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tsoc
openmm
Commits
285a4d88
"platforms/vscode:/vscode.git/clone" did not exist on "74ef687d1855f7d9ea7e987d4fafde0199804b55"
Commit
285a4d88
authored
Feb 11, 2012
by
Peter Eastman
Browse files
LocalEnergyMinimizer does not move massless particles
parent
c3ca5fc0
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openmmapi/src/LocalEnergyMinimizer.cpp
openmmapi/src/LocalEnergyMinimizer.cpp
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openmmapi/src/LocalEnergyMinimizer.cpp
View file @
285a4d88
...
@@ -63,7 +63,7 @@ static lbfgsfloatval_t evaluate(void *instance, const lbfgsfloatval_t *x, lbfgsf
...
@@ -63,7 +63,7 @@ static lbfgsfloatval_t evaluate(void *instance, const lbfgsfloatval_t *x, lbfgsf
State
state
=
context
.
getState
(
State
::
Forces
|
State
::
Energy
);
State
state
=
context
.
getState
(
State
::
Forces
|
State
::
Energy
);
const
vector
<
Vec3
>&
forces
=
state
.
getForces
();
const
vector
<
Vec3
>&
forces
=
state
.
getForces
();
for
(
int
i
=
0
;
i
<
numParticles
;
i
++
)
{
for
(
int
i
=
0
;
i
<
numParticles
;
i
++
)
{
if
(
system
.
isVirtualSite
(
i
)
)
{
if
(
system
.
getParticleMass
(
i
)
==
0
)
{
g
[
3
*
i
]
=
0.0
;
g
[
3
*
i
]
=
0.0
;
g
[
3
*
i
+
1
]
=
0.0
;
g
[
3
*
i
+
1
]
=
0.0
;
g
[
3
*
i
+
2
]
=
0.0
;
g
[
3
*
i
+
2
]
=
0.0
;
...
...
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