X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Freadrtns_CSA.F;h=4c48bc0ebc7bcf62b84632ad8f398b20e235b4ad;hb=04e787c1d9ff8dde198693024cac7de49d1435b1;hp=a94bb538d7f5f8a401795adb7451af1f77fd5fa0;hpb=61fae8832983d4a71eb8efc042d3e0ba5087740c;p=unres.git

diff --git a/source/unres/src_MD-M/readrtns_CSA.F b/source/unres/src_MD-M/readrtns_CSA.F
index a94bb53..4c48bc0 100644
--- a/source/unres/src_MD-M/readrtns_CSA.F
+++ b/source/unres/src_MD-M/readrtns_CSA.F
@@ -1023,7 +1023,6 @@ c        print *, "A TU"
         if (constr_dist.gt.0) call read_dist_constr
         write (iout,*) "After read_dist_constr nhpb",nhpb
         if ((AFMlog.gt.0).or.(selfguide.gt.0)) call read_afminp
-        call NMRpeak_partition
         if(me.eq.king.or..not.out1file)
      &   write (iout,*) 'Contact order:',co
         if (pdbref) then
@@ -1088,6 +1087,7 @@ c        print *, "A TU"
 
 
       if (nhpb.gt.0) call hpb_partition
+      if (peak.gt.0) call NMRpeak_partition
 c      write (iout,*) "After read_dist_constr nhpb",nhpb
 c      call flush(iout)
       if (indpdb.eq.0 .and. modecalc.ne.2 .and. modecalc.ne.4
@@ -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