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#include "primitives/Molecule.hpp" |
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#include "utils/NumericConstant.hpp" |
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#include "math/Wigner3jm.hpp" |
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#include "brains/Thermo.hpp" |
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using namespace MATPACK; |
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namespace OpenMD { |
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} |
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< |
void BOPofR::initalizeHistogram() { |
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void BOPofR::initializeHistogram() { |
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for (int i = 0; i < nBins_; i++){ |
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RCount_[i] = 0; |
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WofR_[i] = 0; |
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RealType costheta; |
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RealType phi; |
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RealType r; |
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RealType dist; |
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Vector3d rCOM; |
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RealType distCOM; |
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Vector3d pos; |
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std::vector<RealType> Q; |
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std::vector<ComplexType> W; |
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std::vector<ComplexType> W_hat; |
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int nBonds, Nbonds; |
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int nBonds; |
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SphericalHarmonic sphericalHarmonic; |
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int i, j; |
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int i; |
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DumpReader reader(info_, dumpFilename_); |
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int nFrames = reader.getNFrames(); |
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frameCounter_ = 0; |
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Thermo thermo(info_); |
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q_l.resize(lMax_+1); |
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q2.resize(lMax_+1); |
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w.resize(lMax_+1); |
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Q.resize(lMax_+1); |
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W.resize(lMax_+1); |
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W_hat.resize(lMax_+1); |
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Nbonds = 0; |
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for (int istep = 0; istep < nFrames; istep += step_) { |
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reader.readFrame(istep); |
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frameCounter_++; |
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currentSnapshot_ = info_->getSnapshotManager()->getCurrentSnapshot(); |
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CenterOfMass = info_->getCom(); |
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CenterOfMass = thermo.getCom(); |
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if (evaluator_.isDynamic()) { |
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seleMan_.setSelectionSet(evaluator_.evaluate()); |
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} |
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if ( distCOM < len_){ |
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// Figure out where this distance goes... |
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int whichBin = distCOM / deltaR_; |
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int whichBin = int(distCOM / deltaR_); |
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RCount_[whichBin]++; |
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if(real(what[6]) < -0.15){ |
