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wham is prining energies; all "good" changes seems to be revoked improve in rmsd...
[unres.git]
/
source
/
wham
/
src-M
/
read_ref_str.F
diff --git
a/source/wham/src-M/read_ref_str.F
b/source/wham/src-M/read_ref_str.F
index
2245a59
..
6473d95
100644
(file)
--- a/
source/wham/src-M/read_ref_str.F
+++ b/
source/wham/src-M/read_ref_str.F
@@
-29,10
+29,13
@@
C
logical seq_comp
integer i,j,k,nres_pdb,iaux
double precision ddsc,dist
logical seq_comp
integer i,j,k,nres_pdb,iaux
double precision ddsc,dist
+ integer nnt_old,nct_old
integer ilen,kkk
external ilen
C
nres0=nres
integer ilen,kkk
external ilen
C
nres0=nres
+ nnt_old=nnt
+ nct_old=nct
write (iout,*) "pdbref",pdbref
if (pdbref) then
read(inp,'(a)') pdbfile
write (iout,*) "pdbref",pdbref
if (pdbref) then
read(inp,'(a)') pdbfile
@@
-164,5
+167,8
@@
c print *,"Calling elecont"
& 'Number of residues to be superposed:',nsup,
& ' (from residue',nstart_sup,' to residue',
& nend_sup,').'
& 'Number of residues to be superposed:',nsup,
& ' (from residue',nstart_sup,' to residue',
& nend_sup,').'
+ nres=nres0
+ nnt=nnt_old
+ nct=nct_old
return
end
return
end