Mantid
Loading...
Searching...
No Matches
NeutronAtom.cpp
Go to the documentation of this file.
1// Mantid Repository : https://github.com/mantidproject/mantid
2//
3// Copyright © 2018 ISIS Rutherford Appleton Laboratory UKRI,
4// NScD Oak Ridge National Laboratory, European Spallation Source,
5// Institut Laue - Langevin & CSNS, Institute of High Energy Physics, CAS
6// SPDX - License - Identifier: GPL - 3.0 +
7//------------------------------------------------------------------------------
8// Includes
9//------------------------------------------------------------------------------
10#include "MantidKernel/NeutronAtom.h"
11#include <algorithm>
12#include <cmath>
13#include <ostream>
14#include <sstream>
15#include <stdexcept>
16#include <string>
17
18namespace Mantid::PhysicalConstants {
19
21const double NeutronAtom::ReferenceLambda = 1.7982;
22
23namespace {
24const double INV_FOUR_PI = 1. / (4. * M_PI);
25}
26
27void calculateScatteringLengths(NeutronAtom &atom) {
28 // 1 barn = 100 fm
29 atom.tot_scatt_length = 10. * std::sqrt(atom.tot_scatt_xs * INV_FOUR_PI);
30
31 if (atom.coh_scatt_length_img == 0.)
32 atom.coh_scatt_length = std::abs(atom.coh_scatt_length_real);
33 else
34 atom.coh_scatt_length = 10. * std::sqrt(atom.coh_scatt_xs * INV_FOUR_PI);
35
36 if (atom.inc_scatt_length_img == 0.)
37 atom.inc_scatt_length = std::abs(atom.inc_scatt_length_real);
38 else
39 atom.inc_scatt_length = 10. * std::sqrt(atom.inc_scatt_xs * INV_FOUR_PI);
40}
41
52NeutronAtom::NeutronAtom(const uint16_t z, const double coh_b_real, const double inc_b_real, const double coh_xs,
53 const double inc_xs, const double tot_xs, const double abs_xs)
54 : z_number(z), a_number(0), coh_scatt_length_real(coh_b_real), coh_scatt_length_img(0.),
55 inc_scatt_length_real(inc_b_real), inc_scatt_length_img(0.), coh_scatt_xs(coh_xs), inc_scatt_xs(inc_xs),
56 tot_scatt_xs(tot_xs), abs_scatt_xs(abs_xs) {
57 calculateScatteringLengths(*this);
58}
70NeutronAtom::NeutronAtom(const uint16_t z, const uint16_t a, const double coh_b_real, const double inc_b_real,
71 const double coh_xs, const double inc_xs, const double tot_xs, const double abs_xs)
72 : z_number(z), a_number(a), coh_scatt_length_real(coh_b_real), coh_scatt_length_img(0.),
73 inc_scatt_length_real(inc_b_real), inc_scatt_length_img(0.), coh_scatt_xs(coh_xs), inc_scatt_xs(inc_xs),
74 tot_scatt_xs(tot_xs), abs_scatt_xs(abs_xs) {
75 calculateScatteringLengths(*this);
76}
90NeutronAtom::NeutronAtom(const uint16_t z, const uint16_t a, const double coh_b_real, const double coh_b_img,
91 const double inc_b_real, const double inc_b_img, const double coh_xs, const double inc_xs,
92 const double tot_xs, const double abs_xs)
93 : z_number(z), a_number(a), coh_scatt_length_real(coh_b_real), coh_scatt_length_img(coh_b_img),
94 inc_scatt_length_real(inc_b_real), inc_scatt_length_img(inc_b_img), coh_scatt_xs(coh_xs), inc_scatt_xs(inc_xs),
95 tot_scatt_xs(tot_xs), abs_scatt_xs(abs_xs) {
96 calculateScatteringLengths(*this);
97}
98
99NeutronAtom::NeutronAtom(const NeutronAtom &other)
