biod.pnpi.spb.ru
/
alexxy
/
gromacs.git
/ commitdiff
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
| commitdiff |
tree
raw
|
patch
| inline |
side by side
(parent:
d13fc48
)
Fixes #1238 g_hydorder does not call set_pbc.
author
David van der Spoel
<spoel@xray.bmc.uu.se>
Thu, 2 May 2013 06:30:23 +0000
(08:30 +0200)
committer
David van der Spoel
<spoel@xray.bmc.uu.se>
Thu, 2 May 2013 06:30:23 +0000
(08:30 +0200)
Now it does.
Change-Id: I1085ca9ad8e8ece1803feee605d39932483a77f9
src/tools/gmx_hydorder.c
patch
|
blob
|
history
diff --git
a/src/tools/gmx_hydorder.c
b/src/tools/gmx_hydorder.c
index c614bc6c952b28b1745d2d91bdf600908671117b..a2b2d530afeae0c1d411f8085917f47b9f71a9a0 100644
(file)
--- a/
src/tools/gmx_hydorder.c
+++ b/
src/tools/gmx_hydorder.c
@@
-135,6
+135,7
@@
static void find_tetra_order_grid(t_topology top, int ePBC,
snew(skmol, maxidx);
/* Must init pbc every step because of pressure coupling */
+ set_pbc(&pbc,ePBC,box);
gpbc = gmx_rmpbc_init(&top.idef, ePBC, natoms, box);
gmx_rmpbc(gpbc, natoms, box, x);