X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc-HCD-5D%2Freadrtns_CSA.F;h=16c0f3704fa5cf99f176939866f18eb2c3f3e954;hb=225ad1b2239a64aee5d46570c477e74c19cf6ef7;hp=8f4d05d38c2fb3b18ecb894effcc800ec07f01bf;hpb=668a6244b981f429f4498f3b8e0ab34ab35d3984;p=unres.git

diff --git a/source/unres/src-HCD-5D/readrtns_CSA.F b/source/unres/src-HCD-5D/readrtns_CSA.F
index 8f4d05d..16c0f37 100644
--- a/source/unres/src-HCD-5D/readrtns_CSA.F
+++ b/source/unres/src-HCD-5D/readrtns_CSA.F
@@ -177,8 +177,8 @@ c      call readi(controlcard,'IZ_SC',iz_sc,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)
@@ -2979,10 +2979,11 @@ c    &    sigma_odl_temp(maxres,maxres,max_template)
       character*24 model_ki_dist, model_ki_angle
       character*500 controlcard
       integer ki,i,ii,j,k,l,ii_in_use(maxdim),i_tmp,idomain_tmp,irec,
-     & ik,iistart,iishift
+     & ik,iistart
       integer ilen
       external ilen
-      logical liiflag
+      logical liiflag,lfirst
+      integer i01,i10
 c
 c     FP - Nov. 2014 Temporary specifications for new vars
 c
@@ -3188,6 +3189,8 @@ 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 +3231,8 @@ 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 +3268,8 @@ 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')
@@ -3298,51 +3305,66 @@ 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.
+        lfirst=.true.
         do i=nnt,nct-2 
          do j=i+2,nct 
           ii=ii+1
-          if (ii_in_use(ii).eq.0.and.liiflag) then
+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.or.
+     &     ii_in_use(ii).eq.1.and.liiflag.and.ii.eq.lim_odl) then
             liiflag=.false.
-            iistart=ii
+            i10=ii
+            if (lfirst) then
+              lfirst=.false.
+              iistart=ii
+            else
+              if(i10.eq.lim_odl) i10=i10+1
+              do ki=0,i10-i01-1
+               ires_homo(iistart+ki)=ires_homo(ki+i01)
+               jres_homo(iistart+ki)=jres_homo(ki+i01)
+               ii_in_use(iistart+ki)=ii_in_use(ki+i01)
+               do k=1,constr_homology
+                odl(k,iistart+ki)=odl(k,ki+i01)
+                sigma_odl(k,iistart+ki)=sigma_odl(k,ki+i01)
+                l_homo(k,iistart+ki)=l_homo(k,ki+i01)
+               enddo
+              enddo
+              iistart=iistart+i10-i01
+            endif
           endif
-          if (ii_in_use(ii).ne.0.and..not.liiflag.or.
-     &                   .not.liiflag.and.ii.eq.lim_odl) then
-             if (ii.eq.lim_odl) then
-              iishift=ii-iistart+1
-             else
-              iishift=ii-iistart
-             endif
+          if (ii_in_use(ii).ne.0.and..not.liiflag) then
+             i01=ii
              liiflag=.true.
-             do ki=iistart,lim_odl-iishift
-              ires_homo(ki)=ires_homo(ki+iishift)
-              jres_homo(ki)=jres_homo(ki+iishift)
-              ii_in_use(ki)=ii_in_use(ki+iishift)
-              do k=1,constr_homology
-               odl(k,ki)=odl(k,ki+iishift)
-               sigma_odl(k,ki)=sigma_odl(k,ki+iishift)
-               l_homo(k,ki)=l_homo(k,ki+iishift)
-              enddo
-             enddo
-             ii=ii-iishift
-             lim_odl=lim_odl-iishift
           endif
          enddo
         enddo
+        lim_odl=iistart-1
       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