single chain correction of dihedral homology restraints phi(i+3)

diff --git a/source/cluster/wham/src/energy_p_new.F b/source/cluster/wham/src/energy_p_new.F
index 3b1c095..7ee0e64 100644 (file)
--- a/source/cluster/wham/src/energy_p_new.F
+++ b/source/cluster/wham/src/energy_p_new.F
@@ -3312,7 +3312,7 @@ c      write (iout,*) idihconstr_start_homo,idihconstr_end_homo
       do i=idihconstr_start_homo,idihconstr_end_homo
         kat2=0.0d0
 c        betai=beta(i,i+1,i+2,i+3)
-        betai = phi(i+3)
+        betai = phi(i)
 c       write (iout,*) "betai =",betai
         do k=1,constr_homology
           dih_diff(k)=pinorm(dih(k,i)-betai)

diff --git a/source/cluster/wham/src/initialize_p.F b/source/cluster/wham/src/initialize_p.F
index 3fe87fc..e8eac93 100644 (file)
--- a/source/cluster/wham/src/initialize_p.F
+++ b/source/cluster/wham/src/initialize_p.F
@@ -590,10 +590,10 @@ c      include 'COMMON.SETUP'
      &   " lim_dih",lim_dih
 #ifdef MPL
       call int_bounds(lim_odl,link_start_homo,link_end_homo)
-      call int_bounds(lim_dih-nnt+1,idihconstr_start_homo,
+      call int_bounds(lim_dih,idihconstr_start_homo,
      &  idihconstr_end_homo)
-      idihconstr_start_homo=idihconstr_start_homo+nnt-1
-      idihconstr_end_homo=idihconstr_end_homo+nnt-1
+      idihconstr_start_homo=idihconstr_start_homo+nnt-1+3
+      idihconstr_end_homo=idihconstr_end_homo+nnt-1+3
       if (me.eq.king .or. .not. out1file)
      &  write (iout,*) 'Processor',fg_rank,' CG group',kolor,
      &  ' absolute rank',MyRank,
@@ -604,8 +604,8 @@ c      include 'COMMON.SETUP'
 #else
       link_start_homo=1
       link_end_homo=lim_odl
-      idihconstr_start_homo=nnt
-      idihconstr_end_homo=lim_dih
+      idihconstr_start_homo=nnt+3
+      idihconstr_end_homo=lim_dih+3
       write (iout,*)
      &  ' lim_odl',lim_odl,' link_start=',link_start_homo,
      &  ' link_end',link_end_homo,' lim_dih',lim_dih,

