- module geometry
+ module geometry
!-----------------------------------------------------------------------------
use io_units
use names
endif
return 1
endif
- it1=iabs(itype(i-1,1))
- it2=iabs(itype(i-2,1))
- it=iabs(itype(i,1))
+ 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
phi(i+1)=gen_phi(i+1,it1,it)
! print *,'>>overlap_sc nnt=',nnt,' nct=',nct
ind=0
do i=iatsc_s,iatsc_e
- itypi=iabs(itype(i,1))
+ if (itype(i,molnum(i)).eq.ntyp1_molec(molnum(i))) cycle
+ itypi=iabs(itype(i,molnum(i)))
itypi1=iabs(itype(i+1,1))
xi=c(1,nres+i)
yi=c(2,nres+i)
!
do iint=1,nint_gr(i)
do j=istart(i,iint),iend(i,iint)
+ if (itype(j,molnum(j)).eq.ntyp1_molec(molnum(j))) cycle
ind=ind+1
- itypj=iabs(itype(j,1))
+ itypj=iabs(itype(j,molnum(j)))
dscj_inv=dsc_inv(itypj)
sig0ij=sigma(itypi,itypj)
chi1=chi(itypi,itypj)
! include 'COMMON.INTERACT'
! include 'COMMON.CHAIN'
do i=1,nres-1
+
vbld(i+1)=vbl
vbld_inv(i+1)=1.0d0/vbld(i+1)
- vbld(i+1+nres)=dsc(itype(i+1,1))
- vbld_inv(i+1+nres)=dsc_inv(itype(i+1,1))
+ vbld(i+1+nres)=dsc(itype(i+1,molnum(i)))
+ vbld_inv(i+1+nres)=dsc_inv(itype(i+1,molnum(i)))
! print *,vbld(i+1),vbld(i+1+nres)
enddo
return
end subroutine alloc_geo_arrays
!-----------------------------------------------------------------------------
!-----------------------------------------------------------------------------
+ subroutine returnbox
+ integer :: allareout,i,j,k,nojumpval,chain_beg,mnum
+ integer :: chain_end,ireturnval
+ real*8 :: difference
+!C change suggested by Ana - end
+ j=1
+ chain_beg=1
+!C do i=1,nres
+!C write(*,*) 'initial', i,j,c(j,i)
+!C enddo
+!C change suggested by Ana - begin
+ allareout=1
+!C change suggested by Ana -end
+ do i=1,nres-1
+ mnum=molnum(i)
+ if ((itype(i,mnum).eq.ntyp1_molec(mnum))&
+ .and.(itype(i+1,mnum).eq.ntyp1_molec(mnum))) then
+ chain_end=i
+ if (allareout.eq.1) then
+ ireturnval=int(c(j,i)/boxxsize)
+ if (c(j,i).le.0) ireturnval=ireturnval-1
+ do k=chain_beg,chain_end
+ c(j,k)=c(j,k)-ireturnval*boxxsize
+ c(j,k+nres)=c(j,k+nres)-ireturnval*boxxsize
+ enddo
+!C Suggested by Ana
+ if (chain_beg.eq.1) &
+ dc_old(1,0)=dc_old(1,0)-ireturnval*boxxsize
+!C Suggested by Ana -end
+ endif
+ chain_beg=i+1
+ allareout=1
+ else
+ if (int(c(j,i)/boxxsize).eq.0) allareout=0
+ endif
+ enddo
+ if (allareout.eq.1) then
+ ireturnval=int(c(j,i)/boxxsize)
+ if (c(j,i).le.0) ireturnval=ireturnval-1
+ do k=chain_beg,nres
+ c(j,k)=c(j,k)-ireturnval*boxxsize
+ c(j,k+nres)=c(j,k+nres)-ireturnval*boxxsize
