ncont=0
kkk=3
- do i=nnt+kkk,nct
+ do i=nnt_molec(1)+kkk,nct_molec(1)
iti=iabs(itype(i,molnum(i)))
if (molnum(i).lt.3) then
inum=i+nres
! print *,'rcomp=',rcomp,' dist=',dist(nres+i,nres+j)
if (dist(inum,jnum).lt.rcomp) then
ncont=ncont+1
+ if (ncont.gt.nres*100) ncont=nres*100
icont(1,ncont)=i
icont(2,ncont)=j
endif
! include 'COMMON.FFIELD'
! include 'COMMON.NAMES'
integer :: ncont
- integer,dimension(2,100*nres) :: icont !(2,maxcont) (maxcont=12*maxres)
+ integer,dimension(:,:),allocatable :: icont !(2,maxcont) (maxcont=12*maxres)
integer :: nharp
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(2,100*nres))
-
+ if (.not.allocated(icont)) then
+ allocate(icont(2,100*nres_molec(1)+1))
+ endif
ncont=0
kkk=0
! print *,'nnt=',nnt,' nct=',nct
- do i=nnt,nct-3
+ do i=nnt_molec(1),nct_molec(1)-3
do k=1,3
c(k,2*nres+1)=0.5d0*(c(k,i)+c(k,i+1))
enddo
real(kind=8) :: ael6_i,ael3_i
real(kind=8),dimension(2,2) :: app_,bpp_,rpp_
integer :: ncont
- integer,dimension(2,100*nres) :: icont !(2,100*nres)(2,maxcont) (maxcont=12*maxres)
- real(kind=8),dimension(100*nres) :: econt !(maxcont)
+ integer,dimension(:,:),allocatable :: icont !(2,100*nres)(2,maxcont) (maxcont=12*maxres)
+ real(kind=8),dimension(:),allocatable :: 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_3 / 0.0503d0, 0.0000d0, 0.0000d0, 0.0692d0/
!el allocate(econt(100*nres)) !(maxcont)
-
+ if (.not.allocated(icont)) then
+ allocate(icont(2,100*nres_molec(1)+1))
+ endif
+ if (.not.allocated(econt)) then
+ allocate(econt(100*nres_molec(1)+1))
+ endif
elcutoff = -0.3d0
elecutoff_14 = -0.5d0
if (lprint) write (iout,'(a)') &
ees=0.0
evdw=0.0
! print *, "nntt,nct",nnt,nct-2
- do 1 i=nnt,nct-2
+ do 1 i=nnt_molec(1),nct_molec(1)-2
if (itype(i,1).eq.ntyp1 .or. itype(i+1,1).eq.ntyp1) goto 1
xi=c(1,i)
yi=c(2,i)
! include 'COMMON.CONTROL'
integer :: ncont,i,j,i1,j1,nbeta,nstrand,ii1,jj1,ij,nhelix,&
iii1,jjj1
- integer,dimension(2,100*nres) :: icont !(2,maxcont) (maxcont=12*maxres)
+ integer,dimension(:,:),allocatable :: icont !(2,maxcont) (maxcont=12*maxres)
integer,dimension(nres,0:4) :: isec !(maxres,4)
integer,dimension(nres) :: nsec !(maxres)
logical :: lprint,not_done !,freeres
!el external freeres
!el allocate(icont(2,100*nres),isec(nres,4),nsec(nres))
-
+ if (.not.allocated(icont)) then
+ allocate(icont(2,100*nres+1))
+ endif
if(.not.dccart) call chainbuild_cart
if(.not.allocated(hfrag)) allocate(hfrag(2,nres/3)) !(2,maxres/3)
!d call write_pdb(99,'sec structure',0d0)
! include 'COMMON.IOUNITS'
! include 'COMMON.DISTFIT'
- integer :: ncont,icont(2,nres*nres/2),isec(nres,3)
+ integer :: ncont,isec(nres,3)
logical :: lprint,not_done
- real(kind=4) :: dcont(nres*nres/2),d
+ real(kind=4) :: d
real(kind=4) :: rcomp = 7.0
real(kind=4) :: rbeta = 5.2
real(kind=4) :: ralfa = 5.2
real(kind=8),dimension(3) :: xpi,xpj
integer :: i,k,j,i1,j1,nbeta,nstrand,ii1,jj1,ij,iii1,jjj1,&
nhelix
+ integer, dimension(:,:),allocatable :: icont
+ real(kind=4),dimension(:),allocatable :: dcont
+ if (.not.allocated(icont)) then
+ allocate(icont(2,100*nres_molec(1)+1))
+ endif
+ if (.not.allocated(dcont)) then
+ allocate(dcont(100*nres_molec(1)+1))
+ endif
call chainbuild_cart
!d call write_pdb(99,'sec structure',0d0)
ncont=0
(xpi(2)-xpj(2))*(xpi(2)-xpj(2)) + &
(xpi(3)-xpj(3))*(xpi(3)-xpj(3))
if ( d.lt.rcomp*rcomp) then
+ if (ncont.gt.(100*nres_molec(1)+1)) ncont=100*nres_molec(1)+1
ncont=ncont+1
icont(1,ncont)=i
icont(2,ncont)=j
if(.not.allocated(bfrag)) allocate(bfrag(4,nres/3)) !(4,maxres/3)
if(.not.allocated(hfrag)) allocate(hfrag(2,nres/3)) !(2,maxres/3)
! COMMON /WAGI/
+#ifndef FIVEDIAG
if(.not.allocated(w)) allocate(w(maxres22),d0(maxres22)) !(maxres22)
! COMMON /POCHODNE/
!el allocate(DRDG(maxres22,maxres22)) !(MAXRES22,MAXRES)
if (.not.allocated(DDD)) allocate(DDD(maxres22)) !(maxres22)
if (.not.allocated(H)) allocate(H(nres,nres)) !(MAXRES,MAXRES)
+#endif
if (.not.allocated(XX)) allocate(XX(nres)) !(MAXRES)
! COMMON /frozen/
if (.not.allocated(mask)) allocate(mask(nres)) !(maxres)