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#include "primitives/Molecule.hpp" |
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#include "utils/NumericConstant.hpp" |
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#include "utils/PhysicalConstants.hpp" |
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#include "math/Polynomial.hpp" |
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> |
#include "math/Eigenvalue.hpp" |
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namespace OpenMD { |
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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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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), nRBins_(nrbins), nZBins_(nzbins) { |
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|
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threshDens_(threshDens), bufferLength_(bufferLength), |
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nRBins_(nrbins), nZBins_(nzbins) { |
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> |
|
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setOutputName(getPrefix(filename) + ".ca2"); |
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evaluator_.loadScriptString(sele); |
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Mat3x3d hmat = info_->getSnapshotManager()->getCurrentSnapshot()->getHmat(); |
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RealType len = std::min(hmat(0, 0), hmat(1, 1)); |
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RealType zLen = hmat(2,2); |
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RealType dr = len / (RealType) nRBins_; |
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RealType dz = zLen / (RealType) nZBins_; |
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std::vector<std::vector<RealType> > histo; |
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histo.resize(nRBins_); |
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for (int i = 0 ; i < nRBins_; ++i) { |
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histo[i].resize(nZBins_); |
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} |
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for (unsigned int i = 0; i < histo.size(); ++i){ |
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histo[i].resize(nZBins_); |
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std::fill(histo[i].begin(), histo[i].end(), 0.0); |
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} |
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for (sd = seleMan_.beginSelected(i); sd != NULL; |
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sd = seleMan_.nextSelected(i)) { |
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pos = sd->getPos() - com; |
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// r goes from zero upwards |
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r = sqrt(pow(pos.x(), 2) + pow(pos.y(), 2)); |
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z = pos.z() - solidZ_; |
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// z is possibly symmetric around 0 |
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z = pos.z(); |
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|
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int whichRBin = int(r / dr); |
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int whichZBin = int(z/ dz); |
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int whichZBin = int( (zLen/2.0 + z) / dz); |
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if ((r <= len) && (z <= zLen)) |
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if ((whichRBin < nRBins_) && (whichZBin >= 0) && (whichZBin < nZBins_)) |
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histo[whichRBin][whichZBin] += sd->getMass(); |
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} |
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RealType rU = rL + dr; |
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RealType volSlice = NumericConstant::PI * dz * (( rU*rU ) - ( rL*rL )); |
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for (unsigned int j = 0; j < histo[i].size(); ++j){ |
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for (unsigned int j = 0; j < histo[i].size(); ++j) { |
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histo[i][j] *= PhysicalConstants::densityConvert / volSlice; |
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} |
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} |
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for (unsigned int i = 0; i < histo.size(); ++i) { |
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RealType ther = dr * (i + 0.5); |
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for(unsigned int j = 0; j < histo[i].size(); ++j) { |
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if (histo[i][j] <= threshDens_) { |
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RealType thez = dz * (j + 0.5); |
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cerr << ther << "\t" << thez << "\n"; |
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break; |
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std::vector<Vector<RealType, 2> > points; |
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points.clear(); |
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|
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for (unsigned int j = 0; j < nZBins_; ++j) { |
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|
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// The z coordinates were measured relative to the selection |
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// center of mass. However, we're interested in the elevation |
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// above the solid surface. Also, the binning was done around |
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// zero with enough bins to cover the zLength of the box: |
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|
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RealType thez = com.z() - solidZ_ - zLen/2.0 + dz * (j + 0.5); |
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bool aboveThresh = false; |
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bool foundThresh = false; |
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int rloc = 0; |
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|
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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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if (histo[i][j] >= threshDens_) aboveThresh = true; |
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|
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if (aboveThresh && (histo[i][j] <= threshDens_)) { |
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rloc = i; |
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foundThresh = true; |
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aboveThresh = false; |
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} |
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} |
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if (foundThresh) { |
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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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|
