update

[unres.git] / source / wham / src-M / rmscalc.f

diff --git a/source/wham/src-M/rmscalc.f b/source/wham/src-M/rmscalc.f
index 826167f..6b03ac5 100644 (file)
--- a/source/wham/src-M/rmscalc.f
+++ b/source/wham/src-M/rmscalc.f
@@ -155,20 +155,28 @@ c-------------------------------------------------------------------------
       rminrms=10.0d10
       rmsminsing=10d10
       nperm=1
+C      write (iout,*) "tu2", nres,nsup
+      noverlap=nres
+      if (nres.gt.nsup+nnt-1) noverlap=nsup+nnt-1
+c      write (iout,*) "tu3,",noverlap
       do i=1,symetr
        nperm=nperm*i
       enddo
       do kkk=1,nperm
+       write (iout,*) "kkk",kkk
        nnsup=0
-       do i=1,nres
-        if (itype(i).ne.21) then
+       do i=1,noverlap
+        if (itype(i).ne.ntyp1) then
           nnsup=nnsup+1
           do j=1,3
             cc(j,nnsup)=c(j,i)
             ccref(j,nnsup)=cref(j,i,kkk)
           enddo
+              write (iout,'(2i5,3f10.5,5x,3f10.5)')
+     &        i,nnsup,(cc(j,nnsup),j=1,3),(ccref(j,nnsup),j=1,3)
         endif
        enddo
+
        call fitsq(rms,cc(1,1),ccref(1,1),nnsup,przes,obrot,non_conv)
        if (non_conv) then
         print *,'Error: FITSQ non-convergent, jcon',jcon,i