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tsoc
openmm
Commits
bf0fa20f
Commit
bf0fa20f
authored
Jan 16, 2016
by
Saurabh Belsare
Browse files
getLabFramePermanentDipoles should be completely implemented on the reference platform
parent
454eda76
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1
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7 deletions
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-7
plugins/amoeba/platforms/reference/src/AmoebaReferenceKernels.cpp
...amoeba/platforms/reference/src/AmoebaReferenceKernels.cpp
+6
-7
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plugins/amoeba/platforms/reference/src/AmoebaReferenceKernels.cpp
View file @
bf0fa20f
...
...
@@ -719,14 +719,13 @@ void ReferenceCalcAmoebaMultipoleForceKernel::getLabFramePermanentDipoles(Contex
AmoebaReferenceMultipoleForce
*
amoebaReferenceMultipoleForce
=
setupAmoebaReferenceMultipoleForce
(
context
);
vector
<
RealVec
>&
posData
=
extractPositions
(
context
);
// Retrieve the
induced dipoles
.
// Retrieve the
permanent dipoles in the lab frame
.
// vector<RealVec> inducedDipoles;
// amoebaReferenceMultipoleForce->calculateInducedDipoles(posData, charges, dipoles, quadrupoles, tholes,
// dampingFactors, polarity, axisTypes, multipoleAtomZs, multipoleAtomXs, multipoleAtomYs, multipoleAtomCovalentInfo, inducedDipoles);
// for (int i = 0; i < numParticles; i++)
// outputDipoles[i] = inducedDipoles[i];
// delete amoebaReferenceMultipoleForce;
vector
<
RealVec
>
labFramePermanentDipoles
;
amoebaReferenceMultipoleForce
->
applyRotationMatrix
(
particleData
,
multipoleAtomsXs
,
multipoleAtomsYs
,
multipoleAtomsZs
,
axisTypes
);
for
(
int
i
=
0
;
i
<
numParticles
;
i
++
)
outputDipoles
[
i
]
=
labFramePermanentDipoles
[
i
];
delete
amoebaReferenceMultipoleForce
;
}
...
...
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