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#include "primitives/Molecule.hpp" |
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#include "utils/NumericConstant.hpp" |
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using namespace std; |
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namespace OpenMD { |
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BondAngleDistribution::BondAngleDistribution(SimInfo* info, |
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const std::string& filename, |
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const std::string& sele, |
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double rCut, int nbins) : StaticAnalyser(info, filename), |
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selectionScript_(sele), |
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evaluator_(info), seleMan_(info){ |
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const string& filename, |
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const string& sele, |
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double rCut, int nbins) |
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: StaticAnalyser(info, filename), selectionScript_(sele), evaluator_(info), |
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seleMan_(info) { |
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setOutputName(getPrefix(filename) + ".bad"); |
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StuntDouble* sd; |
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Vector3d vec; |
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std::vector<Vector3d> bondvec; |
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std::vector<RealType> bonddist; |
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RealType r; |
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int nBonds; |
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int i; |