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)
+ call gen_side(it,90.0D0 * deg2rad,al,om,fail,1)
close (20)
goto 10
open (20,file=restyp(it,1)//'_distr1.sdc',status='unknown')
enddo
enddo
do isample=1,MaxSample
- call gen_side(it,90.0D0 * deg2rad,al,om,fail)
+ call gen_side(it,90.0D0 * deg2rad,al,om,fail,1)
indal=rad2deg*al/2
indom=(rad2deg*om+180.0D0)/5
prob(indom,indal)=prob(indom,indal)+delt
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,nres
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))
+ if (nstart.lt.3) theta(3)=gen_theta(iabs(itype(2,1)),pi,phi(4),molnum(2))
! 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)
- call gen_side(it1,theta(3),alph(2),omeg(2),fail)
+ call gen_side(it1,theta(3),alph(2),omeg(2),fail,molnum(2))
+ write (iout,*) 'nsi=',nsi,maxsi
nsi=nsi+1
enddo
if (nsi.gt.maxsi) return 1
endif ! it1.ne.10
+ write(iout,*) "before origin_frame"
call orig_frame
+ write(iout,*) "after origin_frame"
i=4
nstart=4
else
niter=0
back=.false.
do while (i.le.nres .and. niter.lt.maxgen)
+ write(iout,*) 'i=',i,'back=',back
if (i.lt.nstart) then
if(iprint.gt.1) then
write (iout,'(/80(1h*)/2a/80(1h*))') &
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))
+ theta(i-1)=gen_theta(it2,phi(i-1),phi(i),molnum(i))
+! print *,"theta",theta(i-1),phi(i)
if ((it2.ne.10).and.(it2.ne.ntyp1)) then
nsi=0
fail=.true.
do while (fail.and.nsi.le.maxsi)
- call gen_side(it2,theta(i-1),alph(i-2),omeg(i-2),fail)
+ call gen_side(it2,theta(i-1),alph(i-2),omeg(i-2),fail,molnum(i-2))
nsi=nsi+1
enddo
if (nsi.gt.maxsi) return 1
endif
call locate_next_res(i-1)
endif
- theta(i)=gen_theta(it1,phi(i),phi(i+1))
+ theta(i)=gen_theta(it1,phi(i),phi(i+1),molnum(i))
+! 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)
+ call gen_side(it1,theta(i),alph(i-1),omeg(i-1),fail,molnum(i))
+! 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
nres2=2*nres
data redfac /0.5D0/
overlap=.false.
- iti=iabs(itype(i,1))
+ iti=iabs(itype(i,molnum(i)))
if (iti.gt.ntyp) return
! Check for SC-SC overlaps.
!d print *,'nnt=',nnt,' nct=',nct
do j=nnt,i-1
+! print *, "molnum(j)",j,molnum(j)
+ if (molnum(j).eq.1) then
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
!d print *,'j=',j
if (dist(nres+i,nres+j).lt.redfac*rcomp) then
overlap=.true.
+
! print *,'overlap, SC-SC: i=',i,' j=',j,
! & ' dist=',dist(nres+i,nres+j),' rcomp=',
! & rcomp
return
endif
+ else if (molnum(j).eq.2) then
+ itj=iabs(itype(j,2))
+ if (dist(nres+i,nres+j).lt.redfac*sigma_nucl(iti,itj)) then
+ overlap=.true.
+
+! print *,'overlap, SC-SC: i=',i,' j=',j,
+! & ' dist=',dist(nres+i,nres+j),' rcomp=',
+! & rcomp
+ return
+ endif
+
+ endif
enddo
! Check for overlaps between the added peptide group and the preceding
! SCs.
c(j,nres2+3)=0.5D0*(c(j,i)+c(j,i+1))
enddo
do j=nnt,i-2
+ if (molnum(j).ne.1) cycle
itj=iabs(itype(j,1))
!d print *,'overlap, p-Sc: i=',i,' j=',j,
!d & ' dist=',dist(nres+j,maxres2+1)
! Check for overlaps between the added side chain and the preceding peptide
! groups.
