!-----------------------------------------------------------------------------
! conf_compar.F
!-----------------------------------------------------------------------------
- subroutine conf_compar(jcon,lprn,print_class)
+ subroutine conf_compar(jcon)
! implicit real*8 (a-h,o-z)
use energy_data, only:icont,ncont,nnt,nct,maxcont!,&
! nsccont_frag_ref,isccont_frag_ref
nc_match,ncon_match,iclass_rms,ishifft_rms,ishiff,ishif
integer :: k,kk,iclass_con,iscor,ik,ishifft_con,idig,iex,im
! print *,"Enter conf_compar",jcon
- call angnorm12(rmsang)
+ lprn=.false.
+ print_class=.false.
+ write (iout,*) "before anything"
+ call flush(iout)
+
+! call angnorm12(rmsang)
! Level 1: check secondary and supersecondary structure
- call elecont(lprn,ncont,icont,nnt,nct)
+! call elecont(lprn,ncont,icont,nnt,nct)
if (lprn) then
write (iout,*) "elecont finished"
call flush(iout)
longest=0
ll = 0
do j=nbeg,nend
+ write (iout,*) "ishif1",ishif1,j
! deltang = pinorm(phi(j)-phi_ref(j+ishif1))
deltang=spherang(phi_ref(j+ishif1),theta_ref(j-1+ishif1),&
theta_ref(j+ishif1),phi(j),theta(j-1),theta(j))
if (lprn) write (iout,*) "angles"
longest=0
ll = 0
- do j=nbeg,nend
+ do j=nbeg,nend-ishifc
+ if (j.gt.nres) cycle
! deltang = pinorm(phi(j)-phi_ref(j+ishifc))
+ write (iout,*) "i=",j," nn",nn," ishifc",ishifc
deltang=spherang(phi_ref(j+ishifc),theta_ref(j-1+ishifc),&
theta_ref(j+ishifc),phi(j),theta(j-1),theta(j))
if (dabs(deltang).gt.diffang_max) then
if (lprint) then
write (iout,'(a)') 'Contact map:'
do i=1,ncont
- mnum=molnum(i)
+
i1=icont(1,i)
i2=icont(2,i)
- it1=itype(i1,molnum(i1))
- it2=itype(i2,molnum(i2))
-! print *,"CONTACT",i1,mnum,it1,it2
+! mnum=molnum(i1)
+ it1=itype(i1,1)
+ it2=itype(i2,1)
+ if (mnum.eq.0) mnum=1
+ if ((it1.eq.0).or.(it2.eq.0)) then
+ it1=1
+ it2=1
+ endif
+ print *,"CONTACT",i1,i2,mnum,it1,it2
write (iout,'(i3,2x,a,i4,2x,a,i4,5f8.3,3f10.5)') &
i,restyp(it1,mnum),i1,restyp(it2,mnum),i2,cscore(i),&
sc_cutoff(iabs(it1),iabs(it2)),ddsc(i),ddla(i),ddlb(i),&
i2=icont(2,i)
it1=itype(i1,1)
it2=itype(i2,1)
+ write(iout,*) "test",i1,i2,it1,it2
write (iout,'(i3,2x,a,i4,2x,a,i4)') &
i,restyp(it1,mnum),i1,restyp(it2,mnum),i2
enddo
ymedi=yi+0.5*dyi
zmedi=zi+0.5*dzi
do 4 j=i+2,ien-1
- ind=ind+1
+! ind=ind+1
iteli=itel(i)
itelj=itel(j)
if (j.eq.i+2 .and. itelj.eq.2) iteli=2
write (iout,*)
write (iout,*) 'Electrostatic contacts after pruning: '
do i=1,ncont
- mnum=molnum(i)
+! mnum=molnum(i)
i1=icont(1,i)
i2=icont(2,i)
mnum=molnum(i1)