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tsoc
openmm
Commits
44dca26d
Unverified
Commit
44dca26d
authored
Dec 20, 2019
by
Andy Simmonett
Browse files
Clean up Drude NHC test
parent
520f7c8d
Changes
1
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1 changed file
with
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27 deletions
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-27
plugins/drude/tests/TestDrudeNoseHoover.h
plugins/drude/tests/TestDrudeNoseHoover.h
+0
-27
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plugins/drude/tests/TestDrudeNoseHoover.h
View file @
44dca26d
...
@@ -49,7 +49,6 @@
...
@@ -49,7 +49,6 @@
#include <vector>
#include <vector>
#include <algorithm>
#include <algorithm>
#include <numeric>
#include <numeric>
#include <unistd.h>
using
namespace
OpenMM
;
using
namespace
OpenMM
;
using
namespace
std
;
using
namespace
std
;
...
@@ -174,19 +173,6 @@ void testWaterBox(Platform& platform) {
...
@@ -174,19 +173,6 @@ void testWaterBox(Platform& platform) {
double
heatBathEnergy
=
integ
.
computeHeatBathEnergy
();
double
heatBathEnergy
=
integ
.
computeHeatBathEnergy
();
double
conserved
=
PE
+
fullKE
+
heatBathEnergy
;
double
conserved
=
PE
+
fullKE
+
heatBathEnergy
;
meanConserved
=
(
i
*
meanConserved
+
conserved
)
/
(
i
+
1
);
meanConserved
=
(
i
*
meanConserved
+
conserved
)
/
(
i
+
1
);
#define DEBUG 0
#if DEBUG
if
(
i
%
10
==
0
)
std
::
cout
<<
std
::
setw
(
6
)
<<
i
<<
std
::
setprecision
(
8
)
<<
std
::
setw
(
16
)
<<
KE
<<
std
::
setprecision
(
8
)
<<
std
::
setw
(
16
)
<<
drudeKE
<<
std
::
setprecision
(
8
)
<<
std
::
setw
(
16
)
<<
meanTemp
<<
std
::
setprecision
(
8
)
<<
std
::
setw
(
16
)
<<
meanDrudeTemp
<<
std
::
setprecision
(
8
)
<<
std
::
setw
(
16
)
<<
heatBathEnergy
<<
std
::
setprecision
(
8
)
<<
std
::
setw
(
16
)
<<
fullKE
<<
std
::
setprecision
(
8
)
<<
std
::
setw
(
16
)
<<
conserved
<<
std
::
endl
;
#endif
totalKE
+=
KE
;
totalKE
+=
KE
;
ASSERT
(
fabs
(
meanConserved
-
conserved
)
<
0.6
);
ASSERT
(
fabs
(
meanConserved
-
conserved
)
<
0.6
);
}
}
...
@@ -268,19 +254,6 @@ double testWaterBoxWithHardWallConstraint(Platform& platform, double hardWallCon
...
@@ -268,19 +254,6 @@ double testWaterBoxWithHardWallConstraint(Platform& platform, double hardWallCon
auto
dR
=
positions
[
5
*
mol
+
1
]
-
positions
[
5
*
mol
];
auto
dR
=
positions
[
5
*
mol
+
1
]
-
positions
[
5
*
mol
];
maxR
=
std
::
max
(
maxR
,
std
::
sqrt
(
dR
.
dot
(
dR
)));
maxR
=
std
::
max
(
maxR
,
std
::
sqrt
(
dR
.
dot
(
dR
)));
}
}
#if DEBUG
if
(
i
%
1
==
0
)
std
::
cout
<<
std
::
setw
(
6
)
<<
i
<<
std
::
setprecision
(
8
)
<<
std
::
setw
(
16
)
<<
KE
<<
std
::
setprecision
(
8
)
<<
std
::
setw
(
16
)
<<
drudeKE
<<
std
::
setprecision
(
8
)
<<
std
::
setw
(
16
)
<<
meanTemp
<<
std
::
setprecision
(
8
)
<<
std
::
setw
(
16
)
<<
meanDrudeTemp
<<
std
::
setprecision
(
8
)
<<
std
::
setw
(
16
)
<<
heatBathEnergy
<<
std
::
setprecision
(
8
)
<<
std
::
setw
(
16
)
<<
fullKE
<<
std
::
setprecision
(
8
)
<<
std
::
setw
(
16
)
<<
conserved
<<
std
::
setprecision
(
8
)
<<
std
::
setw
(
16
)
<<
maxR
<<
std
::
endl
;
#endif
totalKE
+=
KE
;
totalKE
+=
KE
;
}
}
totalKE
/=
numSteps
;
totalKE
/=
numSteps
;
...
...
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