From: Cezary Czaplewski <czarek@chem.univ.gda.pl>
Date: Mon, 13 May 2019 07:52:12 +0000 (+0200)
Subject: dist1cut
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=42c272d4dee3edd0c57633b384f4e3f0a174c468

dist1cut
---

diff --git a/source/unres/src_MD-M/COMMON.CONTROL b/source/unres/src_MD-M/COMMON.CONTROL
index 82354b7..313ce2d 100644
--- a/source/unres/src_MD-M/COMMON.CONTROL
+++ b/source/unres/src_MD-M/COMMON.CONTROL
@@ -9,7 +9,7 @@
      &                 sideadd,lsecondary,read_cart,unres_pdb,
      &                 vdisulf,searchsc,lmuca,dccart,extconf,out1file,
      &                 gnorm_check,gradout,split_ene,read2sigma,
-     &                 start_from_model,read_homol_frag
+     &                 start_from_model,read_homol_frag,dist1cut
       common /cntrl/ modecalc,iscode,indpdb,indback,indphi,iranconf,
      & icheckgrad,minim,i2ndstr,refstr,pdbref,outpdb,outmol2,iprint,
      & overlapsc,energy_dec,sideadd,lsecondary,read_cart,unres_pdb
@@ -17,7 +17,7 @@
      & constr_dist,gnorm_check,gradout,split_ene,symetr,AFMlog,
      & selfguide,
      & constr_homology,homol_nset,read2sigma,start_from_model,
-     & read_homol_frag
+     & read_homol_frag,dist1cut
       common /homol/ waga_homology(maxprocs/20),
      & waga_dist, waga_angle, waga_theta, waga_d, dist_cut,dist2_cut
       common /saxsretr/Psaxs,distsaxs,csaxs,Wsaxs0,scal_rad,saxs_cutoff,
diff --git a/source/unres/src_MD-M/readrtns_CSA.F b/source/unres/src_MD-M/readrtns_CSA.F
index 75094a4..4c48bc0 100644
--- 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