do i=1,nwindow
i1=winstart(i)
i2=winend(i)
- it1=itype(i1)
- it2=itype(i2)
- write (iout,'(a,i3,a,i3,a,i3)') restyp(it1),i1,restyp(it2),i2,&
+ it1=itype(i1,1)
+ it2=itype(i2,1)
+ write (iout,'(a,i3,a,i3,a,i3)') restyp(it1,1),i1,restyp(it2,1),i2,&
' length',winlen(i)
enddo
endif
! print *,'nnt=',nnt,' nct=',nct
ngly=0
do i=nnt,nct
- if (itype(i).eq.10) ngly=ngly+1
+ if (itype(i,1).eq.10) ngly=ngly+1
enddo
mmm=nct-nnt-ngly+1
if (mmm.gt.0) then
error=.true.
return
endif
- if (itype(inds).eq.10) goto 111
+ if (itype(inds,1).eq.10) goto 111
do j=1,i-1
if (inds.eq.ind_side(j)) goto 111
enddo
! Carry out perturbation.
do i=1,nside_move
ii=ind_side(i)
- iti=itype(ii)
+ iti=itype(ii,1)
call gen_side(iti,theta(ii+1),alph(ii),omeg(ii),fail)
if (fail) then
isctry=isctry+1
goto 301
endif
if (print_mc.gt.1) write (iout,'(2a,i4,a,2f8.3)') &
- 'Side chain ',restyp(iti),ii,' moved to ',&
+ 'Side chain ',restyp(iti,1),ii,' moved to ',&
alph(ii)*rad2deg,omeg(ii)*rad2deg
enddo
moves(3)=moves(3)+1
!------------------------------------------------------------------------------
! THETA move
400 end_select=iran_num(3,nres)
- theta_new=gen_theta(itype(end_select),phi(end_select),&
+ theta_new=gen_theta(itype(end_select,1),phi(end_select),&
phi(end_select+1))
if (print_mc.gt.1) write (iout,'(a,i3,a,f8.3,a,f8.3)') &
'Theta ',end_select,' moved from',theta(end_select)*rad2deg,&