diff --git a/source/cluster/wham/src/readrtns.F b/source/cluster/wham/src/readrtns.F
index 16fdbeb..34692c5 100644 (file)
--- a/source/cluster/wham/src/readrtns.F
+++ b/source/cluster/wham/src/readrtns.F
@@ -917,6 +917,7 @@ c====-------------------------------------------------------------------
       include 'COMMON.IOUNITS'
       include 'COMMON.GEO'
       include 'COMMON.INTERACT'
+      include 'COMMON.NAMES'
       include 'COMMON.HOMRESTR'
 c
 c For new homol impl
@@ -995,11 +996,6 @@ cd      call flush(iout)
       lim_odl=0
       lim_dih=0
 c
-c  New
-c
-      lim_theta=0
-      lim_xx=0
-c
 c  Reading HM global scores (prob not required)
 c
       do i = nnt,nct
@@ -1094,7 +1090,7 @@ c
 c         write(iout,*) "tpl_k_rescore - ",tpl_k_rescore
           open (ientin,file=tpl_k_rescore,status='old')
           if (nnt.gt.1) rescore(k,1)=0.0d0
-          do irec=nnt,maxdim ! loop for reading res sim 
+          do irec=nnt,nct ! loop for reading res sim 
             if (read2sigma) then
              read (ientin,*,end=1401) i_tmp,rescore2_tmp,rescore_tmp,
      &                                idomain_tmp
@@ -1102,6 +1098,9 @@ c         write(iout,*) "tpl_k_rescore - ",tpl_k_rescore
              idomain(k,i_tmp)=idomain_tmp
              rescore(k,i_tmp)=rescore_tmp
              rescore2(k,i_tmp)=rescore2_tmp
+             write(iout,'(a7,i5,2f10.5,i5)') "rescore",
+     &                      i_tmp,rescore2_tmp,rescore_tmp,
+     &                                idomain_tmp
             else
              idomain(k,irec)=1
              read (ientin,*,end=1401) rescore_tmp
@@ -1201,7 +1200,8 @@ c           write (iout,'(i5,10(2f8.2,4x))') i,sigma_dih(k,i)
 c           sigma_dih(k,i)=hmscore(k)*rescore(k,i)*rescore(k,i-1)*
 c                          rescore(k,i-2)*rescore(k,i-3)  !  right expression ?
 c   Instead of res sim other local measure of b/b str reliability possible
-            sigma_dih(k,i)=1.0d0/(sigma_dih(k,i)*sigma_dih(k,i))
+            if (sigma_dih(k,i).ne.0)
+     &       sigma_dih(k,i)=1.0d0/(sigma_dih(k,i)*sigma_dih(k,i))
 c           sigma_dih(k,i)=sigma_dih(k,i)*sigma_dih(k,i)
           enddo
           lim_dih=nct-nnt-2 
@@ -1233,14 +1233,14 @@ c            read (ientin,*) sigma_theta(k,i) ! 1st variant
              sigma_theta(k,i)=(rescore(k,i)+rescore(k,i-1)+
      &                        rescore(k,i-2))/3.0
 c             if (read2sigma) sigma_theta(k,i)=sigma_theta(k,i)/3.0
-             sigma_theta(k,i)=1.0d0/(sigma_theta(k,i)*sigma_theta(k,i))
+             if (sigma_theta(k,i).ne.0)
+     &       sigma_theta(k,i)=1.0d0/(sigma_theta(k,i)*sigma_theta(k,i))
 
 c            sigma_theta(k,i)=hmscore(k)*rescore(k,i)*rescore(k,i-1)*
 c                             rescore(k,i-2) !  right expression ?
 c            sigma_theta(k,i)=sigma_theta(k,i)*sigma_theta(k,i)
           enddo
         endif
-        lim_theta=nct-nnt-1 
 
         if (waga_d.gt.0.0d0) then
 c       open (ientin,file=tpl_k_sigma_d,status='old')
@@ -1267,14 +1267,14 @@ c              write (iout,*) "yytpl(",k,i,") =",yytpl(k,i)
 c              write (iout,*) "zztpl(",k,i,") =",zztpl(k,i)
 c              write(iout,*)  "rescore(",k,i,") =",rescore(k,i)
                sigma_d(k,i)=rescore(k,i) !  right expression ?
-               sigma_d(k,i)=1.0d0/(sigma_d(k,i)*sigma_d(k,i))
+               if (sigma_d(k,i).ne.0)
+     &          sigma_d(k,i)=1.0d0/(sigma_d(k,i)*sigma_d(k,i))
 
 c              sigma_d(k,i)=hmscore(k)*rescore(k,i) !  right expression ?
 c              sigma_d(k,i)=sigma_d(k,i)*sigma_d(k,i)
 c              read (ientin,*) sigma_d(k,i) ! 1st variant
                if (i-nnt+1.gt.lim_xx) lim_xx=i-nnt+1 ! right?
           enddo
-          lim_xx=nct-nnt+1 
         endif
       enddo
 c
@@ -1323,17 +1323,19 @@ cd      write(iout,*) "waga_theta",waga_theta,"waga_d",waga_d
      &  ki=1,constr_homology)
        enddo
        write (iout,*) "Dihedral angle restraints from templates"
-       do i=nnt+3,lim_dih
-        write (iout,'(i5,100(2f8.2,4x))') i,(rad2deg*dih(ki,i),
+       do i=nnt+3,nct
+        write (iout,'(i5,a4,100(2f8.2,4x))') i,restyp(itype(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,'(i5,100(2f8.2,4x))') i,(rad2deg*thetatpl(ki,i),
+       do i=nnt+2,nct
+        write (iout,'(i5,a4,100(2f8.2,4x))') i,restyp(itype(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
+       do i=nnt,nct
         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)