100 : z_number(other.z_number), a_number(other.a_number), coh_scatt_length_real(other.coh_scatt_length_real),
101 coh_scatt_length_img(other.coh_scatt_length_img), inc_scatt_length_real(other.inc_scatt_length_real),
102 inc_scatt_length_img(other.inc_scatt_length_img), coh_scatt_xs(other.coh_scatt_xs),
103 inc_scatt_xs(other.inc_scatt_xs), tot_scatt_xs(other.tot_scatt_xs), abs_scatt_xs(other.abs_scatt_xs) {
104 calculateScatteringLengths(*this);
105}
106
107NeutronAtom &NeutronAtom::operator=(const NeutronAtom &other) {
108 if (this == &other)
109 return *this;
110
111 z_number = other.z_number;
112 a_number = other.a_number;
113 coh_scatt_length_real = other.coh_scatt_length_real;
114 coh_scatt_length_img = other.coh_scatt_length_img;
115 inc_scatt_length_real = other.inc_scatt_length_real;
116 inc_scatt_length_img = other.inc_scatt_length_img;
117 coh_scatt_xs = other.coh_scatt_xs;
118 inc_scatt_xs = other.inc_scatt_xs;
119 tot_scatt_xs = other.tot_scatt_xs;
120 abs_scatt_xs = other.abs_scatt_xs;
121
122 calculateScatteringLengths(*this);
123
124 return *this;
125}
126
132NeutronAtom::NeutronAtom()
133 : z_number(0), a_number(0), coh_scatt_length_real(std::numeric_limits<double>::quiet_NaN()),
134 coh_scatt_length_img(std::numeric_limits<double>::quiet_NaN()),
135 inc_scatt_length_real(std::numeric_limits<double>::quiet_NaN()),
136 inc_scatt_length_img(std::numeric_limits<double>::quiet_NaN()),
137 coh_scatt_xs(std::numeric_limits<double>::quiet_NaN()), inc_scatt_xs(std::numeric_limits<double>::quiet_NaN()),
138 tot_scatt_xs(std::numeric_limits<double>::quiet_NaN()), abs_scatt_xs(std::numeric_limits<double>::quiet_NaN()),
139 tot_scatt_length(std::numeric_limits<double>::quiet_NaN()),
140 coh_scatt_length(std::numeric_limits<double>::quiet_NaN()),
141 inc_scatt_length(std::numeric_limits<double>::quiet_NaN()) {}
142
144static const NeutronAtom H(1, -3.7390, 0., 1.7568, 80.26, 82.02, 0.3326);
145static const NeutronAtom H1(1, 1, -3.7406, 25.274, 1.7583, 80.27, 82.03, 0.3326);
146static const NeutronAtom H2(1, 2, 6.671, 4.04, 5.592, 2.05, 7.64, 0.000519);
147static const NeutronAtom H3(1, 3, 4.792, -1.04, 2.89, 0.14, 3.03, 0.);
148static const NeutronAtom He(2, 3.26, 0., 1.34, 0., 1.34, 0.00747);
149static const NeutronAtom He3(2, 3, 5.74, -1.483, -2.5, 2.568, 4.42, 1.6, 6, 5333.);
150static const NeutronAtom He4(2, 4, 3.26, 0., 1.34, 0., 1.34, 0.);
151static const NeutronAtom Li(3, -1.90, 0., 0.454, 0.92, 1.37, 70.5);
152static const NeutronAtom Li6(3, 6, 2.00, -0.261, -1.89, 0.26, 0.51, 0.46, 0.97, 940.);
153static const NeutronAtom Li7(3, 7, -2.22, -2.49, 0.619, 0.78, 1.4, 0.0454);
154static const NeutronAtom Be(4, 7.79, 0.12, 7.63, 0.0018, 7.63, 0.0076);
155static const NeutronAtom B(5, 0, 5.30, -0.213, 0., 0., 3.54, 1.7, 5.24, 767.);
156static const NeutronAtom B10(5, 10, -0.1, -1.066, -4.7, 1.231, 0.144, 3, 3.1, 3835.);
157static const NeutronAtom B11(5, 11, 6.65, -1.3, 5.56, 0.21, 5.77, 0.0055);
158static const NeutronAtom C(6, 6.6460, 0., 5.551, 0.001, 5.551, 0.0035);
