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=3a2758de24121fb0f72bd604e2163b7a4b73a27e;hp=5b71db20c26ac1ab0d8b0fed7b7a54d3e55db052;hpb=17f6ba1f1fcc75e0823f1cfb16fa99c11f606d6d;p=unres.git

diff --git a/source/unres/src_MD-M/readrtns_CSA.F b/source/unres/src_MD-M/readrtns_CSA.F
index 5b71db2..7b3f9a8 100644
--- a/source/unres/src_MD-M/readrtns_CSA.F
+++ b/source/unres/src_MD-M/readrtns_CSA.F
@@ -102,8 +102,9 @@ C Set up the time limit (caution! The time must be input in minutes!)
       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
       call readi(controlcard,'CONSTR_HOMOL',constr_homology,0)
       call readi(controlcard,'SYM',symetr,1)
       call reada(controlcard,'TIMLIM',timlim,960.0D0) ! default 16 hours
@@ -2496,6 +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