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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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// values_.push_back( acos(maxct)*(180.0/M_PI) ); |
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> |
int numPoints = points.size(); |
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|
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// Compute the average of the data points. |
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Vector<RealType, 2> average = points[0]; |
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int i0; |
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for (i0 = 1; i0 < numPoints; ++i0) { |
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average += points[i0]; |
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} |
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RealType invNumPoints = ((RealType)1)/(RealType)numPoints; |
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> |
average *= invNumPoints; |
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DynamicRectMatrix<RealType> mat(4, 4); |
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int row, col; |
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for (row = 0; row < 4; ++row) { |
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for (col = 0; col < 4; ++col){ |
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mat(row,col) = 0.0; |
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} |
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} |
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for (int i = 0; i < numPoints; ++i) { |
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RealType x = points[i][0]; |
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RealType y = points[i][1]; |
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RealType x2 = x*x; |
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RealType y2 = y*y; |
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RealType xy = x*y; |
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RealType r2 = x2+y2; |
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RealType xr2 = x*r2; |
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RealType yr2 = y*r2; |
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RealType r4 = r2*r2; |
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|
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mat(0,1) += x; |
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mat(0,2) += y; |
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mat(0,3) += r2; |
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mat(1,1) += x2; |
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mat(1,2) += xy; |
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mat(1,3) += xr2; |
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mat(2,2) += y2; |
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mat(2,3) += yr2; |
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mat(3,3) += r4; |
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} |
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mat(0,0) = (RealType)numPoints; |
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|
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for (row = 0; row < 4; ++row) { |
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for (col = 0; col < row; ++col) { |
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mat(row,col) = mat(col,row); |
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} |
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} |
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|
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for (row = 0; row < 4; ++row) { |
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for (col = 0; col < 4; ++col) { |
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mat(row,col) *= invNumPoints; |
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} |
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} |
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+ |
|
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JAMA::Eigenvalue<RealType> eigensystem(mat); |
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DynamicRectMatrix<RealType> evects(4, 4); |
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DynamicVector<RealType> evals(4); |
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|
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eigensystem.getRealEigenvalues(evals); |
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eigensystem.getV(evects); |
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|
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DynamicVector<RealType> evector = evects.getColumn(0); |
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RealType inv = ((RealType)1)/evector[3]; // beware zero divide |
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RealType coeff[3]; |
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for (row = 0; row < 3; ++row) { |
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coeff[row] = inv*evector[row]; |
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} |
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|
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Vector<RealType, 2> center; |
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|
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center[0] = -((RealType)0.5)*coeff[1]; |
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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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+ |
|
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+ |
int i1; |
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+ |
for (i1 = 0; i1 < 100; ++i1) { |
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// Update the iterates. |
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Vector<RealType, 2> current = center; |
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|
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// Compute average L, dL/da, dL/db. |
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RealType lenAverage = (RealType)0; |
| 263 |
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Vector<RealType, 2> derLenAverage = Vector<RealType, 2>(0.0); |
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+ |
for (i0 = 0; i0 < numPoints; ++i0) { |
| 265 |
+ |
Vector<RealType, 2> diff = points[i0] - center; |
| 266 |
+ |
RealType length = diff.length(); |
| 267 |
+ |
if (length > 1e-6) { |
| 268 |
+ |
lenAverage += length; |
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+ |
RealType invLength = ((RealType)1)/length; |
| 270 |
+ |
derLenAverage -= invLength*diff; |
| 271 |
+ |
} |
| 272 |
+ |
} |
| 273 |
+ |
lenAverage *= invNumPoints; |
| 274 |
+ |
derLenAverage *= invNumPoints; |
| 275 |
+ |
|
| 276 |
+ |
center = average + lenAverage*derLenAverage; |
| 277 |
+ |
radius = lenAverage; |
| 278 |
+ |
|
| 279 |
+ |
Vector<RealType, 2> diff = center - current; |
| 280 |
+ |
if (fabs(diff[0]) <= 1e-6 && fabs(diff[1]) <= 1e-6) { |
| 281 |
+ |
break; |
| 282 |
+ |
} |
| 283 |
+ |
} |
| 284 |
+ |
|
| 285 |
+ |
RealType zCen = center[1]; |
| 286 |
+ |
RealType rDrop = radius; |
| 287 |
+ |
RealType ca; |
| 288 |
+ |
|
| 289 |
+ |
if (fabs(zCen) > rDrop) { |
| 290 |
+ |
ca = 180.0; |
| 291 |
+ |
} else { |
| 292 |
+ |
ca = 90.0 + asin(zCen/rDrop)*(180.0/M_PI); |
| 293 |
+ |
} |
| 294 |
+ |
|
| 295 |
+ |
values_.push_back( ca ); |
| 296 |
+ |
|
| 297 |
|
} |
| 298 |
|
} |
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|