159static const NeutronAtom C12(6, 12, 6.6511, 0., 5.559, 0., 5.559, 0.00353);
160static const NeutronAtom C13(6, 13, 6.19, -0.52, 4.81, 0.034, 4.84, 0.00137);
161static const NeutronAtom N(7, 9.36, 0., 11.01, 0.5, 11.51, 1.9);
162static const NeutronAtom N14(7, 14, 9.37, 2.0, 11.03, 0.5, 11.53, 1.91);
163static const NeutronAtom N15(7, 15, 6.44, -0.02, 5.21, 0.00005, 5.21, 0.000024);
164static const NeutronAtom O(8, 5.803, 0., 4.232, 0.0008, 4.232, 0.00019);
165static const NeutronAtom O16(8, 16, 5.803, 0., 4.232, 0., 4.232, 0.0001);
166static const NeutronAtom O17(8, 17, 5.78, 0.18, 4.2, 0.004, 4.2, 0.236);
167static const NeutronAtom O18(8, 18, 5.84, 0., 4.29, 0., 4.29, 0.00016);
168static const NeutronAtom F(9, 5.654, -0.082, 4.017, 0.0008, 4.018, 0.0096);
169static const NeutronAtom Ne(10, 4.566, 0., 2.62, 0.008, 2.628, 0.039);
170static const NeutronAtom Ne20(10, 20, 4.631, 0., 2.695, 0., 2.695, 0.036);
171static const NeutronAtom Ne21(10, 21, 6.66, NAN, 5.6, 0.05, 5.7,
172 0.67); // (+/-)0.6
173static const NeutronAtom Ne22(10, 22, 3.87, 0., 1.88, 0., 1.88, 0.046);
174static const NeutronAtom Na(11, 3.63, 3.59, 1.66, 1.62, 3.28, 0.53);
175static const NeutronAtom Mg(12, 5.375, 0., 3.631, 0.08, 3.71, 0.063);
176static const NeutronAtom Mg24(12, 24, 5.66, 0., 4.03, 0., 4.03, 0.05);
177static const NeutronAtom Mg25(12, 25, 3.62, 1.48, 1.65, 0.28, 1.93, 0.19);
178static const NeutronAtom Mg26(12, 26, 4.89, 0., 3, 0., 3, 0.0382);
179static const NeutronAtom Al(13, 3.449, 0.256, 1.495, 0.0082, 1.503, 0.231);
180static const NeutronAtom Si(14, 4.1491, 0., 2.163, 0.004, 2.167, 0.171);
181static const NeutronAtom Si28(14, 28, 4.107, 0., 2.12, 0., 2.12, 0.177);
182static const NeutronAtom Si29(14, 29, 4.70, 0.09, 2.78, 0.001, 2.78, 0.101);
183static const NeutronAtom Si30(14, 30, 4.58, 0., 2.64, 0., 2.64, 0.107);
184static const NeutronAtom P(15, 5.13, 0.2, 3.307, 0.005, 3.312, 0.172);
185static const NeutronAtom S(16, 2.847, 0., 1.0186, 0.007, 1.026, 0.53);
186static const NeutronAtom S32(16, 32, 2.804, 0., 0.988, 0., 0.988, 0.54);
187static const NeutronAtom S33(16, 33, 4.74, 1.5, 2.8, 0.3, 3.1, 0.54);
188static const NeutronAtom S34(16, 34, 3.48, 0., 1.52, 0., 1.52, 0.227);
189static const NeutronAtom S36(16, 36, 3., 0., 1.1, 0., 1.1, 0.15);
190static const NeutronAtom Cl(17, 9.5770, 0., 11.5257, 5.3, 16.8, 33.5);
191static const NeutronAtom Cl35(17, 35, 11.65, 6.1, 17.06, 4.7, 21.8, 44.1);
192static const NeutronAtom Cl37(17, 37, 3.08, 0.1, 1.19, 0.001, 1.19, 0.433);
193static const NeutronAtom Ar(18, 1.909, 0., 0.458, 0.225, 0.683, 0.675);
194static const NeutronAtom Ar36(18, 36, 24.90, 0., 77.9, 0., 77.9, 5.2);
195static const NeutronAtom Ar38(18, 38, 3.5, 0., 1.5, 0., 1.5, 0.8);
196static const NeutronAtom Ar40(18, 40, 1.830, 0., 0.421, 0., 0.421, 0.66);
197static const NeutronAtom K(19, 3.67, 0., 1.69, 0.27, 1.96, 2.1);
198static const NeutronAtom K39(19, 39, 3.74, 1.4, 1.76, 0.25, 2.01, 2.1);
199static const NeutronAtom K40(19, 40, 3., 0., 1.1, 0.5, 1.6, 35.);