do j=1,nnt-2
+ if (molnum(j).ne.1) cycle
do k=1,3
c(k,nres2+3)=0.5D0*(c(k,j)+c(k,j+1))
enddo
enddo
! Check for p-p overlaps
do j=1,3
- c(j,nres2+4)=0.5D0*(c(j,i)+c(j,i+1))
+ c(j,nres2+3)=0.5D0*(c(j,i)+c(j,i+1))
enddo
do j=nnt,i-2
+! if (molnum(j).eq.1) then
itelj=itel(j)
do k=1,3
c(k,nres2+4)=0.5D0*(c(k,j)+c(k,j+1))
enddo
!d print *,'overlap, p-p: i=',i,' j=',j,
!d & ' dist=',dist(maxres2+1,maxres2+2)
+ if (molnum(j).eq.1) then
if(iteli.ne.0.and.itelj.ne.0)then
if (dist(nres2+3,nres2+4).lt.rpp(iteli,itelj)*redfac) then
overlap=.true.
return
endif
endif
+ else if (molnum(j).eq.2) then
+ if (dist(nres2+3,nres2+4).lt.3.0) then
+ overlap=.true.
+ return
+ endif
+ endif
enddo
return
end function overlap
return
end function gen_phi
!-----------------------------------------------------------------------------
- real(kind=8) function gen_theta(it,gama,gama1)
- use random,only:binorm
+ real(kind=8) function gen_theta(it,gama,gama1,mnum)
+ use random,only:binorm,ran_number
! implicit real*8 (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.LOCAL'
real(kind=8),dimension(2) :: y,z
real(kind=8) :: theta_max,theta_min,sig,ak
!el local variables
- integer :: j,it,k
+ integer :: j,it,k,mnum
real(kind=8) :: gama,gama1,thet_pred_mean,theta_temp
! print *,'gen_theta: it=',it
theta_min=0.05D0*pi
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 if (mnum.eq.1) then
+
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.'
+ else if (mnum.eq.2) then
+ gen_theta=2.0d0 + ran_number(0.0d0,0.34d0)
+ else
+ gen_theta=ran_number(theta_max/2.0,theta_max)
+ endif
return
end function gen_theta
!-----------------------------------------------------------------------------
- subroutine gen_side(it,the,al,om,fail)
+ subroutine gen_side(it,the,al,om,fail,mnum)
use random, only:ran_number,mult_norm1
! implicit real*8 (a-h,o-z)
! include 'DIMENSIONS'
real(kind=8) :: Big=10.0D0
logical :: lprint,fail,lcheck
!el local variables
- integer :: it,i,j,k,l,nlobit,ial,iom,iii,ilob
+ integer :: it,i,j,k,l,nlobit,ial,iom,iii,ilob,mnum
real(kind=8) :: the,al,om,detApi,wart,y2,wykl,radmax
real(kind=8) :: tant,zz1,W1i,radius,zk,fac,dV,sum,sum1
real(kind=8) :: which_lobe
lcheck=.false.
lprint=.false.
fail=.false.
+ if (mnum.eq.1) then
if (the.eq.0.0D0 .or. the.eq.pi) then
#ifdef MPI
write (*,'(a,i4,a,i3,a,1pe14.5)') &
fail=.true.
return
endif
+ if (nlobit.eq.0) then
+ al=ran_number(0.05d0,pi/6)
+ om=ran_number(-pi,pi)
+ return
+ endif
tant=dtan(the-pipol)
nlobit=nlob(it)
allocate(z(3,nlobit))
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
if (fail) return
al=y(1)
om=pinorm(y(2))
+ else if (mnum.eq.2) then
+ al=0.7+ran_number(0.0d0,0.2d0)
+ om=ran_number(0.0d0,3.14d0)
+ endif
+
!d print *,'al=',al,' om=',om
!d stop
return
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)
- call gen_side(iti,theta(i+1),alph(i),omeg(i),fail)
+ call gen_side(iti,theta(i+1),alph(i),omeg(i),fail,molnum(i))
nsi=nsi+1
enddo
if(fail) goto 999
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)
projects / unres4.git / blobdiff