dist1cut wham & cluster

diff --git a/source/cluster/wham/src-M/COMMON.CONTROL b/source/cluster/wham/src-M/COMMON.CONTROL
index b6f1d92..bb11a5e 100644 (file)
--- a/source/cluster/wham/src-M/COMMON.CONTROL
+++ b/source/cluster/wham/src-M/COMMON.CONTROL
@@ -13,14 +13,14 @@
      & with_dihed_constr,with_theta_constr,out1file,
      & print_homology_restraints,
      & print_contact_map,print_homology_models,
-     & read2sigma,l_homo,read_homol_frag
+     & read2sigma,l_homo,read_homol_frag,dist1cut
       common /cntrl/ betaT,iscode,indpdb,refstr,pdbref,outpdb,outmol2,
      & punch_dist,print_dist,caonly,lside,lprint_cart,lprint_int,
      & from_cart,from_bx,from_cx, with_dihed_constr,with_theta_constr,
      & efree,iopt,nstart,nend,symetr,
      & tor_mode,shield_mode,
      & constr_dist,out1file,
-     & constr_homology,homol_nset,read2sigma,read_homol_frag
+     & constr_homology,homol_nset,read2sigma,read_homol_frag,dist1cut
       common /homol/  waga_homology(10),
      & waga_dist,waga_angle,waga_theta,waga_d,dist_cut,dist2_cut,
      & iset,ihset,l_homo(max_template,maxdim),

diff --git a/source/cluster/wham/src-M/readrtns.F b/source/cluster/wham/src-M/readrtns.F
index 7635d58..05d6f22 100644 (file)
--- a/source/cluster/wham/src-M/readrtns.F
+++ b/source/cluster/wham/src-M/readrtns.F
@@ -1229,6 +1229,7 @@ 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)
       if (homol_nset.gt.1)then
@@ -1389,7 +1390,19 @@ 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
 
@@ -1429,6 +1442,7 @@ c    &                       constr_homology
               ii=ii+1
               l_homo(k,ii)=.false.
             endif
+           endif
             enddo
           enddo
         lim_odl=ii

diff --git a/source/wham/src-M/COMMON.CONTROL b/source/wham/src-M/COMMON.CONTROL
index d0a7a07..ec8917f 100644 (file)
--- a/source/wham/src-M/COMMON.CONTROL
+++ b/source/wham/src-M/COMMON.CONTROL
@@ -10,7 +10,7 @@
       logical refstr,pdbref,punch_dist,print_rms,caonly,verbose,
      & merge_helices,bxfile,cxfile,histfile,entfile,zscfile,
      & rmsrgymap,with_dihed_constr,check_conf,histout,out1file,
-     & read2sigma,l_homo,with_theta_constr,read_homol_frag
+     & read2sigma,l_homo,with_theta_constr,read_homol_frag,dist1cut
       common /cntrl/ iscode,indpdb,refstr,pdbref,outpdb,outmol2,
      & punch_dist,print_rms,caonly,verbose,icomparfunc,pdbint,
      & merge_helices,bxfile,cxfile,histfile,entfile,zscfile,rmsrgymap,
@@ -18,7 +18,8 @@
      & with_theta_constr,
      & symetr,
      & constr_dist,
-     & constr_homology,out1file,homol_nset,read2sigma,read_homol_frag
+     & constr_homology,out1file,homol_nset,read2sigma,read_homol_frag,
+     & dist1cut
       common /homol/  waga_homology(maxR),
      & waga_dist,waga_angle,waga_theta,waga_d,dist_cut,dist2_cut,
      & iset,ihset,l_homo(max_template,maxdim)

diff --git a/source/wham/src-M/molread_zs.F b/source/wham/src-M/molread_zs.F
index eeb7655..ed6a161 100644 (file)
--- a/source/wham/src-M/molread_zs.F
+++ b/source/wham/src-M/molread_zs.F
@@ -455,6 +455,7 @@ 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_SET",homol_nset,1)
       read2sigma=(index(controlcard,'READ2SIGMA').gt.0)
       call readi(controlcard,"IHSET",ihset,1)       
@@ -602,7 +603,19 @@ 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
 
@@ -642,6 +655,7 @@ c    &                       constr_homology
               ii=ii+1
               l_homo(k,ii)=.false.
             endif
+           endif
             enddo
           enddo
         lim_odl=ii