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ctest src_MD-M corrections
[unres.git]
/
source
/
unres
/
src_MD-M
/
thread.F
diff --git
a/source/unres/src_MD-M/thread.F
b/source/unres/src_MD-M/thread.F
index
9f169a0
..
f713744
100644
(file)
--- a/
source/unres/src_MD-M/thread.F
+++ b/
source/unres/src_MD-M/thread.F
@@
-146,14
+146,14
@@
cd call fitsq(rms,c(1,nnt),cref(1,nnt),nct-nnt+1,przes,obr,
cd non_conv)
cd write (iout,'(a,f10.5)')
cd & 'Initial RMS deviation from reference structure:',rms
cd non_conv)
cd write (iout,'(a,f10.5)')
cd & 'Initial RMS deviation from reference structure:',rms
- if (itype(nres).eq.21) then
+ if (itype(nres).eq.ntyp1) then
do j=1,3
dcj=c(j,nres-2)-c(j,nres-3)
c(j,nres)=c(j,nres-1)+dcj
c(j,2*nres)=c(j,nres)
enddo
endif
do j=1,3
dcj=c(j,nres-2)-c(j,nres-3)
c(j,nres)=c(j,nres-1)+dcj
c(j,2*nres)=c(j,nres)
enddo
endif
- if (itype(1).eq.21) then
+ if (itype(1).eq.ntyp1) then
do j=1,3
dcj=c(j,4)-c(j,3)
c(j,1)=c(j,2)-dcj
do j=1,3
dcj=c(j,4)-c(j,3)
c(j,1)=c(j,2)-dcj