diff --git a/source/unres/src_MD/energy_p_new_barrier.F b/source/unres/src_MD/energy_p_new_barrier.F
index a91710d..115cb57 100644 (file)
--- a/source/unres/src_MD/energy_p_new_barrier.F
+++ b/source/unres/src_MD/energy_p_new_barrier.F
@@ -6234,7 +6234,7 @@ c      write (iout,*) idihconstr_start_homo,idihconstr_end_homo
       do i=idihconstr_start_homo,idihconstr_end_homo
         kat2=0.0d0
 c        betai=beta(i,i+1,i+2,i+3)
-        betai = phi(i+3)
+        betai = phi(i)
 c       write (iout,*) "betai =",betai
         do k=1,constr_homology
           dih_diff(k)=pinorm(dih(k,i)-betai)

diff --git a/source/unres/src_MD/initialize_p.F b/source/unres/src_MD/initialize_p.F
index 369e6bc..53a90bf 100644 (file)
--- a/source/unres/src_MD/initialize_p.F
+++ b/source/unres/src_MD/initialize_p.F
@@ -1415,10 +1415,10 @@ cd     &   " lim_dih",lim_dih
 #ifdef MPI
       if (me.eq.king .or. .not. out1file) write (iout,*) "MPI"
       call int_bounds(lim_odl,link_start_homo,link_end_homo)
-      call int_bounds(lim_dih-nnt+1,idihconstr_start_homo,
+      call int_bounds(lim_dih,idihconstr_start_homo,
      &  idihconstr_end_homo)
-      idihconstr_start_homo=idihconstr_start_homo+nnt-1
-      idihconstr_end_homo=idihconstr_end_homo+nnt-1
+      idihconstr_start_homo=idihconstr_start_homo+nnt-1+3
+      idihconstr_end_homo=idihconstr_end_homo+nnt-1+3
       if (me.eq.king .or. .not. out1file) 
      &  write (iout,*) 'Processor',fg_rank,' CG group',kolor,
      &  ' absolute rank',MyRank,
@@ -1430,8 +1430,8 @@ cd     &   " lim_dih",lim_dih
       write (iout,*) "Not MPI"
       link_start_homo=1
       link_end_homo=lim_odl
-      idihconstr_start_homo=nnt
-      idihconstr_end_homo=lim_dih
+      idihconstr_start_homo=nnt+3
+      idihconstr_end_homo=lim_dih+3
       write (iout,*) 
      &  ' lim_odl',lim_odl,' link_start=',link_start_homo,
      &  ' link_end',link_end_homo,' lim_dih',lim_dih,

