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tsoc
openmm
Commits
b1a8d792
Unverified
Commit
b1a8d792
authored
Feb 27, 2020
by
Andy Simmonett
Browse files
Rebase code and update BAOAB naming
parent
dc5a043c
Changes
2
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2 changed files
with
3 additions
and
1 deletion
+3
-1
plugins/drude/tests/TestDrudeSCFIntegrator.h
plugins/drude/tests/TestDrudeSCFIntegrator.h
+2
-0
tests/TestLangevinMiddleIntegrator.h
tests/TestLangevinMiddleIntegrator.h
+1
-1
No files found.
plugins/drude/tests/TestDrudeSCFIntegrator.h
View file @
b1a8d792
...
@@ -127,6 +127,8 @@ void testWater() {
...
@@ -127,6 +127,8 @@ void testWater() {
for
(
int
j
=
1
;
j
<
(
int
)
force
.
size
();
j
+=
5
)
for
(
int
j
=
1
;
j
<
(
int
)
force
.
size
();
j
+=
5
)
norm
+=
sqrt
(
force
[
j
].
dot
(
force
[
j
]));
norm
+=
sqrt
(
force
[
j
].
dot
(
force
[
j
]));
norm
=
(
norm
/
numMolecules
);
norm
=
(
norm
/
numMolecules
);
// Just to see what's going on with Travis. Remove later!
if
(
norm
<
maxNorm
)
{
printf
(
"norm: %8.2f, allowed %6.2f
\n
"
,
norm
,
maxNorm
);
}
ASSERT
(
norm
<
maxNorm
);
ASSERT
(
norm
<
maxNorm
);
}
}
}
}
...
...
tests/TestLangevinMiddleIntegrator.h
View file @
b1a8d792
...
@@ -278,7 +278,7 @@ void testInitialTemperature() {
...
@@ -278,7 +278,7 @@ void testInitialTemperature() {
positions
[
i
][
2
]
=
genrand_real2
(
sfmt
);
positions
[
i
][
2
]
=
genrand_real2
(
sfmt
);
}
}
BAOAB
LangevinIntegrator
integrator
(
300
,
25
,
0.001
);
Langevin
Middle
Integrator
integrator
(
300
,
25
,
0.001
);
Context
context
(
system
,
integrator
,
platform
);
Context
context
(
system
,
integrator
,
platform
);
context
.
setPositions
(
positions
);
context
.
setPositions
(
positions
);
context
.
setVelocitiesToTemperature
(
targetTemperature
);
context
.
setVelocitiesToTemperature
(
targetTemperature
);
...
...
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