44#include "types/ImproperCosineInversionType.hpp"
55 ImproperCosineInversionType::ImproperCosineInversionType(
56 std::vector<ImproperCosineInversionParameter>& parameters) {
57 std::vector<ImproperCosineInversionParameter>::iterator i;
58 i = std::max_element(parameters.begin(), parameters.end(),
60 if (i != parameters.end()) {
68 for (i = parameters.begin(); i != parameters.end(); ++i) {
70 cosTerm *= cos(i->delta) * i->kchi;
72 sinTerm *= -sin(i->delta) * i->kchi;
73 finalPolynomial = cosTerm + sinTerm;
74 finalPolynomial += i->kchi;
76 this->setPolynomial(finalPolynomial);
A collection of Chebyshev Polynomials.
A collection of Chebyshev Polynomials.
This basic Periodic Table class was originally taken from the data.cpp file in OpenBabel.