biod.pnpi.spb.ru
/
alexxy
/
gromacs.git
/ blobdiff
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
raw
| inline |
side by side
Hold unique_ptr for interaction_const in forcerec
[alexxy/gromacs.git]
/
src
/
gromacs
/
gmxlib
/
nonbonded
/
nb_free_energy.cpp
diff --git
a/src/gromacs/gmxlib/nonbonded/nb_free_energy.cpp
b/src/gromacs/gmxlib/nonbonded/nb_free_energy.cpp
index 290c7345dc17dc0818945215b840c12a3d30fae8..f194c51d572758f0bc910f4a51093169036cb62b 100644
(file)
--- a/
src/gromacs/gmxlib/nonbonded/nb_free_energy.cpp
+++ b/
src/gromacs/gmxlib/nonbonded/nb_free_energy.cpp
@@
-224,7
+224,7
@@
static void nb_free_energy_kernel(const t_nblist* gmx_restrict nlist,
constexpr real six = 6.0;
/* Extract pointer to non-bonded interaction constants */
- const interaction_const_t* ic = fr->ic;
+ const interaction_const_t* ic = fr->ic
.get()
;
// Extract pair list data
const int nri = nlist->nri;