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'
integer :: i,nstart,maxsi,nsi,maxnit,nit,niter
integer :: it1,it2,it,j
!d print *,' CG Processor',me,' maxgen=',maxgen
- maxsi=100
-!d write (iout,*) 'Gen_Rand_conf: nstart=',nstart
+ maxsi=1000
+! write (iout,*) 'Gen_Rand_conf: nstart=',nstart
if (nstart.lt.5) then
it1=iabs(itype(2,1))
phi(4)=gen_phi(4,iabs(itype(2,1)),iabs(itype(3,1)))
! write(iout,*)'phi(4)=',rad2deg*phi(4)
if (nstart.lt.3) theta(3)=gen_theta(iabs(itype(2,1)),pi,phi(4))
! write(iout,*)'theta(3)=',rad2deg*theta(3)
- if ((it1.ne.10).and.(it.ne.ntyp1)) then
+ if ((it1.ne.10).and.(it1.ne.ntyp1)) then
nsi=0
fail=.true.
do while (fail.and.nsi.le.maxsi)
it1=iabs(itype(i-1,molnum(i-1)))
it2=iabs(itype(i-2,molnum(i-2)))
it=iabs(itype(i,molnum(i)))
-! print *,'Gen_Rand_Conf: i=',i,' it=',it,' it1=',it1,' it2=',it2,
-! & ' nit=',nit,' niter=',niter,' maxgen=',maxgen
+ 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)
if (back) then
phi(i)=gen_phi(i+1,it2,it1)
! print *,'phi(',i,')=',phi(i)
theta(i-1)=gen_theta(it2,phi(i-1),phi(i))
+! print *,"theta",theta(i-1),phi(i)
if ((it2.ne.10).and.(it2.ne.ntyp1)) then
nsi=0
fail=.true.
call locate_next_res(i-1)
endif
theta(i)=gen_theta(it1,phi(i),phi(i+1))
+! write(iout,*) "theta(i),",theta(i)
if ((it1.ne.10).and.(it1.ne.ntyp1)) then
nsi=0
fail=.true.
do while (fail.and.nsi.le.maxsi)
call gen_side(it1,theta(i),alph(i-1),omeg(i-1),fail)
+! write(iout,*)"alpha,omeg(i-1)",alph(i-1),omeg(i-1),i,nsi,maxsi
nsi=nsi+1
enddo
if (nsi.gt.maxsi) return 1
endif
call locate_next_res(i)
+! 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"
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"
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
do ires=1,ioverlap_last
i=ioverlap(ires)
iti=iabs(itype(i,1))
- if (iti.ne.10) then
+ if ((iti.ne.10).and.(molnum(i).ne.5).and.(iti.ne.ntyp1)) then
nsi=0
fail=.true.
do while (fail.and.nsi.le.maxsi)
ind=0
do i=iatsc_s,iatsc_e
if (itype(i,molnum(i)).eq.ntyp1_molec(molnum(i))) cycle
+ if (molnum(i).eq.5) print *,"WTF",i,iatsc_s,iatsc_e
+ if (molnum(i).eq.5) cycle
itypi=iabs(itype(i,molnum(i)))
itypi1=iabs(itype(i+1,1))
xi=c(1,nres+i)