+ enddo
+ endif
+!C NO JUMP
+!C do i=1,nres
+!C write(*,*) 'befor no jump', i,j,c(j,i)
+!C enddo
+ nojumpval=0
+ do i=2,nres
+ mnum=molnum(i)
+ if (itype(i,mnum).eq.ntyp1_molec(mnum)&
+ .and. itype(i-1,mnum).eq.ntyp1_molec(mnum)) then
+ difference=abs(c(j,i-1)-c(j,i))
+!C print *,'diff', difference
+ if (difference.gt.boxxsize/2.0) then
+ if (c(j,i-1).gt.c(j,i)) then
+ nojumpval=1
+ else
+ nojumpval=-1
+ endif
+ else
+ nojumpval=0
+ endif
+ endif
+ c(j,i)=c(j,i)+nojumpval*boxxsize
+ c(j,i+nres)=c(j,i+nres)+nojumpval*boxxsize
+ enddo
+ nojumpval=0
+ do i=2,nres
+ mnum=molnum(i)
+ if (itype(i,mnum).eq.ntyp1_molec(mnum) .and. itype(i-1,mnum).eq.ntyp1_molec(mnum)) then
+ difference=abs(c(j,i-1)-c(j,i))
+ if (difference.gt.boxxsize/2.0) then
+ if (c(j,i-1).gt.c(j,i)) then
+ nojumpval=1
+ else
+ nojumpval=-1
+ endif
+ else
+ nojumpval=0
+ endif
+ endif
+ c(j,i)=c(j,i)+nojumpval*boxxsize
+ c(j,i+nres)=c(j,i+nres)+nojumpval*boxxsize
+ enddo
+
+!C do i=1,nres
+!C write(*,*) 'after no jump', i,j,c(j,i)
+!C enddo
+
+!C NOW Y dimension
+!C suggesed by Ana begins
+ allareout=1
+ j=2
+ chain_beg=1
+ do i=1,nres-1
+ mnum=molnum(i)
+ if ((itype(i,mnum).eq.ntyp1_molec(mnum))&
+ .and.(itype(i+1,mnum).eq.ntyp1_molec(mnum))) then
+ chain_end=i
+ if (allareout.eq.1) then
+ ireturnval=int(c(j,i)/boxysize)
+ if (c(j,i).le.0) ireturnval=ireturnval-1
+ do k=chain_beg,chain_end
+ c(j,k)=c(j,k)-ireturnval*boxysize
+ c(j,k+nres)=c(j,k+nres)-ireturnval*boxysize
+ enddo
+!C Suggested by Ana
+ if (chain_beg.eq.1) &
+ dc_old(1,0)=dc_old(1,0)-ireturnval*boxxsize
+!C Suggested by Ana -end
+ endif
+ chain_beg=i+1
+ allareout=1
+ else
+ if (int(c(j,i)/boxysize).eq.0) allareout=0
+ endif
+ enddo
+ if (allareout.eq.1) then
+ ireturnval=int(c(j,i)/boxysize)
+ if (c(j,i).le.0) ireturnval=ireturnval-1
+ do k=chain_beg,nres
+ c(j,k)=c(j,k)-ireturnval*boxysize
+ c(j,k+nres)=c(j,k+nres)-ireturnval*boxysize
+ enddo
+ endif
+ nojumpval=0
+ do i=2,nres
+ mnum=molnum(i)
+ if (itype(i,mnum).eq.ntyp1_molec(mnum)&
+ .and. itype(i-1,mnum).eq.ntyp1_molec(mnum)) then
+ difference=abs(c(j,i-1)-c(j,i))
+ if (difference.gt.boxysize/2.0) then
+ if (c(j,i-1).gt.c(j,i)) then
+ nojumpval=1
+ else
+ nojumpval=-1
+ endif
+ else
+ nojumpval=0
+ endif
+ endif
+ c(j,i)=c(j,i)+nojumpval*boxysize
+ c(j,i+nres)=c(j,i+nres)+nojumpval*boxysize
+ enddo
+ nojumpval=0
+ do i=2,nres
+ mnum=molnum(i)
+ if (itype(i,mnum).eq.ntyp1_molec(mnum)&
+ .and. itype(i-1,mnum).eq.ntyp1) then