200static const NeutronAtom K41(19, 41, 2.69, 1.5, 0.91, 0.3, 1.2, 1.46);
201static const NeutronAtom Ca(20, 4.70, 0., 2.78, 0.05, 2.83, 0.43);
202static const NeutronAtom Ca40(20, 40, 4.80, 0., 2.9, 0., 2.9, 0.41);
203static const NeutronAtom Ca42(20, 42, 3.36, 0., 1.42, 0., 1.42, 0.68);
204static const NeutronAtom Ca43(20, 43, -1.56, 0., 0.31, 0.5, 0.8, 6.2);
205static const NeutronAtom Ca44(20, 44, 1.42, 0., 0.25, 0., 0.25, 0.88);
206static const NeutronAtom Ca46(20, 46, 3.6, 0., 1.6, 0., 1.6, 0.74);
207static const NeutronAtom Ca48(20, 48, 0.39, 0., 0.019, 0., 0.019, 1.09);
208static const NeutronAtom Sc(21, 12.29, -6.0, 19, 4.5, 23.5, 27.5);
209static const NeutronAtom Ti(22, -3.438, 0., 1.485, 2.87, 4.35, 6.09);
210static const NeutronAtom Ti46(22, 46, 4.93, 0., 3.05, 0., 3.05, 0.59);
211static const NeutronAtom Ti47(22, 47, 3.63, -3.5, 1.66, 1.5, 3.2, 1.7);
212static const NeutronAtom Ti48(22, 48, -6.08, 0., 4.65, 0., 4.65, 7.84);
213static const NeutronAtom Ti49(22, 49, 1.04, 5.1, 0.14, 3.3, 3.4, 2.2);
214static const NeutronAtom Ti50(22, 50, 6.18, 0., 4.8, 0., 4.8, 0.179);
215static const NeutronAtom V(23, -0.3824, 0., 0.0184, 5.08, 5.1, 5.08);
216static const NeutronAtom V50(23, 50, 7.6, 0., 7.3, 0.5, 7.8, 60.);
217static const NeutronAtom V51(23, 51, -0.402, 6.35, 0.0203, 5.07, 5.09, 4.9);
218static const NeutronAtom Cr(24, 3.635, 0., 1.66, 1.83, 3.49, 3.05);
219static const NeutronAtom Cr50(24, 50, -4.50, 0., 2.54, 0., 2.54, 15.8);
220static const NeutronAtom Cr52(24, 52, 4.920, 0., 3.042, 0., 3.042, 0.76);
221static const NeutronAtom Cr53(24, 53, -4.20, 6.87, 2.22, 5.93, 8.15, 18.1);
222static const NeutronAtom Cr54(24, 54, 4.55, 0., 2.6, 0., 2.6, 0.36);
223static const NeutronAtom Mn(25, -3.73, 1.79, 1.75, 0.4, 2.15, 13.3);
224static const NeutronAtom Fe(26, 9.45, 0., 11.22, 0.4, 11.62, 2.56);
225static const NeutronAtom Fe54(26, 54, 4.2, 0., 2.2, 0., 2.2, 2.25);
226static const NeutronAtom Fe56(26, 56, 9.94, 0., 12.42, 0., 12.42, 2.59);
227static const NeutronAtom Fe57(26, 57, 2.3, 0., 0.66, 0.3, 1, 2.48);
228static const NeutronAtom Fe58(26, 58, 15., 0., 28, 0., 28., 1.28);
229static const NeutronAtom Co(27, 2.49, -6.2, 0.779, 4.8, 5.6, 37.18);
230static const NeutronAtom Ni(28, 10.3, 0., 13.3, 5.2, 18.5, 4.49);
231static const NeutronAtom Ni58(28, 58, 14.4, 0., 26.1, 0., 26.1, 4.6);
232static const NeutronAtom Ni60(28, 60, 2.8, 0., 0.99, 0., 0.99, 2.9);
233static const NeutronAtom Ni61(28, 61, 7.60, NAN, 7.26, 1.9, 9.2,
234 2.5); // (+/-)3.9
235static const NeutronAtom Ni62(28, 62, -8.7, 0., 9.5, 0., 9.5, 14.5);
236static const NeutronAtom Ni64(28, 64, -0.37, 0., 0.017, 0., 0.017, 1.52);
237static const NeutronAtom Cu(29, 7.718, 0., 7.485, 0.55, 8.03, 3.78);
238static const NeutronAtom Cu63(29, 63, 6.43, 0.22, 5.2, 0.006, 5.2, 4.5);
239static const NeutronAtom Cu65(29, 65, 10.61, 1.79, 14.1, 0.4, 14.5, 2.17);
240static const NeutronAtom Zn(30, 5.680, 0., 4.054, 0.077, 4.131, 1.11);
241static const NeutronAtom Zn64(30, 64, 5.22, 0., 3.42, 0., 3.42, 0.93);
