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
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
write (iout,*) 'Calling OVERLAP_SC'
call overlap_sc(fail)
write (iout,*) "After overlap_sc"
+c cartname=prefix(:ilen(prefix))//'.x'
+c potE=etot
+c call cartoutx(0.0d0)
endif
if (searchsc) then
#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))