critical bugfix NARES_UNRES interface

[unres4.git] / source / unres / compare.F90

diff --git a/source/unres/compare.F90 b/source/unres/compare.F90
index 24d2aa6..75a9bce 100644 (file)
--- a/source/unres/compare.F90
+++ b/source/unres/compare.F90
@@ -46,9 +46,9 @@
       ncont=0
       kkk=3
       do i=nnt+kkk,nct
-        iti=iabs(itype(i,1))
+        iti=iabs(itype(i,molnum(i)))
         do j=nnt,i-kkk
-          itj=iabs(itype(j,1))
+          itj=iabs(itype(j,molnum(i)))
           if (ipot.ne.4) then
 !           rcomp=sigmaii(iti,itj)+1.0D0
             rcomp=facont*sigmaii(iti,itj)
@@ -300,6 +300,7 @@
       ncont=0
       ees=0.0
       evdw=0.0
+      print *, "nntt,nct",nnt,nct-2
       do 1 i=nnt,nct-2
         if (itype(i,1).eq.ntyp1 .or. itype(i+1,1).eq.ntyp1) goto 1
         xi=c(1,i)
@@ -471,7 +472,7 @@
       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(nres,4) :: isec        !(maxres,4)
+      integer,dimension(nres,0:4) :: isec      !(maxres,4)
       integer,dimension(nres) :: nsec  !(maxres)
       logical :: lprint,not_done       !,freeres
       real(kind=8) :: p1,p2
@@ -492,6 +493,8 @@
       enddo
 
       call elecont(lprint,ncont,icont)
+      print *,"after elecont"
+      if (nres_molec(1).eq.0) return
 
 ! finding parallel beta
 !d      write (iout,*) '------- looking for parallel beta -----------'
@@ -742,7 +745,7 @@
        write(12,'(a37)') "DefPropRes 'coil' '! (helix | sheet)'"
        write(12,'(a20)') "XMacStand ribbon.mac"
          
-        
+      if (nres_molec(1).eq.0) return
        write(iout,*) 'UNRES seq:'
        do j=1,nbfrag
         write(iout,*) 'beta ',(bfrag(i,j),i=1,4)
@@ -815,6 +818,7 @@
 !     &             obr,non_conv)
 !        rms=dsqrt(rms)
         call rmsd(rms)
+!        print *,"before contact"
 !elte(iout,*) "rms_nacc before contact"
         call contact(.false.,ncont,icont,co)
         frac=contact_fract(ncont,ncont_ref,icont,icont_ref)
@@ -877,6 +881,7 @@
 !      else
 !      do kkk=1,nperm
       iatom=0
+      print *,nz_start,nz_end,nstart_seq-nstart_sup
       do i=nz_start,nz_end
         iatom=iatom+1
         iti=itype(i,1)