next correction to last commit with DIST2_CUT

[unres.git] / source / unres / src_MD / readrtns.F

diff --git a/source/unres/src_MD/readrtns.F b/source/unres/src_MD/readrtns.F
index eb10b7f..0b6f1ae 100644 (file)
--- a/source/unres/src_MD/readrtns.F
+++ b/source/unres/src_MD/readrtns.F
@@ -2581,6 +2581,7 @@ c      call flush(iout)
       call readi(controlcard,"NPAIR",npair_,0)
       call readi(controlcard,"NDIST",ndist_,0)
       call reada(controlcard,'DIST_CUT',dist_cut,5.0d0)
+
       call multreadi(controlcard,"IFRAG",ifrag_(1,1),2*nfrag_,0)
       call multreadi(controlcard,"IPAIR",ipair_(1,1),2*npair_,0)
       call multreada(controlcard,"WFRAG",wfrag_(1),nfrag_,0.0d0)
@@ -2758,7 +2759,7 @@ c Alternative: reading from input
       call reada(controlcard,"HOMOL_THETA",waga_theta,1.0d0) ! new
       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)
       call readi(controlcard,"HOMOL_NSET",homol_nset,1)       
       read2sigma=(index(controlcard,'READ2SIGMA').gt.0)
       start_from_model=(index(controlcard,'START_FROM_MODELS').gt.0)
@@ -2885,8 +2886,15 @@ c           write(iout,*) "rescore(",k,irec,") =",rescore(k,irec)
           do i = nnt,nct-2 
             do j=i+2,nct 
 
-            if (idomain(k,i).eq.idomain(k,j).and.idomain(k,i).ne.0) then
-                  
+              x12=c(1,i)-c(1,j)
+              y12=c(2,i)-c(2,j)
+              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 (idomain(k,i).eq.idomain(k,j).and.idomain(k,i).ne.0
+     &            .and. distal.le.dist2_cut ) then
+
               ii=ii+1
               ii_in_use(ii)=1
               l_homo(k,ii)=.true.
@@ -2896,13 +2904,6 @@ c             write (iout,*) "i",i," j",j," constr_homology",
 c    &                       constr_homology
               ires_homo(ii)=i
               jres_homo(ii)=j
-c
-c Attempt to replace dist(i,j) by its definition in ...
-c
-              x12=c(1,i)-c(1,j)
-              y12=c(2,i)-c(2,j)
-              z12=c(3,i)-c(3,j)
-              distal=dsqrt(x12*x12+y12*y12+z12*z12)
               odl(k,ii)=distal
               if (read2sigma) then
                 sigma_odl(k,ii)=0
@@ -2914,30 +2915,18 @@ c
      &        sigma_odl(k,ii)*dexp(0.5d0*(odl(k,ii)/dist_cut)**2-0.5d0)
               else
                 if (odl(k,ii).le.dist_cut) then
-                 sigma_odl(k,ii)=rescore(k,i)+rescore(k,j) ! other exprs possible
-c                sigma_odl(k,ii)=hmscore(k)*rescore(k,i)*rescore(k,j)
+                 sigma_odl(k,ii)=rescore(k,i)+rescore(k,j) 
                 else
 #ifdef OLDSIGMA
-                 sigma_odl(k,ii)=(rescore(k,i)+rescore(k,j))* ! sigma ~ rescore ~ error 
+                 sigma_odl(k,ii)=(rescore(k,i)+rescore(k,j))* 
      &                      dexp(0.5d0*(odl(k,ii)/dist_cut)**2)
 #else
-                 sigma_odl(k,ii)=(rescore(k,i)+rescore(k,j))* ! sigma ~ rescore ~ error 
+                 sigma_odl(k,ii)=(rescore(k,i)+rescore(k,j))* 
      &                      dexp(0.5d0*(odl(k,ii)/dist_cut)**2-0.5d0)
 #endif
                 endif
               endif
-c   Following expr replaced by a positive exp argument
-c             sigma_odl(k,ii)=(rescore(k,i)+rescore(k,j))*
-c    &                      dexp(-0.5d0*(odl(k,ii)/dist_cut)**2)
-
-c             sigma_odl(k,ii)=hmscore(k)*rescore(k,i)*rescore(k,j)*
-c    &                      dexp(-0.5d0*(odl(k,ii)/dist_cut)**2)
-c
-              sigma_odl(k,ii)=1.0d0/(sigma_odl(k,ii)*sigma_odl(k,ii)) ! rescore ~ error
-c             sigma_odl(k,ii)=sigma_odl(k,ii)*sigma_odl(k,ii)
-c
-c             sigma_odl(k,ii)=sigma_odl_temp(i,j,k)* ! new var read from file (?)
-c    &                        sigma_odl_temp(i,j,k)  ! not inverse because of use of res. similarity
+              sigma_odl(k,ii)=1.0d0/(sigma_odl(k,ii)*sigma_odl(k,ii)) 
             else
               ii=ii+1
               l_homo(k,ii)=.false.
@@ -3096,24 +3085,24 @@ cd      write(iout,*) "waga_theta",waga_theta,"waga_d",waga_d
       if(me.eq.king .or. .not. out1file .and. fg_rank.eq.0) then
        write (iout,*) "Distance restraints from templates"
        do ii=1,lim_odl
-       write(iout,'(3i5,10(2f8.2,1x,l1,4x))') 
+       write(iout,'(3i5,100(2f8.2,1x,l1,4x))') 
      &  ii,ires_homo(ii),jres_homo(ii),
      &  (odl(ki,ii),1.0d0/dsqrt(sigma_odl(ki,ii)),l_homo(ki,ii),
      &  ki=1,constr_homology)
        enddo
        write (iout,*) "Dihedral angle restraints from templates"
        do i=nnt+3,lim_dih
-        write (iout,'(i5,10(2f8.2,4x))') i,(rad2deg*dih(ki,i),
+        write (iout,'(i5,100(2f8.2,4x))') i,(rad2deg*dih(ki,i),
      &      rad2deg/dsqrt(sigma_dih(ki,i)),ki=1,constr_homology)
        enddo
        write (iout,*) "Virtual-bond angle restraints from templates"
        do i=nnt+2,lim_theta
-        write (iout,'(i5,10(2f8.2,4x))') i,(rad2deg*thetatpl(ki,i),
+        write (iout,'(i5,100(2f8.2,4x))') i,(rad2deg*thetatpl(ki,i),
      &      rad2deg/dsqrt(sigma_theta(ki,i)),ki=1,constr_homology)
        enddo
        write (iout,*) "SC restraints from templates"
        do i=nnt,lim_xx
-        write(iout,'(i5,10(4f8.2,4x))') i,
+        write(iout,'(i5,100(4f8.2,4x))') i,
      &  (xxtpl(ki,i),yytpl(ki,i),zztpl(ki,i),
      &   1.0d0/dsqrt(sigma_d(ki,i)),ki=1,constr_homology)
        enddo