dist1cut

diff --git a/source/cluster/wham/src-HCD-5D/COMMON.HOMOLOGY b/source/cluster/wham/src-HCD-5D/COMMON.HOMOLOGY
index d149f8d..e0cb0cf 100644 (file)
--- a/source/cluster/wham/src-HCD-5D/COMMON.HOMOLOGY
+++ b/source/cluster/wham/src-HCD-5D/COMMON.HOMOLOGY
@@ -1,8 +1,8 @@
-      logical l_homo
+      logical l_homo,dist1cut
       integer iset,ihset
       real*8 waga_homology
       real*8 waga_dist, waga_angle, waga_theta, waga_d, dist_cut,
      &  dist2_cut
       common /homol/  waga_homology(10),
      & waga_dist,waga_angle,waga_theta,waga_d,dist_cut,dist2_cut,
-     & iset,ihset,l_homo(max_template,maxdim_cont)
+     & iset,ihset,l_homo(max_template,maxdim_cont),dist1cut

diff --git a/source/cluster/wham/src-HCD-5D/read_constr_homology.F b/source/cluster/wham/src-HCD-5D/read_constr_homology.F
index 2a8f127..c8b3cf0 100644 (file)
--- a/source/cluster/wham/src-HCD-5D/read_constr_homology.F
+++ b/source/cluster/wham/src-HCD-5D/read_constr_homology.F
@@ -60,6 +60,7 @@ 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)       
@@ -220,7 +221,19 @@ 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
 
@@ -260,6 +273,7 @@ c    &                       constr_homology
 ct              ii=ii+1
 ct              l_homo(k,ii)=.false.
             endif
+           endif
             enddo
           enddo
         lim_odl=ii

diff --git a/source/unres/src-HCD-5D/COMMON.CONTROL b/source/unres/src-HCD-5D/COMMON.CONTROL
index 32ecc93..77f008a 100644 (file)
--- a/source/unres/src-HCD-5D/COMMON.CONTROL
+++ b/source/unres/src-HCD-5D/COMMON.CONTROL
@@ -12,7 +12,8 @@
      & out_int,vdisulf,searchsc,lmuca,dccart,extconf,out1file,gmatout,
      & gnorm_check,gradout,split_ene,with_theta_constr,
      & with_dihed_constr,read2sigma,start_from_model,read_homol_frag,
-     & out_template_coord,out_template_restr,usampl,loc_qlike,adaptive
+     & out_template_coord,out_template_restr,usampl,loc_qlike,adaptive,
+     & dist1cut
       double precision aincr
       common /cntrl/ aincr,modecalc,iscode,indpdb,indback,indphi,
      & iranconf,
@@ -21,7 +22,8 @@
      & unres_pdb,out_cart,out_int,vdisulf,searchsc,lmuca,dccart,mucadyn,
      & extconf,out1file,gmatout,selfguide,AFMlog,shield_mode,tor_mode,
      & tubelog,constr_dist,gnorm_check,gradout,split_ene,
-     & with_theta_constr,with_dihed_constr,symetr,npermut,usampl,loc_
-     & qlike,
+     & with_theta_constr,with_dihed_constr,symetr,npermut,usampl,
+     & loc_qlike,
+     & dist1cut,
      & adaptive,constr_homology,homol_nset,read2sigma,start_from_model,
      & read_homol_frag,out_template_coord,out_template_restr

diff --git a/source/unres/src-HCD-5D/readrtns_CSA.F b/source/unres/src-HCD-5D/readrtns_CSA.F
index aeafdc3..afad609 100644 (file)
--- a/source/unres/src-HCD-5D/readrtns_CSA.F
+++ b/source/unres/src-HCD-5D/readrtns_CSA.F
@@ -3105,6 +3105,7 @@ 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)
@@ -3247,7 +3248,19 @@ 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
 
@@ -3287,6 +3300,7 @@ c    &                       constr_homology
 c              ii=ii+1
 c              l_homo(k,ii)=.false.
             endif
+           endif
             enddo
           enddo
         lim_odl=ii

diff --git a/source/wham/src-HCD-5D/COMMON.HOMOLOGY b/source/wham/src-HCD-5D/COMMON.HOMOLOGY
index ea57f19..22ba0db 100644 (file)
--- a/source/wham/src-HCD-5D/COMMON.HOMOLOGY
+++ b/source/wham/src-HCD-5D/COMMON.HOMOLOGY
@@ -1,8 +1,8 @@
-      logical l_homo
+      logical l_homo,dist1cut
       integer iset,ihset
       real*8 waga_homology
       real*8 waga_dist, waga_angle, waga_theta, waga_d, dist_cut,
      &  dist2_cut
       common /homol/  waga_homology(maxR),
      & waga_dist,waga_angle,waga_theta,waga_d,dist_cut,dist2_cut,
-     & iset,ihset,l_homo(max_template,maxdim_cont)
+     & iset,ihset,l_homo(max_template,maxdim_cont),dist1cut
\ No newline at end of file

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 (file)
--- 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