projects
/
unres.git
/ blobdiff
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
raw
|
inline
| side by side
Fixed the addition of dummy chain ends to structures read from UNRES PDB files
[unres.git]
/
source
/
unres
/
src_MD
/
bond_move.f
diff --git
a/source/unres/src_MD/bond_move.f
b/source/unres/src_MD/bond_move.f
index
4c0761a
..
4843f60
100644
(file)
--- a/
source/unres/src_MD/bond_move.f
+++ b/
source/unres/src_MD/bond_move.f
@@
-8,10
+8,9
@@
C Move NBOND fragment starting from the CA(nstart) by angle PSI.
include 'COMMON.GEO'
include 'COMMON.CHAIN'
include 'COMMON.VAR'
include 'COMMON.GEO'
include 'COMMON.CHAIN'
include 'COMMON.VAR'
- include 'COMMON.REFSYS'
include 'COMMON.IOUNITS'
include 'COMMON.MCM'
include 'COMMON.IOUNITS'
include 'COMMON.MCM'
- dimension x(3),e(3,3),rot(3,3),trans(3,3)
+ dimension x(3),e(3,3),e1(3),e2(3),e3(3),rot(3,3),trans(3,3)
error=.false.
nend=nstart+nbond
if (print_mc.gt.2) then
error=.false.
nend=nstart+nbond
if (print_mc.gt.2) then
@@
-32,7
+31,7
@@
C Generate the reference system.
i2=nend
i3=nstart
i4=nstart+1
i2=nend
i3=nstart
i4=nstart+1
- call refsys(error)
+ call refsys(i2,i3,i4,e1,e2,e3,error)
C Return, if couldn't define the reference system.
if (error) return
C Compute the transformation matrix.
C Return, if couldn't define the reference system.
if (error) return
C Compute the transformation matrix.