character(len=16) :: form
integer :: IERROR,ERRCODE
#endif
+ integer :: iranmin,itrial,itmp
! include 'COMMON.SETUP'
! include 'COMMON.CONTROL'
! include 'COMMON.VAR'
if(me.eq.king.or..not.out1file) &
write(iout,*) 'SUMSL return code is',iretcode,' eval ',nfun
endif
+ if(iranconf.ne.0) then
+!c 8/22/17 AL Loop to produce a low-energy random conformation
+ DO iranmin=1,40
+ if (overlapsc) then
+ if(me.eq.king.or..not.out1file) &
+ write (iout,*) 'Calling OVERLAP_SC'
+ call overlap_sc(fail)
+ endif !endif overlap
+
+ if (searchsc) then
+ call sc_move(2,nres-1,10,1d10,nft_sc,etot)
+ print *,'SC_move',nft_sc,etot
+ if(me.eq.king.or..not.out1file) &
+ write(iout,*) 'SC_move',nft_sc,etot
+ endif
+
+ if(dccart)then
+ print *, 'Calling MINIM_DC'
+ call minim_dc(etot,iretcode,nfun)
+ else
+ call geom_to_var(nvar,varia)
+ print *,'Calling MINIMIZE.'
+ call minimize(etot,varia,iretcode,nfun)
+ call var_to_geom(nvar,varia)
+ endif
+ if(me.eq.king.or..not.out1file) &
+ write(iout,*) 'SUMSL return code is',iretcode,' eval ',nfun
+
+ if (isnan(etot) .or. etot.gt.4.0d6) then
+ write (iout,*) "Energy too large",etot, &
+ " trying another random conformation"
+ do itrial=1,100
+ itmp=1
+ call gen_rand_conf(itmp,*30)
+ goto 40
+ 30 write (iout,*) 'Failed to generate random conformation', &
+ ', itrial=',itrial
+ write (*,*) 'Processor:',me, &
+ ' Failed to generate random conformation',&
+ ' itrial=',itrial
+ call intout
+#ifdef AIX
+ call flush_(iout)
+#else
+ call flush(iout)
+#endif
+ enddo
+ write (iout,'(a,i3,a)') 'Processor:',me, &
+ ' error in generating random conformation.'
+ write (*,'(a,i3,a)') 'Processor:',me, &
+ ' error in generating random conformation.'
+ call flush(iout)
+#ifdef MPI
+! call MPI_Abort(mpi_comm_world,error_msg,ierrcode)
+ call MPI_Abort(MPI_COMM_WORLD,IERROR,ERRCODE)
+#else
+ stop
+#endif
+ 40 continue
+ else
+ goto 44
+ endif
+ ENDDO
+
+ write (iout,'(a,i3,a)') 'Processor:',me, &
+ ' failed to generate a low-energy random conformation.'
+ write (*,'(a,i3,a,f10.3)') 'Processor:',me, &
+ ' failed to generate a low-energy random conformation.',etot
+ call flush(iout)
+ call intout
+#ifdef MPI
+! call MPI_Abort(mpi_comm_world,error_msg,ierrcode)
+ call MPI_Abort(MPI_COMM_WORLD,IERROR,ERRCODE)
+#else
+ stop
+#endif
+ 44 continue
+ endif
endif
call chainbuild_cart
call kinetic(EK)
dV=2.0D0*5.0D0*deg2rad*deg2rad
print *,'dv=',dv
do 10 it=1,1
- if (it.eq.10) goto 10
+ if ((it.eq.10).or.(it.eq.ntyp1)) goto 10
open (20,file=restyp(it,1)//'_distr.sdc',status='unknown')
call gen_side(it,90.0D0 * deg2rad,al,om,fail)
close (20)
subroutine gen_rand_conf(nstart,*)
! Generate random conformation or chain cut and regrowth.
