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#include "utils/simError.h" |
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namespace OpenMD { |
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< |
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> |
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GofAngle2::GofAngle2(SimInfo* info, const std::string& filename, |
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const std::string& sele1, |
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const std::string& sele2, int nangleBins) |
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< |
: RadialDistrFunc(info, filename, sele1, sele2), nAngleBins_(nangleBins), |
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< |
evaluator3_(info), |
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< |
seleMan3_(info), doSele3_(false) { |
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> |
: RadialDistrFunc(info, filename, sele1, sele2), nAngleBins_(nangleBins), |
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> |
doSele3_(false), seleMan3_(info), evaluator3_(info) { |
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setOutputName(getPrefix(filename) + ".gto"); |
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avgGofr_[i].resize(nAngleBins_); |
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} |
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} |
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< |
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> |
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GofAngle2::GofAngle2(SimInfo* info, const std::string& filename, |
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const std::string& sele1, |
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const std::string& sele2, |
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const std::string& sele3, int nangleBins) |
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< |
: RadialDistrFunc(info, filename, sele1, sele2), nAngleBins_(nangleBins), |
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< |
evaluator3_(info), selectionScript3_(sele3), |
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< |
seleMan3_(info), doSele3_(true) { |
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> |
: RadialDistrFunc(info, filename, sele1, sele2), nAngleBins_(nangleBins), |
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> |
doSele3_(true), seleMan3_(info), evaluator3_(info), |
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> |
selectionScript3_(sele3) { |
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setOutputName(getPrefix(filename) + ".gto"); |
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< |
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> |
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deltaCosAngle_ = 2.0 / nAngleBins_; |
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histogram_.resize(nAngleBins_); |