49 ShapeAtomType::~ShapeAtomType() {
50 std::vector<RealSphericalHarmonic*>::iterator iter;
51 for (iter = contactFuncs.begin(); iter != contactFuncs.end(); ++iter)
53 for (iter = rangeFuncs.begin(); iter != rangeFuncs.end(); ++iter)
55 for (iter = strengthFuncs.begin(); iter != strengthFuncs.end(); ++iter)
59 strengthFuncs.clear();
63 std::vector<RealSphericalHarmonic*>::iterator contactIter;
68 for (contactIter = contactFuncs.begin(); contactIter != contactFuncs.end();
70 contactVal += (*contactIter)->getValueAt(costheta, phi);
76 std::vector<RealSphericalHarmonic*>::iterator rangeIter;
81 for (rangeIter = rangeFuncs.begin(); rangeIter != rangeFuncs.end();
83 rangeVal += (*rangeIter)->getValueAt(costheta, phi);
89 std::vector<RealSphericalHarmonic*>::iterator strengthIter;
94 for (strengthIter = strengthFuncs.begin();
95 strengthIter != strengthFuncs.end(); ++strengthIter)
96 strengthVal += (*strengthIter)->getValueAt(costheta, phi);
RealType getRangeValueAt(RealType costheta, RealType phi)
Gets the value of the range function at a particular orientation.
RealType getContactValueAt(RealType costheta, RealType phi)
Gets the value of the contact function at a particular orientation.
RealType getStrengthValueAt(RealType costheta, RealType phi)
Gets the value of the strength function at a particular orientation.
This basic Periodic Table class was originally taken from the data.cpp file in OpenBabel.