Merge branch 'homology' of mmka.chem.univ.gda.pl:unres into homology

[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 474adee..418def4 100644 (file)
--- a/source/unres/src_MD/readrtns.F
+++ b/source/unres/src_MD/readrtns.F
@@ -2719,7 +2719,7 @@ c    &    sigma_odl_temp(maxres,maxres,max_template)
       character*2 kic2
       character*24 model_ki_dist, model_ki_angle
       character*500 controlcard
-      integer ki, i, j, k, l
+      integer ki, i, j, k, l, ii_in_use(maxdim)
       logical lprn /.true./
       integer ilen
       external ilen
@@ -2783,6 +2783,14 @@ c     enddo
 c521  continue
 
 c     write(iout,*) "waga_theta",waga_theta,"waga_d",waga_d
+      ii=0
+      do i = nnt,nct-2 
+        do j=i+2,nct 
+        ii=ii+1
+        ii_in_use(ii)=0
+        enddo
+      enddo
+
       do k=1,constr_homology
 
         read(inp,'(a)') pdbfile
@@ -2790,11 +2798,11 @@ c  Next stament causes error upon compilation (?)
 c       if(me.eq.king.or. .not. out1file)
 c         write (iout,'(2a)') 'PDB data will be read from file ',
 c    &   pdbfile(:ilen(pdbfile))
-         write (iout,'(a,5x,a)') 'HOMOL: Opening PDB file.',
+         write (iout,'(a,5x,a)') 'HOMOL: Opening PDB file',
      &  pdbfile(:ilen(pdbfile))
         open(ipdbin,file=pdbfile,status='old',err=33)
         goto 34
-  33    write (iout,'(a,5x,a)') 'Error opening PDB file.',
+  33    write (iout,'(a,5x,a)') 'Error opening PDB file',
      &  pdbfile(:ilen(pdbfile))
         stop
   34    continue
@@ -2859,7 +2867,13 @@ c         do i = 1,nres ! alternative for bounds as used to set initial values i
 c           do j=i+2,nres ! ibid
 c         do i = nnt,nct-2 ! alternative for bounds as used to assign dist restraints in orig. read_constr_homology (s. above)
 c           do j=i+2,nct ! ibid
+
+            if (idomain(k,i).eq.idomain(k,j).and.idomain(k,i).ne.0) then
+                  
               ii=ii+1
+              ii_in_use(ii)=1
+              l_homo(k,ii)=.true.
+
 c             write (iout,*) "k",k
 c             write (iout,*) "i",i," j",j," constr_homology",
 c    &                       constr_homology
@@ -2912,11 +2926,16 @@ 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
+            else
+              ii=ii+1
+              l_homo(k,ii)=.false.
+            endif
             enddo
 c           read (ientin,*) sigma_odl(k,ii) ! 1st variant
           enddo
 c         lim_odl=ii
 c         if (constr_homology.gt.0) call homology_partition
+        lim_odl=ii
         endif
 c
 c     Theta, dihedral and SC retraints
@@ -2953,9 +2972,8 @@ 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))
 c           sigma_dih(k,i)=sigma_dih(k,i)*sigma_dih(k,i)
-            if (i-nnt-2.gt.lim_dih) lim_dih=i-nnt-2 ! right?
-c           if (i+nnt-1.gt.lim_dih) lim_dih=i+nnt-1 ! original when readin i from file
           enddo
+          lim_dih=nct-nnt-2 
         endif
 
         if (waga_theta.gt.0.0d0) then
@@ -2984,9 +3002,9 @@ c            read (ientin,*) sigma_theta(k,i) ! 1st variant
 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)
-             if (i-nnt-1.gt.lim_theta) lim_theta=i-nnt-1 ! right?
           enddo
         endif
+        lim_theta=nct-nnt-1 
 
         if (waga_d.gt.0.0d0) then
 c       open (ientin,file=tpl_k_sigma_d,status='old')
@@ -3018,10 +3036,36 @@ c              read (ientin,*) sigma_d(k,i) ! 1st variant
                if (i-nnt+1.gt.lim_xx) lim_xx=i-nnt+1 ! right?
     1     continue
           enddo
+          lim_xx=nct-nnt+1 
         endif
         close(ientin)
       enddo
-      if (waga_dist.ne.0.0d0) lim_odl=ii
+c
+c remove distance restraints not used in any model from the list
+c shift data in all arrays
+c
+      if (waga_dist.ne.0.0d0) then
+        ii=0
+        do i=nnt,nct-2 
+         do j=i+2,nct 
+          ii=ii+1
+          if (ii_in_use(ii).eq.0) then 
+             do ki=ii,lim_odl-1
+              ires_homo(ki)=ires_homo(ki+1)
+              jres_homo(ki)=jres_homo(ki+1)
+              ii_in_use(ki)=ii_in_use(ki+1)
+              do k=1,constr_homology
+               odl(k,ki)=odl(k,ki+1)
+               sigma_odl(k,ki)=sigma_odl(k,ki+1)
+               l_homo(k,ki)=l_homo(k,ki+1)
+              enddo
+             enddo
+             ii=ii-1
+             lim_odl=lim_odl-1
+          endif
+         enddo
+        enddo
+      endif
       if (constr_homology.gt.0) call homology_partition
       if (constr_homology.gt.0) call init_int_table
 cd      write (iout,*) "homology_partition: lim_theta= ",lim_theta,
@@ -3036,8 +3080,10 @@ 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(2f16.2,4x))') ii,ires_homo(ii),jres_homo(ii),
-     &  (odl(ki,ii),1.0d0/dsqrt(sigma_odl(ki,ii)),ki=1,constr_homology)
+       write(iout,'(3i5,10(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