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Adam's corrections
[unres.git]
/
source
/
wham
/
src-HCD
/
readpdb.F
diff --git
a/source/wham/src-HCD/readpdb.F
b/source/wham/src-HCD/readpdb.F
index
5993291
..
855d754
100644
(file)
--- a/
source/wham/src-HCD/readpdb.F
+++ b/
source/wham/src-HCD/readpdb.F
@@
-23,6
+23,7
@@
C geometry.
logical lsecondary
integer iterter(maxres)
double precision efree_temp
logical lsecondary
integer iterter(maxres)
double precision efree_temp
+ iii=0
ibeg=1
ishift1=0
do
ibeg=1
ishift1=0
do
@@
-53,6
+54,7
@@
C geometry.
itype(ires_old-1)=ntyp1
iterter(ires_old-1)=1
itype(ires_old)=ntyp1
itype(ires_old-1)=ntyp1
iterter(ires_old-1)=1
itype(ires_old)=ntyp1
+ iterter(ires_old)=1
ishift1=ishift1+1
ibeg=2
! write (iout,*) "Chain ended",ires,ishift,ires_old
ishift1=ishift1+1
ibeg=2
! write (iout,*) "Chain ended",ires,ishift,ires_old
@@
-63,7
+65,7
@@
C geometry.
else
call sccenter(ires,iii,sccor)
endif
else
call sccenter(ires,iii,sccor)
endif
-c iii=0
+ iii=0
endif
! Read free energy
if (index(card,"FREE ENERGY").gt.0) read(card(35:),*) efree_temp
endif
! Read free energy
if (index(card,"FREE ENERGY").gt.0) read(card(35:),*) efree_temp