diff --git a/source/unres/src_MD/readrtns.F b/source/unres/src_MD/readrtns.F
index 0b6f1ae..b51386c 100644 (file)
--- a/source/unres/src_MD/readrtns.F
+++ b/source/unres/src_MD/readrtns.F
@@ -2721,6 +2721,7 @@ c-------------------------------------------------------------------------------
       include 'COMMON.MD'
       include 'COMMON.GEO'
       include 'COMMON.INTERACT'
+      include 'COMMON.NAMES'
 c
 c For new homol impl
 c
@@ -2794,11 +2795,6 @@ cd      call flush(iout)
       lim_odl=0
       lim_dih=0
 c
-c  New
-c
-      lim_theta=0
-      lim_xx=0
-c
       write(iout,*) 'nnt=',nnt,'nct=',nct
 c
       do i = nnt,nct
@@ -2862,7 +2858,7 @@ c
 c         write(iout,*) "tpl_k_rescore - ",tpl_k_rescore
           open (ientin,file=tpl_k_rescore,status='old')
           if (nnt.gt.1) rescore(k,1)=0.0d0
-          do irec=nnt,maxdim ! loop for reading res sim 
+          do irec=nnt,nct ! loop for reading res sim 
             if (read2sigma) then
              read (ientin,*,end=1401) i_tmp,rescore2_tmp,rescore_tmp,
      &                                idomain_tmp
@@ -2870,6 +2866,9 @@ c         write(iout,*) "tpl_k_rescore - ",tpl_k_rescore
              idomain(k,i_tmp)=idomain_tmp
              rescore(k,i_tmp)=rescore_tmp
              rescore2(k,i_tmp)=rescore2_tmp
+             write(iout,'(a7,i5,2f10.5,i5)') "rescore",
+     &                      i_tmp,rescore2_tmp,rescore_tmp,
+     &                                idomain_tmp
             else
              idomain(k,irec)=1
              read (ientin,*,end=1401) rescore_tmp
@@ -2969,7 +2968,8 @@ c           write (iout,'(i5,10(2f8.2,4x))') i,sigma_dih(k,i)
 c           sigma_dih(k,i)=hmscore(k)*rescore(k,i)*rescore(k,i-1)*
 c                          rescore(k,i-2)*rescore(k,i-3)  !  right expression ?
 c   Instead of res sim other local measure of b/b str reliability possible
-            sigma_dih(k,i)=1.0d0/(sigma_dih(k,i)*sigma_dih(k,i))
+            if (sigma_dih(k,i).ne.0)
+     &       sigma_dih(k,i)=1.0d0/(sigma_dih(k,i)*sigma_dih(k,i))
 c           sigma_dih(k,i)=sigma_dih(k,i)*sigma_dih(k,i)
           enddo
           lim_dih=nct-nnt-2 
@@ -3001,14 +3001,14 @@ c            read (ientin,*) sigma_theta(k,i) ! 1st variant
              sigma_theta(k,i)=(rescore(k,i)+rescore(k,i-1)+
      &                        rescore(k,i-2))/3.0
 c             if (read2sigma) sigma_theta(k,i)=sigma_theta(k,i)/3.0
-             sigma_theta(k,i)=1.0d0/(sigma_theta(k,i)*sigma_theta(k,i))
+             if (sigma_theta(k,i).ne.0)
+     &       sigma_theta(k,i)=1.0d0/(sigma_theta(k,i)*sigma_theta(k,i))
 
 c            sigma_theta(k,i)=hmscore(k)*rescore(k,i)*rescore(k,i-1)*
 c                             rescore(k,i-2) !  right expression ?
 c            sigma_theta(k,i)=sigma_theta(k,i)*sigma_theta(k,i)
           enddo
         endif
-        lim_theta=nct-nnt-1 
 
         if (waga_d.gt.0.0d0) then
 c       open (ientin,file=tpl_k_sigma_d,status='old')
@@ -3035,14 +3035,14 @@ c              write (iout,*) "yytpl(",k,i,") =",yytpl(k,i)
 c              write (iout,*) "zztpl(",k,i,") =",zztpl(k,i)
 c              write(iout,*)  "rescore(",k,i,") =",rescore(k,i)
                sigma_d(k,i)=rescore(k,i) !  right expression ?
-               sigma_d(k,i)=1.0d0/(sigma_d(k,i)*sigma_d(k,i))
+               if (sigma_d(k,i).ne.0)
+     &          sigma_d(k,i)=1.0d0/(sigma_d(k,i)*sigma_d(k,i))
 
 c              sigma_d(k,i)=hmscore(k)*rescore(k,i) !  right expression ?
 c              sigma_d(k,i)=sigma_d(k,i)*sigma_d(k,i)
 c              read (ientin,*) sigma_d(k,i) ! 1st variant
                if (i-nnt+1.gt.lim_xx) lim_xx=i-nnt+1 ! right?
           enddo
-          lim_xx=nct-nnt+1 
         endif
       enddo
 c
@@ -3091,17 +3091,19 @@ cd      write(iout,*) "waga_theta",waga_theta,"waga_d",waga_d
      &  ki=1,constr_homology)
        enddo
        write (iout,*) "Dihedral angle restraints from templates"
-       do i=nnt+3,lim_dih
-        write (iout,'(i5,100(2f8.2,4x))') i,(rad2deg*dih(ki,i),
+       do i=nnt+3,nct
+        write (iout,'(i5,a4,100(2f8.2,4x))') i,restyp(itype(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,'(i5,100(2f8.2,4x))') i,(rad2deg*thetatpl(ki,i),
+       do i=nnt+2,nct
+        write (iout,'(i5,a4,100(2f8.2,4x))') i,restyp(itype(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
+       do i=nnt,nct
         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)

