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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, 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), nRBins_(nrbins), nZBins_(nzbins) { |
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< |
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> |
RealType threshDens, RealType bufferLength, |
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int nrbins, int nzbins) |
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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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int whichRBin = int(r / dr); |
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int whichZBin = int( (zLen/2.0 + z) / dz); |
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if ((whichRBin < nRBins_) && (whichZBin >= 0) && (whichZBin < nZBins_)) |
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if ((whichRBin < int(nRBins_)) && (whichZBin >= 0) && (whichZBin < int(nZBins_))) { |
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histo[whichRBin][whichZBin] += sd->getMass(); |
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} |
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} |
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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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Vector<RealType,2> point; |
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point[0] = dr*(rloc+0.5); |
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point[1] = thez; |
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points.push_back( point ); |
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> |
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if (thez > bufferLength_) { |
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points.push_back( point ); |
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} |
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} |
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} |
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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) { |
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if (fabs(zCen) > rDrop) { |
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ca = 180.0; |
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} else { |
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if (zCen >= 0.0) { |
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ca = 90.0 + asin(zCen/rDrop)*(180.0/M_PI); |
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} else { |
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ca = 90 - asin(zCen/rDrop)*(180.0/M_PI); |
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} |
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ca = 90.0 + asin(zCen/rDrop)*(180.0/M_PI); |
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} |
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values_.push_back( ca ); |
