dist1cut

[unres.git] / source / unres / src_MD-M / readrtns_CSA.F

diff --git a/source/unres/src_MD-M/readrtns_CSA.F b/source/unres/src_MD-M/readrtns_CSA.F
index 75094a4..4c48bc0 100644 (file)
--- a/source/unres/src_MD-M/readrtns_CSA.F
+++ b/source/unres/src_MD-M/readrtns_CSA.F
@@ -2929,6 +2929,7 @@ 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)
       start_from_model=(index(controlcard,'START_FROM_MODELS').gt.0)
@@ -3066,6 +3067,19 @@ c           write(iout,*) "rescore(",k,irec,") =",rescore(k,irec)
               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
 
@@ -3105,6 +3119,7 @@ c    &                       constr_homology
               ii=ii+1
               l_homo(k,ii)=.false.
             endif
+           endif
             enddo
           enddo
         lim_odl=ii