Adam's cluster & unres corrections

diff --git a/source/cluster/wham/src-HCD/energy_p_new.F b/source/cluster/wham/src-HCD/energy_p_new.F
index 119bad6..db2e043 100644 (file)
--- a/source/cluster/wham/src-HCD/energy_p_new.F
+++ b/source/cluster/wham/src-HCD/energy_p_new.F
@@ -2899,7 +2899,7 @@ C           fac_shield(i)=0.4
 C           fac_shield(j)=0.6
           endif
           eel_loc_ij=eel_loc_ij
-     &    *fac_shield(i)*fac_shield(j)
+     &    *fac_shield(i)*fac_shield(j)*sss
           if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
      &            'eelloc',i,j,eel_loc_ij
 c           if (eel_loc_ij.ne.0)

diff --git a/source/unres/src-HCD-5D/energy_p_new_barrier.F b/source/unres/src-HCD-5D/energy_p_new_barrier.F
index 3f5429d..2c701ca 100644 (file)
--- a/source/unres/src-HCD-5D/energy_p_new_barrier.F
+++ b/source/unres/src-HCD-5D/energy_p_new_barrier.F
@@ -2308,6 +2308,12 @@ C Calculate gradient components.
            fac=rij*fac-2*expon*rrij*e_augm
            fac=fac+(evdwij+e_augm)*sssgrad/sss*rij
 C Calculate the radial part of the gradient
+           gg_lipi(3)=eps1*(eps2rt*eps2rt)
+     &       *(eps3rt*eps3rt)*sss/2.0d0*(faclip*faclip*
+     &        (aa_lip(itypi,itypj)-aa_aq(itypi,itypj))
+     &       +faclip*(bb_lip(itypi,itypj)-bb_aq(itypi,itypj)))
+           gg_lipj(3)=ssgradlipj*gg_lipi(3)
+           gg_lipi(3)=gg_lipi(3)*ssgradlipi
            gg(1)=xj*fac
            gg(2)=yj*fac
            gg(3)=zj*fac

diff --git a/source/unres/src-HCD-5D/readrtns_CSA.F b/source/unres/src-HCD-5D/readrtns_CSA.F
index d76b29e..f120ec7 100644 (file)
--- a/source/unres/src-HCD-5D/readrtns_CSA.F
+++ b/source/unres/src-HCD-5D/readrtns_CSA.F
@@ -1215,6 +1215,8 @@ c      write (iout,*) "After read_dist_constr nhpb",nhpb
 
 
 C      endif
+c      write (iout,*) "iranconf",iranconf," extconf",extconf,
+c     & " start_from_models",start_from_model
       if (indpdb.eq.0 .and. modecalc.ne.2 .and. modecalc.ne.4
      &    .and. modecalc.ne.8 .and. modecalc.ne.9 .and. 
      &    modecalc.ne.10) then
@@ -3053,7 +3055,8 @@ c
       double precision, dimension (max_template,maxres) :: rescore2
       double precision, dimension (max_template,maxres) :: rescore3
       double precision distal
-      character*24 pdbfile,tpl_k_rescore
+      character*24 tpl_k_rescore
+      character*256 pdbfile
 c -----------------------------------------------------------------
 c Reading multiple PDB ref structures and calculation of retraints
 c not using pre-computed ones stored in files model_ki_{dist,angle}
@@ -3132,6 +3135,7 @@ c
       do k=1,constr_homology
 
         read(inp,'(a)') pdbfile
+        pdbfiles_chomo(k)=pdbfile
         if(me.eq.king .or. .not. out1file)
      &    write (iout,'(a,5x,a)') 'HOMOL: Opening PDB file',
      &  pdbfile(:ilen(pdbfile))
@@ -3636,7 +3640,8 @@ c
       double precision rescore_tmp,x12,y12,z12,rescore2_tmp
       double precision, dimension (max_template,maxres) :: rescore
       double precision, dimension (max_template,maxres) :: rescore2
-      character*24 pdbfile,tpl_k_rescore
+      character*24 tpl_k_rescore
+      character*256 pdbfile
 
 c
 c For new homol impl
@@ -3655,6 +3660,7 @@ c Read pdb files
         read(ientin,'(a)') pdbfile
         write (iout,'(a,5x,a)') 'KLAPAUCJUSZ: Opening PDB file',
      &  pdbfile(:ilen(pdbfile))
+        pdbfiles_chomo(k)=pdbfile 
         open(ipdbin,file=pdbfile,status='old',err=33)
         goto 34
   33    write (iout,'(a,5x,a)') 'Error opening PDB file',