update

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

diff --git a/source/wham/src-M-SAXS-homology/conf_compar.F b/source/wham/src-M-SAXS-homology/conf_compar.F
index bce364a..a23c753 100644 (file)
--- a/source/wham/src-M-SAXS-homology/conf_compar.F
+++ b/source/wham/src-M-SAXS-homology/conf_compar.F
@@ -147,12 +147,12 @@ c        write (iout,*) "j",j," ishif",ishif," rms",rmsfrag(j,1)
             do while (rms.gt.rmscutfrag(1,j,1) .and. 
      &         ishiff.lt.n_shift(1,j,1))
               ishiff=ishiff+1
-              rms=rmscalc_frag(-ishiff,1,j,jcon,lprn)
+              rms=rmscalc_frag(-ishiff,1,j,jcon,ipermmin,lprn)
 c              write(iout,*)"jcon,i,j,ishiff",jcon,i,j,-ishiff,
 c     &          " rms",rms," rmscut",rmscutfrag(1,j,1)
               if (lprn) write (iout,*) "rms",rmsfrag(j,1) 
               if (rms.gt.rmscutfrag(1,j,1)) then
-                rms=rmscalc_frag(ishiff,1,j,jcon,lprn)
+                rms=rmscalc_frag(ishiff,1,j,jcon,ipermmin,lprn)
 c                write (iout,*) "jcon,1,j,ishiff",jcon,1,j,ishiff,
 c     &           " rms",rms
               endif
@@ -280,7 +280,7 @@ c     &     " rmscutfrag",rmscutfrag(1,j,i)
 c              print *,"jcon,i,j,ishif",jcon,i,j,-ishif," rms",rms
               if (lprn) write (iout,*) "rms",rmsfrag(j,i) 
               if (rms.gt.rmscutfrag(1,j,i)) then
-                rms=rmscalc_frag(ishif,i,j,jcon,lprn)
+                rms=rmscalc_frag(ishif,i,j,jcon,ipermmin,lprn)
 c                print *,"jcon,i,j,ishif",jcon,i,j,ishif," rms",rms
               endif
               if (lprn) write (iout,*) "rms",rms