X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc-HCD-5D%2Freadrtns_CSA.F;h=c51e45eb9f92f15e50677b13e7211eafd1f10759;hb=5aac27f7c6317fa0975184363614b42716034716;hp=0320484f901e1369ba0b67e78376c27e124fcc95;hpb=fd10e81284102e5a8466e05c87f0202979a2f00b;p=unres.git

diff --git a/source/unres/src-HCD-5D/readrtns_CSA.F b/source/unres/src-HCD-5D/readrtns_CSA.F
index 0320484..c51e45e 100644
--- a/source/unres/src-HCD-5D/readrtns_CSA.F
+++ b/source/unres/src-HCD-5D/readrtns_CSA.F
@@ -3188,6 +3188,8 @@ c    &                       constr_homology
           enddo
         lim_odl=ii
         endif
+c        write (iout,*) "Distance restraints set"
+c        call flush(iout)
 c
 c     Theta, dihedral and SC retraints
 c
@@ -3228,6 +3230,8 @@ c           sigma_dih(k,i)=sigma_dih(k,i)*sigma_dih(k,i)
           enddo
           lim_dih=nct-nnt-2 
         endif
+c        write (iout,*) "Dihedral angle restraints set"
+c        call flush(iout)
 
         if (waga_theta.gt.0.0d0) then
 c         open (ientin,file=tpl_k_sigma_theta,status='old')
@@ -3263,6 +3267,8 @@ c                             rescore(k,i-2) !  right expression ?
 c            sigma_theta(k,i)=sigma_theta(k,i)*sigma_theta(k,i)
           enddo
         endif
+c        write (iout,*) "Angle restraints set"
+c        call flush(iout)
 
         if (waga_d.gt.0.0d0) then
 c       open (ientin,file=tpl_k_sigma_d,status='old')
@@ -3298,16 +3304,23 @@ c              read (ientin,*) sigma_d(k,i) ! 1st variant
           enddo
         endif
       enddo
+c      write (iout,*) "SC restraints set"
+c      call flush(iout)
 c
 c remove distance restraints not used in any model from the list
 c shift data in all arrays
 c
+c      write (iout,*) "waga_dist",waga_dist," nnt",nnt," nct",nct
       if (waga_dist.ne.0.0d0) then
         ii=0
         liiflag=.true.
         do i=nnt,nct-2 
          do j=i+2,nct 
           ii=ii+1
+c          if (idomain(k,i).eq.idomain(k,j).and.idomain(k,i).ne.0
+c     &            .and. distal.le.dist2_cut ) then
+c          write (iout,*) "i",i," j",j," ii",ii
+c          call flush(iout)
           if (ii_in_use(ii).eq.0.and.liiflag) then
             liiflag=.false.
             iistart=ii
@@ -3332,17 +3345,23 @@ c
              enddo
              ii=ii-iishift
              lim_odl=lim_odl-iishift
+c          endif
           endif
          enddo
         enddo
       endif
-
+c      write (iout,*) "Removing distances completed"
+c      call flush(iout)
       endif ! .not. klapaucjusz
 
       if (constr_homology.gt.0) call homology_partition
+c      write (iout,*) "After homology_partition"
+c      call flush(iout)
       if (constr_homology.gt.0) call init_int_table
-c     write (iout,*) "ithet_start =",ithet_start,"ithet_end =",ithet_end
-c     write (iout,*) "loc_start =",loc_start,"loc_end =",loc_end
+c      write (iout,*) "After init_int_table"
+c      call flush(iout)
+c      write (iout,*) "ithet_start =",ithet_start,"ithet_end =",ithet_end
+c      write (iout,*) "loc_start =",loc_start,"loc_end =",loc_end
 c
 c Print restraints
 c