| 45 |
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#include "applications/staticProps/GofXyz.hpp" |
| 46 |
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#include "utils/simError.h" |
| 47 |
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#include "primitives/Molecule.hpp" |
| 48 |
+ |
#include "types/MultipoleAdapter.hpp" |
| 49 |
+ |
|
| 50 |
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namespace OpenMD { |
| 51 |
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|
| 52 |
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GofXyz::GofXyz(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2, const std::string& sele3, RealType len, int nrbins) |
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sd1 != NULL || sd3 != NULL; |
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sd1 = seleMan1_.nextSelected(i), sd3 = seleMan3_.nextSelected(j)) { |
| 108 |
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|
| 109 |
< |
Vector3d r3 =sd3->getPos(); |
| 109 |
> |
Vector3d r3 = sd3->getPos(); |
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Vector3d r1 = sd1->getPos(); |
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Vector3d v1 = r3 - r1; |
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if (usePeriodicBoundaryConditions_) |
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|
info_->getSnapshotManager()->getCurrentSnapshot()->wrapVector(v1); |
| 114 |
< |
Vector3d zaxis = sd1->getElectroFrame().getColumn(2); |
| 114 |
> |
|
| 115 |
> |
AtomType* atype1 = static_cast<Atom*>(sd1)->getAtomType(); |
| 116 |
> |
MultipoleAdapter ma1 = MultipoleAdapter(atype1); |
| 117 |
> |
|
| 118 |
> |
Vector3d zaxis; |
| 119 |
> |
if (ma1.isDipole()) |
| 120 |
> |
zaxis = sd1->getDipole(); |
| 121 |
> |
else |
| 122 |
> |
zaxis = sd1->getA().transpose() * V3Z; |
| 123 |
> |
|
| 124 |
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Vector3d xaxis = cross(v1, zaxis); |
| 125 |
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Vector3d yaxis = cross(zaxis, xaxis); |
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