call card_concat(controlcard,.true.)
call readi(controlcard,'NRES',nres_molec(1),0)
- call readi(controlcard,"NRES_NUCL",nres_molec(2),0)
- call readi(controlcard,"NRES_CAT",nres_molec(5),0)
+ call readi(controlcard,'NRES_NUCL',nres_molec(2),0)
+ call readi(controlcard,'NRES_CAT',nres_molec(5),0)
nres=0
do i=1,5
nres=nres_molec(i)+nres
enddo
+ print *,"TU",nres_molec(:)
! call alloc_clust_arrays
allocate(rcutoff(max_cut+1)) !(max_cut+1)
else
read (inp,'(20(1x,a3))') (sequence(i),i=1,nres)
endif
+ print *,nres_molec(:),nres
! Convert sequence to numeric code
do i=1,nres_molec(1)
mnum=1
do i=nres_molec(1)+1,nres_molec(1)+nres_molec(2)
mnum=2
molnum(i)=2
+ write (iout,*),i,sequence(i)
itype(i,mnum)=rescode(i,sequence(i),iscode,mnum)
+
enddo
do i=nres_molec(1)+nres_molec(2)+1,nres_molec(1)+nres_molec(2)+nres_molec(5)
mnum=5
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,molnum(i)))
+ if (molnum(i).lt.3) then
+ inum=i+nres
+ else
+ inum=i
+ endif
+
do j=nnt,i-kkk
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