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#include <algorithm> |
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#include <fstream> |
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#include "applications/staticProps/GofAngle2.hpp" |
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+ |
#include "primitives/Atom.hpp" |
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+ |
#include "types/MultipoleAdapter.hpp" |
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#include "utils/simError.h" |
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|
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namespace OpenMD { |
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Vector3d r12 = pos1 - pos2; |
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if (usePeriodicBoundaryConditions_) |
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currentSnapshot_->wrapVector(r12); |
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< |
Vector3d dipole1 = sd1->getElectroFrame().getColumn(2); |
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< |
Vector3d dipole2 = sd2->getElectroFrame().getColumn(2); |
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> |
|
| 102 |
> |
AtomType* atype1 = static_cast<Atom*>(sd1)->getAtomType(); |
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> |
AtomType* atype2 = static_cast<Atom*>(sd2)->getAtomType(); |
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> |
MultipoleAdapter ma1 = MultipoleAdapter(atype1); |
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> |
MultipoleAdapter ma2 = MultipoleAdapter(atype2); |
| 106 |
> |
|
| 107 |
> |
Vector3d dipole1, dipole2; |
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> |
if (ma1.isDipole()) |
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> |
dipole1 = sd1->getDipole(); |
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> |
else |
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> |
dipole1 = sd1->getA().transpose() * V3Z; |
| 112 |
> |
|
| 113 |
> |
if (ma2.isDipole()) |
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> |
dipole2 = sd2->getDipole(); |
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> |
else |
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> |
dipole2 = sd2->getA().transpose() * V3Z; |
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|
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r12.normalize(); |
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dipole1.normalize(); |
