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
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