+ difference=abs(c(j,i-1)-c(j,i))
+ if (difference.gt.boxysize/2.0) then
+ if (c(j,i-1).gt.c(j,i)) then
+ nojumpval=1
+ else
+ nojumpval=-1
+ endif
+ else
+ nojumpval=0
+ endif
+ endif
+ c(j,i)=c(j,i)+nojumpval*boxysize
+ c(j,i+nres)=c(j,i+nres)+nojumpval*boxysize
+ enddo
+!C Now Z dimension
+!C Suggested by Ana -begins
+ allareout=1
+!C Suggested by Ana -ends
+ j=3
+ chain_beg=1
+ do i=1,nres-1
+ mnum=molnum(i)
+ if ((itype(i,mnum).eq.ntyp1_molec(mnum))&
+ .and.(itype(i+1,mnum).eq.ntyp1_molec(mnum))) then
+ chain_end=i
+ if (allareout.eq.1) then
+ ireturnval=int(c(j,i)/boxysize)
+ if (c(j,i).le.0) ireturnval=ireturnval-1
+ do k=chain_beg,chain_end
+ c(j,k)=c(j,k)-ireturnval*boxzsize
+ c(j,k+nres)=c(j,k+nres)-ireturnval*boxzsize
+ enddo
+!C Suggested by Ana
+ if (chain_beg.eq.1) dc_old(1,0)=dc_old(1,0)-ireturnval*boxxsize
+!C Suggested by Ana -end
+ endif
+ chain_beg=i+1
+ allareout=1
+ else
+ if (int(c(j,i)/boxzsize).eq.0) allareout=0
+ endif
+ enddo
+ if (allareout.eq.1) then
+ ireturnval=int(c(j,i)/boxzsize)
+ if (c(j,i).le.0) ireturnval=ireturnval-1
+ do k=chain_beg,nres
+ c(j,k)=c(j,k)-ireturnval*boxzsize
+ c(j,k+nres)=c(j,k+nres)-ireturnval*boxzsize
+ enddo
+ endif
+ nojumpval=0
+ do i=2,nres
+ mnum=molnum(i)
+ if (itype(i,mnum).eq.ntyp1_molec(mnum) .and. itype(i-1,mnum).eq.ntyp1_molec(mnum)) then
+ difference=abs(c(j,i-1)-c(j,i))
+ if (difference.gt.(boxzsize/2.0)) then
+ if (c(j,i-1).gt.c(j,i)) then
+ nojumpval=1
+ else
+ nojumpval=-1
+ endif
+ else
+ nojumpval=0
+ endif
+ endif
+ c(j,i)=c(j,i)+nojumpval*boxzsize
+ c(j,i+nres)=c(j,i+nres)+nojumpval*boxzsize
+ enddo
+ nojumpval=0
+ do i=2,nres
+ mnum=molnum(i)
+ if (itype(i,mnum).eq.ntyp1_molec(mnum) &
+ .and. itype(i-1,mnum).eq.ntyp1_molec(mnum)) then
+ difference=abs(c(j,i-1)-c(j,i))
+ if (difference.gt.boxzsize/2.0) then
+ if (c(j,i-1).gt.c(j,i)) then
+ nojumpval=1
+ else
+ nojumpval=-1
+ endif
+ else
+ nojumpval=0
+ endif
+ endif
+ c(j,i)=c(j,i)+nojumpval*boxzsize
+ c(j,i+nres)=c(j,i+nres)+nojumpval*boxzsize
+ enddo
+ do i=1,nres
+ if (molnum(i).eq.5) then
+ c(1,i)=dmod(c(1,i),boxxsize)
+ c(2,i)=dmod(c(2,i),boxysize)
+ c(3,i)=dmod(c(3,i),boxzsize)
+ c(1,i+nres)=dmod(c(1,i+nres),boxxsize)
+ c(2,i+nres)=dmod(c(2,i+nres),boxysize)
+ c(3,i+nres)=dmod(c(3,i+nres),boxzsize)
+ endif
+ enddo
+ return
+ end subroutine returnbox
+!-------------------------------------------------------------------------------------------------------
end module geometry
projects / unres4.git / blobdiff