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wham & cluster PBC
[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
8a85b8c
..
83c63ab
100644
(file)
--- a/
source/wham/src-HCD/readpdb.F
+++ b/
source/wham/src-HCD/readpdb.F
@@
-27,9
+27,10
@@
C geometry.
ibeg=1
ishift1=0
sccalc=.false.
ibeg=1
ishift1=0
sccalc=.false.
+ ires=0
do
read (ipdbin,'(a80)',end=10) card
do
read (ipdbin,'(a80)',end=10) card
-! write (iout,'(a)') card
+c write (iout,'(a)') card
if (card(:5).eq.'HELIX') then
nhfrag=nhfrag+1
lsecondary=.true.
if (card(:5).eq.'HELIX') then
nhfrag=nhfrag+1
lsecondary=.true.
@@
-58,7
+59,7
@@
C geometry.
iterter(ires_old)=1
ishift1=ishift1+1
ibeg=2
iterter(ires_old)=1
ishift1=ishift1+1
ibeg=2
-! write (iout,*) "Chain ended",ires,ishift,ires_old
+ write (iout,*) "Chain ended",ires,ishift,ires_old
if (unres_pdb) then
do j=1,3
dc(j,ires)=sccor(j,iii)
if (unres_pdb) then
do j=1,3
dc(j,ires)=sccor(j,iii)
@@
-119,7
+120,7
@@
c write (iout,*) "BEG ires",ires
! Start a new chain
ishift=-ires_old+ires-1 !!!!!
ishift1=ishift1-1 !!!!!
! Start a new chain
ishift=-ires_old+ires-1 !!!!!
ishift1=ishift1-1 !!!!!
-! write (iout,*) "New chain started",ires,ishift,ishift1,"!"
+ write (iout,*) "New chain started",ires,ishift,ishift1,"!"
ires=ires-ishift+ishift1
ires_old=ires
ibeg=0
ires=ires-ishift+ishift1
ires_old=ires
ibeg=0