! include 'COMMON.NAMES'
real(kind=8) :: facont=1.569D0 ! facont = (2/(1-sqrt(1-1/4)))**(1/6)
integer :: ncont
- integer,dimension(2,12*nres) :: icont!(2,12*nres) !(2,maxcont) (maxcont=12*maxres)
+ integer,dimension(2,100*nres) :: icont!(2,100*nres) !(2,maxcont) (maxcont=12*maxres)
logical :: lprint
!el local variables
real(kind=8) :: co,rcomp
- integer :: kkk,i,j,i1,i2,it1,it2,iti,itj
+ integer :: kkk,i,j,i1,i2,it1,it2,iti,itj,inum,jnum
ncont=0
kkk=3
do i=nnt+kkk,nct
- iti=iabs(itype(i,1))
+ iti=iabs(itype(i,molnum(i)))
+ if (molnum(i).lt.3) then
+ inum=i+nres
+ else
+ inum=i
+ endif
+
do j=nnt,i-kkk
- itj=iabs(itype(j,1))
+ itj=iabs(itype(j,molnum(i)))
+ if (molnum(j).lt.3) then
+ jnum=j+nres
+ else
+ jnum=j
+ endif
if (ipot.ne.4) then
! rcomp=sigmaii(iti,itj)+1.0D0
rcomp=facont*sigmaii(iti,itj)
endif
! rcomp=6.5D0
! print *,'rcomp=',rcomp,' dist=',dist(nres+i,nres+j)
- if (dist(nres+i,nres+j).lt.rcomp) then
+ if (dist(inum,jnum).lt.rcomp) then
ncont=ncont+1
icont(1,ncont)=i
icont(2,ncont)=j
! include 'DIMENSIONS'
! include 'COMMON.IOUNITS'
integer :: ncont,ncont_ref
- integer,dimension(2,12*nres) :: icont,icont_ref !(2,12*nres) (2,maxcont) (maxcont=12*maxres)
+ integer,dimension(2,100*nres) :: icont,icont_ref !(2,100*nres) (2,maxcont) (maxcont=12*maxres)
!el local variables
integer :: i,j,nmatch
nmatch=0
! include 'DIMENSIONS'
! include 'COMMON.IOUNITS'
integer :: ncont,ncont_ref
- integer,dimension(2,12*nres) :: icont,icont_ref !(2,12*nres) (2,maxcont) (maxcont=12*maxres)
+ integer,dimension(2,100*nres) :: icont,icont_ref !(2,100*nres) (2,maxcont) (maxcont=12*maxres)
!el local variables
integer :: i,j,nmatch
nmatch=0
! include 'COMMON.FFIELD'
! include 'COMMON.NAMES'
integer :: ncont
- integer,dimension(2,12*nres) :: icont !(2,maxcont) (maxcont=12*maxres)
+ integer,dimension(2,100*nres) :: icont !(2,maxcont) (maxcont=12*maxres)
integer :: nharp
- integer,dimension(4,nres/3) :: iharp !(4,nres/3)(4,maxres/3)
+ integer,dimension(4,nres) :: iharp !(4,nres/3)(4,maxres/3)
logical :: lprint,not_done
real(kind=8) :: rcomp=6.0d0
!el local variables
integer :: i,j,kkk,k,i1,i2,it1,it2,j1,ii1,jj1
-! allocate(icont(2,12*nres))
+! allocate(icont(2,100*nres))
ncont=0
kkk=0
real(kind=8) :: ael6_i,ael3_i
real(kind=8),dimension(2,2) :: app_,bpp_,rpp_
integer :: ncont
- integer,dimension(2,12*nres) :: icont !(2,12*nres)(2,maxcont) (maxcont=12*maxres)
- real(kind=8),dimension(12*nres) :: econt !(maxcont)
+ integer,dimension(2,100*nres) :: icont !(2,100*nres)(2,maxcont) (maxcont=12*maxres)
+ real(kind=8),dimension(100*nres) :: econt !(maxcont)
!el local variables
integer :: i,j,k,iteli,itelj,i1,i2,it1,it2,ic1,ic2
real(kind=8) :: elcutoff,elecutoff_14,rri,ees,evdw
data elpp_6 /-0.2379d0,-0.2056d0,-0.2056d0,-0.0610d0/
data elpp_3 / 0.0503d0, 0.0000d0, 0.0000d0, 0.0692d0/
-!el allocate(econt(12*nres)) !(maxcont)
+!el allocate(econt(100*nres)) !(maxcont)
elcutoff = -0.3d0
elecutoff_14 = -0.5d0
! include 'COMMON.CONTROL'
integer :: ncont,i,j,i1,j1,nbeta,nstrand,ii1,jj1,ij,nhelix,&
iii1,jjj1
- integer,dimension(2,12*nres) :: icont !(2,maxcont) (maxcont=12*maxres)
+ integer,dimension(2,100*nres) :: icont !(2,maxcont) (maxcont=12*maxres)
integer,dimension(nres,0:4) :: isec !(maxres,4)
integer,dimension(nres) :: nsec !(maxres)
logical :: lprint,not_done !,freeres
real(kind=8) :: p1,p2
!el external freeres
-!el allocate(icont(2,12*nres),isec(nres,4),nsec(nres))
+!el allocate(icont(2,100*nres),isec(nres,4),nsec(nres))
if(.not.dccart) call chainbuild_cart
if(.not.allocated(hfrag)) allocate(hfrag(2,nres/3)) !(2,maxres/3)
do i=nnt,nct
if (itype(i,1).ne.10) then
!d print *,'i=',i,' itype=',itype(i,1),' theta=',theta(i+1)
- call gen_side(itype(i,1),theta(i+1),alph(i),omeg(i),fail)
+ call gen_side(itype(i,1),theta(i+1),alph(i),omeg(i),fail,1)
endif
enddo
call chainbuild
alph0=alph(ind_sc)
omeg0=omeg(ind_sc)
call gen_side(itype(ind_sc,1),theta(ind_sc+1),alph(ind_sc),&
- omeg(ind_sc),fail)
+ omeg(ind_sc),fail,1)
call chainbuild
call etotal(energia)
!d write (iout,'(a,i5,a,i4,2(a,f8.3),2(a,1pe14.5))')