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tsoc
openmm
Commits
07f6ba41
Commit
07f6ba41
authored
Jan 26, 2016
by
Saurabh Belsare
Browse files
Reference Debugging complete
parent
72cec7eb
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plugins/amoeba/platforms/reference/src/SimTKReference/AmoebaReferenceMultipoleForce.cpp
...ence/src/SimTKReference/AmoebaReferenceMultipoleForce.cpp
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plugins/amoeba/platforms/reference/src/SimTKReference/AmoebaReferenceMultipoleForce.cpp
View file @
07f6ba41
...
...
@@ -1838,19 +1838,11 @@ void AmoebaReferenceMultipoleForce::calculateLabFramePermanentDipoles(const vect
setup
(
particlePositions
,
charges
,
dipoles
,
quadrupoles
,
tholes
,
dampingFactors
,
polarity
,
axisTypes
,
multipoleAtomZs
,
multipoleAtomXs
,
multipoleAtomYs
,
multipoleAtomCovalentInfo
,
particleData
);
cout << "This is a dipole test uniqueString number of particles" << _numParticles << endl;
cout << "This is a dipole test uniqueString size of Particle Data" << particleData.size() << endl;
outputRotatedPermanentDipoles
.
resize
(
_numParticles
);
for
(
int
i
=
0
;
i
<
_numParticles
;
i
++
)
{
cout << "This is a dipole test uniqueString dipole moment i = " << i << " in x beforeAssign = " << particleData[i].dipole[0] << endl;
outputRotatedPermanentDipoles
[
i
]
=
particleData
[
i
].
dipole
;
// _labFramePermanentDipole[i] = particleData[i].dipole;
cout << "This is a dipole test uniqueString dipole moment i = " << i << " in x = " << particleData[i].dipole[0] << endl;
cout << "This is a dipole test uniqueString dipole moment i = " << i << " in y = " << particleData[i].dipole[1] << endl;
cout << "This is a dipole test uniqueString dipole moment i = " << i << " in z = " << particleData[i].dipole[2] << endl;
}
// outputRotatedPermanentDipoles = _labFramePermanentDipole;
}
void
AmoebaReferenceMultipoleForce
::
calculateAmoebaSystemMultipoleMoments
(
const
vector
<
RealOpenMM
>&
masses
,
...
...
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