMON.VAR'
include 'COMMON.IOUNITS'
goto (10,20,30) icheckgrad
10 call check_ecartint
return
- 20 call check_cartgrad
+ 20 write (iout,*)
+ & "Checking the gradient of Cartesian coordinates disabled."
return
30 call check_eint
return
projects / unres.git / blobdiff