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#include "types/ShapeAtomType.hpp" |
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|
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using namespace oopse; |
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|
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ShapeAtomType::~ShapeAtomType() { |
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vector<RealSphericalHarmonic*>::iterator iter; |
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for (iter = contactFuncs.begin(); iter != contactFuncs.end(); ++iter) |
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delete (*iter); |
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for (iter = rangeFuncs.begin(); iter != rangeFuncs.end(); ++iter) |
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delete (*iter); |
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for (iter = strengthFuncs.begin(); iter != strengthFuncs.end(); ++iter) |
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delete (*iter); |
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contactFuncs.clear(); |
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rangeFuncs.clear(); |
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strengthFuncs.clear(); |
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} |
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|
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double ShapeAtomType::getContactValueAt(double costheta, double phi) { |
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|
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vector<RealSphericalHarmonic*>::iterator contactIter; |
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double contactVal; |
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|
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contactVal = 0.0; |
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|
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for(contactIter = contactFuncs.begin(); contactIter != contactFuncs.end(); |
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++contactIter) |
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contactVal += (*contactIter)->getValueAt(costheta, phi); |
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|
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return contactVal; |
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} |
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|
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double ShapeAtomType::getRangeValueAt(double costheta, double phi) { |
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|
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vector<RealSphericalHarmonic*>::iterator rangeIter; |
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double rangeVal; |
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|
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rangeVal = 0.0; |
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|
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for(rangeIter = rangeFuncs.begin(); rangeIter != rangeFuncs.end(); |
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++rangeIter) |
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rangeVal += (*rangeIter)->getValueAt(costheta, phi); |
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|
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return rangeVal; |
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} |
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|
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double ShapeAtomType::getStrengthValueAt(double costheta, double phi) { |
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|
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vector<RealSphericalHarmonic*>::iterator strengthIter; |
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double strengthVal; |
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|
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strengthVal = 0.0; |
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|
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for(strengthIter = strengthFuncs.begin(); |
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strengthIter != strengthFuncs.end(); |
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++strengthIter) |
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strengthVal += (*strengthIter)->getValueAt(costheta, phi); |
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|
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return strengthVal; |
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} |
