X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fcluster%2Fwham%2Fsrc-M%2Freadrtns.F;h=60b1ec2d29200f5b5369c9b0098f2d1aafc2a373;hb=abe2878bc45dab3fd8f307eb51387e4c51c98c02;hp=6bb388ab9286a16ba7437c3c50415991afad8290;hpb=455b2d37bc67ae119290e3e2048e0ab1df408fd2;p=unres.git

diff --git a/source/cluster/wham/src-M/readrtns.F b/source/cluster/wham/src-M/readrtns.F
index 6bb388a..60b1ec2 100644
--- a/source/cluster/wham/src-M/readrtns.F
+++ b/source/cluster/wham/src-M/readrtns.F
@@ -130,8 +130,10 @@ C long axis of side chain
      & index(controlcard,"PRINT_HOMOLOGY_MODELS").gt.0
       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
       if (min_var) iopt=1
       return
       end
@@ -996,6 +998,11 @@ 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