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#include "math/Eigenvalue.hpp" |
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namespace OpenMD { |
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< |
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> |
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ContactAngle2::ContactAngle2(SimInfo* info, const std::string& filename, |
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const std::string& sele, RealType solidZ, |
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RealType threshDens, RealType bufferLength, |
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int nrbins, int nzbins) |
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: SequentialAnalyzer(info, filename), selectionScript_(sele), |
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evaluator_(info), seleMan_(info), solidZ_(solidZ), |
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threshDens_(threshDens), bufferLength_(bufferLength), |
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nRBins_(nrbins), nZBins_(nzbins) { |
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< |
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> |
: SequentialAnalyzer(info, filename), solidZ_(solidZ), |
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threshDens_(threshDens), bufferLength_(bufferLength), nRBins_(nrbins), |
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nZBins_(nzbins), selectionScript_(sele), seleMan_(info), |
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evaluator_(info) { |
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> |
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setOutputName(getPrefix(filename) + ".ca2"); |
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evaluator_.loadScriptString(sele); |
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// z is possibly symmetric around 0 |
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z = pos.z(); |
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int whichRBin = int(r / dr); |
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int whichZBin = int( (zLen/2.0 + z) / dz); |
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std::size_t whichRBin = int(r / dr); |
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> |
std::size_t whichZBin = int( (zLen/2.0 + z) / dz); |
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if ((whichRBin < nRBins_) && (whichZBin >= 0) && (whichZBin < nZBins_)) |
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histo[whichRBin][whichZBin] += sd->getMass(); |
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bool foundThresh = false; |
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int rloc = 0; |
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for (unsigned int i = 0; i < nRBins_; ++i) { |
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RealType ther = dr * (i + 0.5); |
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> |
for (std::size_t i = 0; i < nRBins_; ++i) { |
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> |
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if (histo[i][j] >= threshDens_) aboveThresh = true; |
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if (aboveThresh && (histo[i][j] <= threshDens_)) { |
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center[1] = -((RealType)0.5)*coeff[2]; |
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RealType radius = sqrt(fabs(center[0]*center[0] + center[1]*center[1] |
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- coeff[0])); |
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RealType ev0 = fabs(evals[0]); |
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int i1; |
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for (i1 = 0; i1 < 100; ++i1) { |
