OpenMD 3.0
Molecular Dynamics in the Open
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ImproperCosineInversionType.cpp
1/*
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32 * research, please cite the appropriate papers when you publish your
33 * work. Good starting points are:
34 *
35 * [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
36 * [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
37 * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
38 * [4] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
39 * [5] Kuang & Gezelter, Mol. Phys., 110, 691-701 (2012).
40 * [6] Lamichhane, Gezelter & Newman, J. Chem. Phys. 141, 134109 (2014).
41 * [7] Lamichhane, Newman & Gezelter, J. Chem. Phys. 141, 134110 (2014).
42 * [8] Bhattarai, Newman & Gezelter, Phys. Rev. B 99, 094106 (2019).
43 */
44#include "types/ImproperCosineInversionType.hpp"
45
46#include <config.h>
47
48#include <algorithm>
49#include <cmath>
50
51#include "math/ChebyshevT.hpp"
52#include "math/ChebyshevU.hpp"
53
54namespace OpenMD {
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()) {
61 int maxPower = i->n;
62 ChebyshevT T(maxPower);
63 ChebyshevU U(maxPower);
64
65 // convert parameters of impropercosine type inversion into
66 // PolynomialInversion's parameters
67 DoublePolynomial finalPolynomial;
68 for (i = parameters.begin(); i != parameters.end(); ++i) {
69 DoublePolynomial cosTerm = T.getChebyshevPolynomial(i->n);
70 cosTerm *= cos(i->delta) * i->kchi;
71 DoublePolynomial sinTerm = U.getChebyshevPolynomial(i->n);
72 sinTerm *= -sin(i->delta) * i->kchi;
73 finalPolynomial = cosTerm + sinTerm;
74 finalPolynomial += i->kchi;
75 }
76 this->setPolynomial(finalPolynomial);
77 }
78 }
79} // namespace OpenMD
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.