Adam's update from okeanos

[unres.git] / source / wham / src-M-SAXS-homology / read_constr_homology.F

diff --git a/source/wham/src-M-SAXS-homology/read_constr_homology.F b/source/wham/src-M-SAXS-homology/read_constr_homology.F
index ebd23a9..7884fd5 100644 (file)
--- a/source/wham/src-M-SAXS-homology/read_constr_homology.F
+++ b/source/wham/src-M-SAXS-homology/read_constr_homology.F
@@ -38,9 +38,11 @@ c    &    sigma_odl_temp(maxres,maxres,max_template)
 c
 c     FP - Nov. 2014 Temporary specifications for new vars
 c
-      double precision rescore_tmp,x12,y12,z12,rescore2_tmp
+      double precision rescore_tmp,x12,y12,z12,rescore2_tmp,
+     &                 rescore3_tmp
       double precision, dimension (max_template,maxres) :: rescore
       double precision, dimension (max_template,maxres) :: rescore2
+      double precision, dimension (max_template,maxres) :: rescore3
       character*24 tpl_k_rescore
 c -----------------------------------------------------------------
 c Reading multiple PDB ref structures and calculation of retraints
@@ -182,14 +184,16 @@ c         write(iout,*) "tpl_k_rescore - ",tpl_k_rescore
           do irec=nnt,nct ! loop for reading res sim 
             if (read2sigma) then
              read (ientin,*,end=1401) i_tmp,rescore2_tmp,rescore_tmp,
-     &                                idomain_tmp
+     &                                idomain_tmp,
+     &                                rescore3_tmp,idomain_tmp
              i_tmp=i_tmp+nnt-1
              idomain(k,i_tmp)=idomain_tmp
              rescore(k,i_tmp)=rescore_tmp
              rescore2(k,i_tmp)=rescore2_tmp
+             rescore3(k,i_tmp)=rescore3_tmp
              write(iout,'(a7,i5,2f10.5,i5)') "rescore",
      &                      i_tmp,rescore2_tmp,rescore_tmp,
-     &                                idomain_tmp
+     &                                rescore3_tmp,idomain_tmp
             else
              idomain(k,irec)=1
              read (ientin,*,end=1401) rescore_tmp
@@ -355,7 +359,8 @@ c              write (iout,*) "xxtpl(",k,i,") =",xxtpl(k,i)
 c              write (iout,*) "yytpl(",k,i,") =",yytpl(k,i)
 c              write (iout,*) "zztpl(",k,i,") =",zztpl(k,i)
 c              write(iout,*)  "rescore(",k,i,") =",rescore(k,i)
-               sigma_d(k,i)=rescore(k,i) !  right expression ?
+c               sigma_d(k,i)=rescore(k,i) !  right expression ?
+               sigma_d(k,i)=rescore3(k,i) !  right expression ?
                if (sigma_d(k,i).ne.0)
      &          sigma_d(k,i)=1.0d0/(sigma_d(k,i)*sigma_d(k,i))