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*/ |
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#include "primitives/DirectionalAtom.hpp" |
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+ |
#include "types/DirectionalAdapter.hpp" |
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+ |
#include "types/MultipoleAdapter.hpp" |
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#include "utils/simError.h" |
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namespace OpenMD { |
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|
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< |
DirectionalAtom::DirectionalAtom(DirectionalAtomType* dAtomType) |
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< |
: Atom(dAtomType){ |
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> |
DirectionalAtom::DirectionalAtom(AtomType* dAtomType) |
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> |
: Atom(dAtomType) { |
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objType_= otDAtom; |
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< |
if (dAtomType->isMultipole()) { |
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< |
electroBodyFrame_ = dAtomType->getElectroBodyFrame(); |
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> |
|
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> |
DirectionalAdapter da = DirectionalAdapter(dAtomType); |
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> |
I_ = da.getI(); |
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> |
|
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> |
MultipoleAdapter ma = MultipoleAdapter(dAtomType); |
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> |
if (ma.isDipole()) { |
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> |
dipole_ = ma.getDipole(); |
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} |
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< |
|
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> |
if (ma.isQuadrupole()) { |
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> |
quadrupole_ = ma.getQuadrupole(); |
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> |
} |
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> |
|
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// Check if one of the diagonal inertia tensor of this directional |
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// atom is zero: |
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int nLinearAxis = 0; |
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} |
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|
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Mat3x3d DirectionalAtom::getI() { |
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< |
return static_cast<DirectionalAtomType*>(getAtomType())->getI(); |
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> |
return I_; |
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} |
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|
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void DirectionalAtom::setPrevA(const RotMat3x3d& a) { |
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((snapshotMan_->getPrevSnapshot())->*storage_).aMat[localIndex_] = a; |
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+ |
|
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if (atomType_->isMultipole()) { |
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< |
((snapshotMan_->getPrevSnapshot())->*storage_).electroFrame[localIndex_] = a.transpose() * electroBodyFrame_; |
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> |
RotMat3x3d atrans = a.transpose(); |
| 95 |
> |
|
| 96 |
> |
if (atomType_->isDipole()) { |
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> |
((snapshotMan_->getPrevSnapshot())->*storage_).dipole[localIndex_] = atrans * dipole_; |
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> |
} |
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> |
|
| 100 |
> |
if (atomType_->isQuadrupole()) { |
| 101 |
> |
((snapshotMan_->getPrevSnapshot())->*storage_).quadrupole[localIndex_] = atrans * quadrupole_ * a; |
| 102 |
> |
} |
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} |
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} |
| 105 |
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|
| 106 |
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|
| 107 |
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void DirectionalAtom::setA(const RotMat3x3d& a) { |
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((snapshotMan_->getCurrentSnapshot())->*storage_).aMat[localIndex_] = a; |
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< |
|
| 109 |
> |
|
| 110 |
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if (atomType_->isMultipole()) { |
| 111 |
< |
((snapshotMan_->getCurrentSnapshot())->*storage_).electroFrame[localIndex_] = a.transpose() * electroBodyFrame_; |
| 111 |
> |
RotMat3x3d atrans = a.transpose(); |
| 112 |
> |
|
| 113 |
> |
if (atomType_->isDipole()) { |
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> |
((snapshotMan_->getCurrentSnapshot())->*storage_).dipole[localIndex_] = atrans * dipole_; |
| 115 |
> |
} |
| 116 |
> |
|
| 117 |
> |
if (atomType_->isQuadrupole()) { |
| 118 |
> |
((snapshotMan_->getCurrentSnapshot())->*storage_).quadrupole[localIndex_] = atrans * quadrupole_ * a; |
| 119 |
> |
} |
| 120 |
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} |
| 121 |
+ |
|
| 122 |
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} |
| 123 |
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|
| 124 |
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void DirectionalAtom::setA(const RotMat3x3d& a, int snapshotNo) { |
| 125 |
|
((snapshotMan_->getSnapshot(snapshotNo))->*storage_).aMat[localIndex_] = a; |
| 126 |
< |
|
| 126 |
> |
|
| 127 |
|
if (atomType_->isMultipole()) { |
| 128 |
< |
((snapshotMan_->getSnapshot(snapshotNo))->*storage_).electroFrame[localIndex_] = a.transpose() * electroBodyFrame_; |
| 128 |
> |
RotMat3x3d atrans = a.transpose(); |
| 129 |
> |
|
| 130 |
> |
if (atomType_->isDipole()) { |
| 131 |
> |
((snapshotMan_->getSnapshot(snapshotNo))->*storage_).dipole[localIndex_] = atrans * dipole_; |
| 132 |
> |
} |
| 133 |
> |
|
| 134 |
> |
if (atomType_->isQuadrupole()) { |
| 135 |
> |
((snapshotMan_->getSnapshot(snapshotNo))->*storage_).quadrupole[localIndex_] = atrans * quadrupole_ * a; |
| 136 |
> |
} |
| 137 |
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} |
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+ |
|
| 139 |
|
} |
| 140 |
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|
| 141 |
|
void DirectionalAtom::rotateBy(const RotMat3x3d& m) { |
| 147 |
|
Vector3d force; |
| 148 |
|
Vector3d torque; |
| 149 |
|
Vector3d myEuler; |
| 150 |
< |
RealType phi, theta, psi; |
| 150 |
> |
RealType phi, theta; |
| 151 |
> |
// RealType psi; |
| 152 |
|
RealType cphi, sphi, ctheta, stheta; |
| 153 |
|
Vector3d ephi; |
| 154 |
|
Vector3d etheta; |
| 160 |
|
|
| 161 |
|
phi = myEuler[0]; |
| 162 |
|
theta = myEuler[1]; |
| 163 |
< |
psi = myEuler[2]; |
| 163 |
> |
// psi = myEuler[2]; |
| 164 |
|
|
| 165 |
|
cphi = cos(phi); |
| 166 |
|
sphi = sin(phi); |
