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#include <algorithm> |
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#include <fstream> |
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#include "applications/staticProps/GofAngle2.hpp" |
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#include "primitives/Atom.hpp" |
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#include "types/MultipoleAdapter.hpp" |
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#include "utils/simError.h" |
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namespace OpenMD { |
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void GofAngle2::preProcess() { |
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< |
for (int i = 0; i < avgGofr_.size(); ++i) { |
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> |
for (unsigned int i = 0; i < avgGofr_.size(); ++i) { |
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std::fill(avgGofr_[i].begin(), avgGofr_[i].end(), 0); |
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} |
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} |
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void GofAngle2::initalizeHistogram() { |
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npairs_ = 0; |
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< |
for (int i = 0; i < histogram_.size(); ++i) |
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> |
for (unsigned int i = 0; i < histogram_.size(); ++i) |
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std::fill(histogram_[i].begin(), histogram_[i].end(), 0); |
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} |
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Vector3d r12 = pos1 - pos2; |
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if (usePeriodicBoundaryConditions_) |
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currentSnapshot_->wrapVector(r12); |
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Vector3d dipole1 = sd1->getElectroFrame().getColumn(2); |
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Vector3d dipole2 = sd2->getElectroFrame().getColumn(2); |
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AtomType* atype1 = static_cast<Atom*>(sd1)->getAtomType(); |
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AtomType* atype2 = static_cast<Atom*>(sd2)->getAtomType(); |
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MultipoleAdapter ma1 = MultipoleAdapter(atype1); |
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> |
MultipoleAdapter ma2 = MultipoleAdapter(atype2); |
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> |
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Vector3d dipole1, dipole2; |
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if (ma1.isDipole()) |
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dipole1 = sd1->getDipole(); |
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else |
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dipole1 = sd1->getA().transpose() * V3Z; |
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> |
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> |
if (ma2.isDipole()) |
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dipole2 = sd2->getDipole(); |
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else |
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> |
dipole2 = sd2->getA().transpose() * V3Z; |
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r12.normalize(); |
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dipole1.normalize(); |
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rdfStream << "#selection1: (" << selectionScript1_ << ")\t"; |
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rdfStream << "selection2: (" << selectionScript2_ << ")\n"; |
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rdfStream << "#nAngleBins =" << nAngleBins_ << "deltaCosAngle = " << deltaCosAngle_ << "\n"; |
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< |
for (int i = 0; i < avgGofr_.size(); ++i) { |
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> |
for (unsigned int i = 0; i < avgGofr_.size(); ++i) { |
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RealType cosAngle1 = -1.0 + (i + 0.5)*deltaCosAngle_; |
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< |
for(int j = 0; j < avgGofr_[i].size(); ++j) { |
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> |
for(unsigned int j = 0; j < avgGofr_[i].size(); ++j) { |
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RealType cosAngle2 = -1.0 + (j + 0.5)*deltaCosAngle_; |
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rdfStream <<avgGofr_[i][j]/nProcessed_ << "\t"; |
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} |
