Adam's changes

[unres.git] / source / unres / src-HCD-5D / readrtns_CSA.F

diff --git a/source/unres/src-HCD-5D/readrtns_CSA.F b/source/unres/src-HCD-5D/readrtns_CSA.F
index 4765a41..c51e45e 100644 (file)
--- a/source/unres/src-HCD-5D/readrtns_CSA.F
+++ b/source/unres/src-HCD-5D/readrtns_CSA.F
@@ -171,13 +171,14 @@ c      call readi(controlcard,'IZ_SC',iz_sc,0)
       timlim=60.0D0*timlim
       safety = 60.0d0*safety
       modecalc=0
+      call readi(controlcard,"INTER_LIST_UPDATE",imatupdate,100)
       call reada(controlcard,"T_BATH",t_bath,300.0d0)
       minim=(index(controlcard,'MINIMIZE').gt.0)
       dccart=(index(controlcard,'CART').gt.0)
       overlapsc=(index(controlcard,'OVERLAP').gt.0)
       overlapsc=.not.overlapsc
-      searchsc=(index(controlcard,'NOSEARCHSC').gt.0)
-      searchsc=.not.searchsc
+      searchsc=(index(controlcard,'SEARCHSC').gt.0 .and.
+     &  index(controlcard,'NOSEARCHSC').eq.0)
       sideadd=(index(controlcard,'SIDEADD').gt.0)
       energy_dec=(index(controlcard,'ENERGY_DEC').gt.0)
       mremd_dec=(index(controlcard,'MREMD_DEC').gt.0)
@@ -546,6 +547,10 @@ c  if performing umbrella sampling, fragments constrained are read from the frag
      &  "Initial time step of numerical integration:",d_time,
      &  " natural units"
        write (iout,'(60x,f10.5,a)') d_time*48.9," fs"
+       write (iout,'(a60,f10.5,a)') "Cutoff on interactions",r_cut_int,
+     &   " A"
+       write(iout,'(a60,i5)')"Frequency of updating interaction list",
+     &   imatupdate
        if (RESPA) then
         write (iout,'(2a,i4,a)') 
      &    "A-MTS algorithm used; initial time step for fast-varying",
@@ -3183,6 +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
@@ -3223,6 +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')
@@ -3258,6 +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')
@@ -3293,16 +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
@@ -3327,17 +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