X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Freadrtns_CSA.F;h=7b3f9a81c3d5bc9874f0dc179b96710b94d3c918;hb=a1e2f7505712e67c4a485fc9b56e8cdfdc25c84e;hp=f18e6ebd1ee047393a0f54d52c0f9be1d9fdcc19;hpb=d24fd92f8762d3b48a94c699ef90e0ab37d3c204;p=unres.git

diff --git a/source/unres/src_MD-M/readrtns_CSA.F b/source/unres/src_MD-M/readrtns_CSA.F
index f18e6eb..7b3f9a8 100644
--- a/source/unres/src_MD-M/readrtns_CSA.F
+++ b/source/unres/src_MD-M/readrtns_CSA.F
@@ -101,8 +101,10 @@ C Set up the time limit (caution! The time must be input in minutes!)
       write (iout,*) "constr_dist",constr_dist
       call readi(controlcard,'NSAXS',nsaxs,0)
       call readi(controlcard,'SAXS_MODE',saxs_mode,0)
+      call reada(controlcard,'SCAL_RAD',scal_rad,1.0d0)
+      call reada(controlcard,'SAXS_CUTOFF',saxs_cutoff,1.0d0)
       write (iout,*) "Number of SAXS restraints",NSAXS," SAXS_MODE",
-     &   SAXS_MODE
+     &   SAXS_MODE," SCAL_RAD",scal_rad,"SAXS_CUTOFF",saxs_cutoff
       call readi(controlcard,'CONSTR_HOMOL',constr_homology,0)
       call readi(controlcard,'SYM',symetr,1)
       call reada(controlcard,'TIMLIM',timlim,960.0D0) ! default 16 hours
@@ -2495,6 +2497,11 @@ c SAXS distance distribution
       do i=1,nsaxs
         write (iout,'(f8.2,e15.5)') distsaxs(i),Psaxs(i)
       enddo
+      Wsaxs0=0.0d0
+      do i=1,nsaxs
+        Wsaxs0=Wsaxs0-Psaxs(i)*dlog(Psaxs(i))
+      enddo
+      write (iout,*) "Wsaxs0",Wsaxs0
       else
 c SAXS "spheres".
       do i=1,nsaxs