diff --git a/source/wham/src/energy_p_new.F b/source/wham/src/energy_p_new.F
index 13267da..cf4b2e2 100644 (file)
--- a/source/wham/src/energy_p_new.F
+++ b/source/wham/src/energy_p_new.F
@@ -3386,7 +3386,7 @@ c      write (iout,*) idihconstr_start_homo,idihconstr_end_homo
       do i=idihconstr_start_homo,idihconstr_end_homo
         kat2=0.0d0
 c        betai=beta(i,i+1,i+2,i+3)
-        betai = phi(i+3)
+        betai = phi(i)
 c       write (iout,*) "betai =",betai
         do k=1,constr_homology
           dih_diff(k)=pinorm(dih(k,i)-betai)

diff --git a/source/wham/src/initialize_p.F b/source/wham/src/initialize_p.F
index c1c1950..11bf4ab 100644 (file)
--- a/source/wham/src/initialize_p.F
+++ b/source/wham/src/initialize_p.F
@@ -596,10 +596,10 @@ c      include 'COMMON.SETUP'
      &   " lim_dih",lim_dih
 #ifdef MPL
       call int_bounds(lim_odl,link_start_homo,link_end_homo)
-      call int_bounds(lim_dih-nnt+1,idihconstr_start_homo,
+      call int_bounds(lim_dih,idihconstr_start_homo,
      &  idihconstr_end_homo)
-      idihconstr_start_homo=idihconstr_start_homo+nnt-1
-      idihconstr_end_homo=idihconstr_end_homo+nnt-1
+      idihconstr_start_homo=idihconstr_start_homo+nnt-1+3
+      idihconstr_end_homo=idihconstr_end_homo+nnt-1+3
       if (me.eq.king .or. .not. out1file)
      &  write (iout,*) 'Processor',fg_rank,' CG group',kolor,
      &  ' absolute rank',MyRank,
@@ -610,8 +610,8 @@ c      include 'COMMON.SETUP'
 #else
       link_start_homo=1
       link_end_homo=lim_odl
-      idihconstr_start_homo=nnt
-      idihconstr_end_homo=lim_dih
+      idihconstr_start_homo=nnt+3
+      idihconstr_end_homo=lim_dih+3
       write (iout,*)
      &  ' lim_odl',lim_odl,' link_start=',link_start_homo,
      &  ' link_end',link_end_homo,' lim_dih',lim_dih,

