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Fixed the addition of dummy chain ends to structures read from UNRES PDB files
[unres.git]
/
source
/
wham
/
src
/
enecalc1.F
diff --git
a/source/wham/src/enecalc1.F
b/source/wham/src/enecalc1.F
index
459f395
..
857aec0
100644
(file)
--- a/
source/wham/src/enecalc1.F
+++ b/
source/wham/src/enecalc1.F
@@
-212,7
+212,6
@@
c call pdbout(ii+1,beta_h(ib,ipar),efree,energia(0),0.0d0,rmsdev)
do k=1,21
enetb(k,iii+1,iparm)=energia(k)
enddo
do k=1,21
enetb(k,iii+1,iparm)=energia(k)
enddo
-#define DEBUG
#ifdef DEBUG
write (iout,'(2i5,f10.1,3e15.5)') i,iii,
& 1.0d0/(beta_h(ib,ipar)*1.987D-3),energia(0),eini,efree
#ifdef DEBUG
write (iout,'(2i5,f10.1,3e15.5)') i,iii,
& 1.0d0/(beta_h(ib,ipar)*1.987D-3),energia(0),eini,efree
@@
-236,7
+235,6
@@
c call pdbout(ii+1,beta_h(ib,ipar),efree,energia(0),0.0d0,rmsdev)
call pdbout(ii+1,beta_h(ib,ipar),efree,energia(0),0.0d0,rmsdev)
close(ipdb)
#endif
call pdbout(ii+1,beta_h(ib,ipar),efree,energia(0),0.0d0,rmsdev)
close(ipdb)
#endif
-#undef DEBUG
endif
enddo ! iparm
endif
enddo ! iparm