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Adam's wham 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
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
do i=1,symetr
nperm=nperm*i
enddo
do kkk=1,nperm
+ write (iout,*) "kkk",kkk
nnsup=0
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
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
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
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