diff --git a/source/wham/src/molread_zs.F b/source/wham/src/molread_zs.F
index b11e3fb..579d85a 100644 (file)
--- a/source/wham/src/molread_zs.F
+++ b/source/wham/src/molread_zs.F
@@ -508,6 +508,7 @@ c====-------------------------------------------------------------------
       include 'COMMON.IOUNITS'
       include 'COMMON.GEO'
       include 'COMMON.INTERACT'
+      include 'COMMON.NAMES'
       include 'COMMON.HOMRESTR'
 c
 c For new homol impl
@@ -663,7 +664,7 @@ c
 c         write(iout,*) "tpl_k_rescore - ",tpl_k_rescore
           open (ientin,file=tpl_k_rescore,status='old')
           if (nnt.gt.1) rescore(k,1)=0.0d0
-          do irec=nnt,maxdim ! loop for reading res sim 
+          do irec=nnt,nct ! loop for reading res sim 
             if (read2sigma) then
              read (ientin,*,end=1401) i_tmp,rescore2_tmp,rescore_tmp,
      &                                idomain_tmp
@@ -671,6 +672,9 @@ c         write(iout,*) "tpl_k_rescore - ",tpl_k_rescore
              idomain(k,i_tmp)=idomain_tmp
              rescore(k,i_tmp)=rescore_tmp
              rescore2(k,i_tmp)=rescore2_tmp
+             write(iout,'(a7,i5,2f10.5,i5)') "rescore",
+     &                      i_tmp,rescore2_tmp,rescore_tmp,
+     &                                idomain_tmp
             else
              idomain(k,irec)=1
              read (ientin,*,end=1401) rescore_tmp
@@ -770,7 +774,8 @@ c           write (iout,'(i5,10(2f8.2,4x))') i,sigma_dih(k,i)
 c           sigma_dih(k,i)=hmscore(k)*rescore(k,i)*rescore(k,i-1)*
 c                          rescore(k,i-2)*rescore(k,i-3)  !  right expression ?
 c   Instead of res sim other local measure of b/b str reliability possible
-            sigma_dih(k,i)=1.0d0/(sigma_dih(k,i)*sigma_dih(k,i))
+            if (sigma_dih(k,i).ne.0)
+     &      sigma_dih(k,i)=1.0d0/(sigma_dih(k,i)*sigma_dih(k,i))
 c           sigma_dih(k,i)=sigma_dih(k,i)*sigma_dih(k,i)
           enddo
           lim_dih=nct-nnt-2 
@@ -802,14 +807,14 @@ c            read (ientin,*) sigma_theta(k,i) ! 1st variant
              sigma_theta(k,i)=(rescore(k,i)+rescore(k,i-1)+
      &                        rescore(k,i-2))/3.0
 c             if (read2sigma) sigma_theta(k,i)=sigma_theta(k,i)/3.0
-             sigma_theta(k,i)=1.0d0/(sigma_theta(k,i)*sigma_theta(k,i))
+             if (sigma_theta(k,i).ne.0)
+     &       sigma_theta(k,i)=1.0d0/(sigma_theta(k,i)*sigma_theta(k,i))
 
 c            sigma_theta(k,i)=hmscore(k)*rescore(k,i)*rescore(k,i-1)*
 c                             rescore(k,i-2) !  right expression ?
 c            sigma_theta(k,i)=sigma_theta(k,i)*sigma_theta(k,i)
           enddo
         endif
-        lim_theta=nct-nnt-1 
 
         if (waga_d.gt.0.0d0) then
 c       open (ientin,file=tpl_k_sigma_d,status='old')
@@ -836,14 +841,13 @@ c              write (iout,*) "yytpl(",k,i,") =",yytpl(k,i)
 c              write (iout,*) "zztpl(",k,i,") =",zztpl(k,i)
 c              write(iout,*)  "rescore(",k,i,") =",rescore(k,i)
                sigma_d(k,i)=rescore(k,i) !  right expression ?
-               sigma_d(k,i)=1.0d0/(sigma_d(k,i)*sigma_d(k,i))
+               if (sigma_d(k,i).ne.0)
+     &          sigma_d(k,i)=1.0d0/(sigma_d(k,i)*sigma_d(k,i))
 
 c              sigma_d(k,i)=hmscore(k)*rescore(k,i) !  right expression ?
 c              sigma_d(k,i)=sigma_d(k,i)*sigma_d(k,i)
 c              read (ientin,*) sigma_d(k,i) ! 1st variant
-               if (i-nnt+1.gt.lim_xx) lim_xx=i-nnt+1 ! right?
           enddo
-          lim_xx=nct-nnt+1 
         endif
       enddo
 c
@@ -892,17 +896,19 @@ cd      write(iout,*) "waga_theta",waga_theta,"waga_d",waga_d
      &  ki=1,constr_homology)
        enddo
        write (iout,*) "Dihedral angle restraints from templates"
-       do i=nnt+3,lim_dih
-        write (iout,'(i5,100(2f8.2,4x))') i,(rad2deg*dih(ki,i),
+       do i=nnt+3,nct
+        write (iout,'(i5,a4,100(2f8.2,4x))') i,restyp(itype(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,'(i5,100(2f8.2,4x))') i,(rad2deg*thetatpl(ki,i),
+       do i=nnt+2,nct
+        write (iout,'(i5,a4,100(2f8.2,4x))') i,restyp(itype(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
+       do i=nnt,nct
         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)