Calculation of folded fractions (at given RMSD cutoff) in WHAM analysis (7th column...

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

diff --git a/source/wham/src-M/readrtns.F b/source/wham/src-M/readrtns.F
index ded6c92..6762578 100644 (file)
--- a/source/wham/src-M/readrtns.F
+++ b/source/wham/src-M/readrtns.F
@@ -17,6 +17,7 @@
       include "COMMON.FREE"
       include "COMMON.CONTROL"
       include "COMMON.ENERGIES"
+      include "COMMON.SBRIDGE"
       character*800 controlcard
       integer i,j,k,ii,n_ene_found
       integer ind,itype1,itype2,itypf,itypsc,itypp
@@ -50,6 +51,8 @@
       call multreadi(controlcard,"ISAMPL",isampl,nparmset,1)
       write (iout,*) "MaxSlice",MaxSlice
       call readi(controlcard,"NSLICE",nslice,1)
+      call reada(controlcard,"FRAC_CUTOFF",frac_cutoff,10.0d0)
+      write (iout,*) "RMSD cutoff for fraction calculations",frac_cutoff
       call flush(iout)
       if (nslice.gt.MaxSlice) then
         write (iout,*) "Error: parameter out of range: NSLICE",nslice,
@@ -90,7 +93,10 @@
       zscfile=index(controlcard,"ZSCFILE").gt.0
       with_dihed_constr = index(controlcard,"WITH_DIHED_CONSTR").gt.0
       write (iout,*) "with_dihed_constr ",with_dihed_constr
+      with_theta_constr = index(controlcard,"WITH_THETA_CONSTR").gt.0
+      write (iout,*) "with_theta_constr ",with_theta_constr
       call readi(controlcard,'CONSTR_DIST',constr_dist,0)
+      dyn_ss=index(controlcard,"DYN_SS").gt.0
       return
       end
 c------------------------------------------------------------------------------