use mcm_data
+ use random, only: iran_num,ran_number
! implicit real*8 (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.CHAIN'
it1=iabs(itype(i-1,molnum(i-1)))
it2=iabs(itype(i-2,molnum(i-2)))
it=iabs(itype(i,molnum(i)))
+ if ((it.eq.ntyp1).and.(it1.eq.ntyp1)) &
+ vbld(i)=ran_number(30.0D0,40.0D0)
! print *,'Gen_Rand_Conf: i=',i,' it=',it,' it1=',it1,' it2=',it2,&
! ' nit=',nit,' niter=',niter,' maxgen=',maxgen
phi(i+1)=gen_phi(i+1,it1,it)
call locate_next_res(i-1)
endif
theta(i)=gen_theta(it1,phi(i),phi(i+1))
- write(iout,*) "theta(i),",theta(i)
+! write(iout,*) "theta(i),",theta(i)
if ((it1.ne.10).and.(it1.ne.ntyp1)) then
nsi=0
fail=.true.
if (nsi.gt.maxsi) return 1
endif
call locate_next_res(i)
- write(iout,*) "overlap,",overlap(i-1)
+! write(iout,*) "overlap,",overlap(i-1)
if (overlap(i-1)) then
if (nit.lt.maxnit) then
back=.true.
endif
endif
else
- write(iout,*) "tu dochodze"
+! write(iout,*) "tu dochodze"
back=.false.
nit=0
i=i+1
! Check for SC-SC overlaps.
!d print *,'nnt=',nnt,' nct=',nct
do j=nnt,i-1
+
itj=iabs(itype(j,1))
+ if (itj.eq.ntyp1) cycle
if (j.lt.i-1 .or. ipot.ne.4) then
rcomp=sigmaii(iti,itj)
else
end function gen_phi
!-----------------------------------------------------------------------------
real(kind=8) function gen_theta(it,gama,gama1)
- use random,only:binorm
+ use random,only:binorm,ran_number
! implicit real*8 (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.LOCAL'
else
z(1)=0.0D0
z(2)=0.0D0
- endif
+ endif
+ if (it.eq.ntyp1) then
+ gen_theta=ran_number(theta_max/2.0,theta_max)
+ else
thet_pred_mean=a0thet(it)
- write(iout,*),it,thet_pred_mean,"gen_thet"
+! write(iout,*),it,thet_pred_mean,"gen_thet"
do k=1,2
thet_pred_mean=thet_pred_mean+athet(k,it,1,1)*y(k) &
+bthet(k,it,1,1)*z(k)
if (theta_temp.gt.theta_max) theta_temp=theta_max
gen_theta=theta_temp
! print '(a)','Exiting GENTHETA.'
+ endif
return
end function gen_theta
!-----------------------------------------------------------------------------
write(iout,'(4(1pe14.4))') ((box(k,j),k=1,2),j=1,2)
write(iout,'(a,4(1pe14.4))')'sumW: ',(sumW(i),i=0,nlob(it) )
endif
- if (box(1,2).lt.-MaxBoxLen .or. box(2,2).gt.MaxBoxLen) then
-#ifdef MPI
- write (iout,'(a,i4,a,3e15.5)') 'CG Processor:',me,': bad sampling box.',box(1,2),box(2,2),radmax
- write (*,'(a,i4,a)') 'CG Processor:',me,': bad sampling box.'
-#else
+! if (box(1,2).lt.-MaxBoxLen .or. box(2,2).gt.MaxBoxLen) then
+!#ifdef MPI
+! write (iout,'(a,i4,a,3e15.5)') 'CG Processor:',me,': bad sampling box.',box(1,2),box(2,2),radmax
+! write (*,'(a,i4,a)') 'CG Processor:',me,': bad sampling box.'
+!#else
! write (iout,'(a)') 'Bad sampling box.'
-#endif
- fail=.true.
- return
- endif
+!#endif
+! fail=.true.
+! return
+! endif
which_lobe=ran_number(0.0D0,sumW(nlobit))
! print '(a,1pe14.4)','which_lobe=',which_lobe
do i=1,nlobit
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