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#include "utils/simError.h" |
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namespace oopse { |
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< |
DipoleCorrFunc::DipoleCorrFunc(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2) |
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> |
DipoleCorrFunc::DipoleCorrFunc(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2) |
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: ParticleTimeCorrFunc(info, filename, sele1, sele2, DataStorage::dslElectroFrame){ |
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< |
setCorrFuncType("Dipole Correlation Function"); |
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< |
setOutputName(getPrefix(dumpFilename_) + ".dcorr"); |
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> |
setCorrFuncType("Dipole Correlation Function"); |
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> |
setOutputName(getPrefix(dumpFilename_) + ".dcorr"); |
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|
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< |
} |
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> |
} |
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|
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< |
double DipoleCorrFunc::calcCorrVal(int frame1, int frame2, StuntDouble* sd1, StuntDouble* sd2) { |
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> |
double DipoleCorrFunc::calcCorrVal(int frame1, int frame2, StuntDouble* sd1, StuntDouble* sd2) { |
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Vector3d v1 =sd1->getVel(frame1); |
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Vector3d v2 = sd2->getVel(frame2); |
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return dot(v1, v2); |
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< |
} |
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> |
} |
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|
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< |
void DipoleCorrFunc::validateSelection(const SelectionManager& seleMan) { |
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> |
void DipoleCorrFunc::validateSelection(const SelectionManager& seleMan) { |
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StuntDouble* sd; |
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int i; |
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for (sd = seleMan1_.beginSelected(i); sd != NULL; sd = seleMan1_.nextSelected(i)) { |
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< |
if (!sd->isDirectionalAtom()) { |
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< |
sprintf(painCave.errMsg, |
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> |
if (!sd->isDirectionalAtom()) { |
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> |
sprintf(painCave.errMsg, |
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"DipoleCorrFunc::validateSelection Error: selected atoms do not have dipole moment\n"); |
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< |
painCave.isFatal = 1; |
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< |
simError(); |
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< |
} |
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> |
painCave.isFatal = 1; |
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> |
simError(); |
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> |
} |
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} |
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|
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< |
} |
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> |
} |
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} |
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|
