X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc-HCD-5D%2Fread_constr_homology.F;fp=source%2Fwham%2Fsrc-HCD-5D%2Fread_constr_homology.F;h=042e920f2a99be6ce063d0edbdb48c1160fc8a60;hb=8bb1cdb2042196e72a125024b254c96a72d7c7ef;hp=239a49e7eedb9e1c321af3fc8886b228baad4533;hpb=bb1fe0fdf449bf1d1ece624674543a9edb9f345c;p=unres.git

diff --git a/source/wham/src-HCD-5D/read_constr_homology.F b/source/wham/src-HCD-5D/read_constr_homology.F
index 239a49e..042e920 100644
--- a/source/wham/src-HCD-5D/read_constr_homology.F
+++ b/source/wham/src-HCD-5D/read_constr_homology.F
@@ -63,6 +63,7 @@ c Alternative: reading from input
       call reada(controlcard,"HOMOL_SCD",waga_d,1.0d0) ! new
       call reada(controlcard,'DIST_CUT',dist_cut,5.0d0) ! for diff ways of calc sigma
       call reada(controlcard,'DIST2_CUT',dist2_cut,9999.0d0)
+      dist1cut=(index(controlcard,'DIST1CUT').gt.0)
       call readi(controlcard,"HOMOL_NSET",homol_nset,1)
       read2sigma=(index(controlcard,'READ2SIGMA').gt.0)
       call readi(controlcard,"IHSET",ihset,1)       
@@ -222,7 +223,19 @@ c           write(iout,*) "rescore(",k,irec,") =",rescore(k,irec)
               z12=c(3,i)-c(3,j)
               distal=dsqrt(x12*x12+y12*y12+z12*z12) 
 c              write (iout,*) k,i,j,distal,dist2_cut
-
+           if (dist1cut .and. k.gt.1) then
+              ii=ii+1
+              if (l_homo(1,ii)) then
+                ii_in_use(ii)=1
+                l_homo(k,ii)=.true.
+                ires_homo(ii)=i
+                jres_homo(ii)=j
+                odl(k,ii)=distal
+                sigma_odl(k,ii)=sigma_odl(1,ii)
+              else
+                l_homo(k,ii)=.false.
+              endif   
+           else
             if (idomain(k,i).eq.idomain(k,j).and.idomain(k,i).ne.0
      &            .and. distal.le.dist2_cut ) then
 
@@ -262,6 +275,7 @@ c    &                       constr_homology
 ct              ii=ii+1
 ct              l_homo(k,ii)=.false.
             endif
+           endif
             enddo
           enddo
         lim_odl=ii