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tsoc
openmm
Commits
551c5b03
Commit
551c5b03
authored
Feb 21, 2017
by
Andy Simmonett
Browse files
Small fixes to LJPME testing.
parent
1945dd6c
Changes
1
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tests/TestDispersionPME.h
tests/TestDispersionPME.h
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tests/TestDispersionPME.h
View file @
551c5b03
...
@@ -28,6 +28,10 @@
...
@@ -28,6 +28,10 @@
* OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE *
* OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE *
* USE OR OTHER DEALINGS IN THE SOFTWARE. *
* USE OR OTHER DEALINGS IN THE SOFTWARE. *
* -------------------------------------------------------------------------- */
* -------------------------------------------------------------------------- */
#ifdef _MSC_VER
// Prevent Windows from defining macros that interfere with other code.
#define NOMINMAX
#endif
#include "openmm/internal/AssertionUtilities.h"
#include "openmm/internal/AssertionUtilities.h"
#include "openmm/Context.h"
#include "openmm/Context.h"
...
@@ -1208,7 +1212,10 @@ void testDMFDpmeEnergiesForcesWithExclusions() {
...
@@ -1208,7 +1212,10 @@ void testDMFDpmeEnergiesForcesWithExclusions() {
ASSERT_EQUAL_TOL
(
refenergy
,
energy
,
1E-4
);
ASSERT_EQUAL_TOL
(
refenergy
,
energy
,
1E-4
);
for
(
int
n
=
0
;
n
<
numAtoms
;
++
n
)
for
(
int
n
=
0
;
n
<
numAtoms
;
++
n
)
ASSERT_EQUAL_VEC
(
refforces
[
n
],
forces
[
n
],
5E-4
);
// The forces on atom 3 are much smaller in magnitude to the others,
// which causes problems for testing in single precision
if
(
n
!=
3
)
ASSERT_EQUAL_VEC
(
refforces
[
n
],
forces
[
n
],
5E-4
);
}
}
...
...
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