cluster wham SACS cutoff

[unres.git] / source / cluster / wham / src-M / readrtns.F

diff --git a/source/cluster/wham/src-M/readrtns.F b/source/cluster/wham/src-M/readrtns.F
index e5c31cf..60b1ec2 100644 (file)
--- a/source/cluster/wham/src-M/readrtns.F
+++ b/source/cluster/wham/src-M/readrtns.F
@@ -131,8 +131,9 @@ C long axis of side chain
       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," SCAL_RAD",scal_rad
+     &   SAXS_MODE," SCAL_RAD",scal_rad,"SAXS_CUTOFF",saxs_cutoff
       if (min_var) iopt=1
       return
       end
@@ -997,6 +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