242static const NeutronAtom Zn66(30, 66, 5.97, 0., 4.48, 0., 4.48, 0.62);
243static const NeutronAtom Zn67(30, 67, 7.56, -1.50, 7.18, 0.28, 7.46, 6.8);
244static const NeutronAtom Zn68(30, 68, 6.03, 0., 4.57, 0., 4.57, 1.1);
245static const NeutronAtom Zn70(30, 70, 6., 0., 4.5, 0., 4.5, 0.092);
246static const NeutronAtom Ga(31, 7.288, 0., 6.675, 0.16, 6.83, 2.75);
247static const NeutronAtom Ga69(31, 69, 7.88, -0.85, 7.8, 0.091, 7.89, 2.18);
248static const NeutronAtom Ga71(31, 71, 6.40, -0.82, 5.15, 0.084, 5.23, 3.61);
249static const NeutronAtom Ge(32, 8.185, 0., 8.42, 0.18, 8.6, 2.2);
250static const NeutronAtom Ge70(32, 70, 10.0, 0., 12.6, 0., 12.6, 3);
251static const NeutronAtom Ge72(32, 72, 8.51, 0., 9.1, 0., 9.1, 0.8);
252static const NeutronAtom Ge73(32, 73, 5.02, 3.4, 3.17, 1.5, 4.7, 15.1);
253static const NeutronAtom Ge74(32, 74, 7.58, 0., 7.2, 0., 7.2, 0.4);
254static const NeutronAtom Ge76(32, 76, 8.2, 0., 8., 0., 8., 0.16);
255static const NeutronAtom As(33, 6.58, -0.69, 5.44, 0.06, 5.5, 4.5);
256static const NeutronAtom Se(34, 7.970, 0., 7.98, 0.32, 8.3, 11.7);
257static const NeutronAtom Se74(34, 74, 0.8, 0., 0.1, 0., 0.1, 51.8);
258static const NeutronAtom Se76(34, 76, 12.2, 0., 18.7, 0., 18.7, 85.);
259static const NeutronAtom Se77(34, 77, 8.25, NAN, 8.6, 0.05, 8.65,
260 42.); // (+/-)0.6(1.6)
261static const NeutronAtom Se78(34, 78, 8.24, 0., 8.5, 0., 8.5, 0.43);
262static const NeutronAtom Se80(34, 80, 7.48, 0., 7.03, 0., 7.03, 0.61);
263static const NeutronAtom Se82(34, 82, 6.34, 0., 5.05, 0., 5.05, 0.044);
264static const NeutronAtom Br(35, 6.795, 0., 5.8, 0.1, 5.9, 6.9);
265static const NeutronAtom Br79(35, 79, 6.80, -1.1, 5.81, 0.15, 5.96, 11);
266static const NeutronAtom Br81(35, 81, 6.79, 0.6, 5.79, 0.05, 5.84, 2.7);
267static const NeutronAtom Kr(36, 7.81, 0., 7.67, 0.01, 7.68, 25.);
268static const NeutronAtom Kr78(36, 78, 0., 0., 0., 0., 0., 6.4);
269static const NeutronAtom Kr80(36, 80, 0., 0., 0., 0., 0., 11.8);
270static const NeutronAtom Kr82(36, 82, 0., 0., 0., 0., 0., 29.);
271static const NeutronAtom Kr83(36, 83, 0., 0., 0., 0., 0., 185.);
272static const NeutronAtom Kr84(36, 84, 0., 0., 0., 0., 6.6, 0.113);
273static const NeutronAtom Kr86(36, 86, 8.1, 0., 8.2, 0., 8.2, 0.003);
274static const NeutronAtom Rb(37, 7.09, 0., 6.32, 0.5, 6.8, 0.38);
275static const NeutronAtom Rb85(37, 85, 7.03, 0., 6.2, 0.5, 6.7, 0.48);
276static const NeutronAtom Rb87(37, 87, 7.23, 0., 6.6, 0.5, 7.1, 0.12);
277static const NeutronAtom Sr(38, 7.02, 0., 6.19, 0.06, 6.25, 1.28);
278static const NeutronAtom Sr84(38, 84, 7., 0., 6., 0., 6., 0.87);
279static const NeutronAtom Sr86(38, 86, 5.67, 0., 4.04, 0., 4.04, 1.04);
280static const NeutronAtom Sr87(38, 87, 7.40, 0., 6.88, 0.5, 7.4, 16.);
281static const NeutronAtom Sr88(38, 88, 7.15, 0., 6.42, 0., 6.42, 0.058);
282static const NeutronAtom Y(39, 7.75, 1.1, 7.55, 0.15, 7.7, 1.28);
283static const NeutronAtom Zr(40, 7.16, 0., 6.44, 0.02, 6.46, 0.185);
284static const NeutronAtom Zr90(40, 90, 6.4, 0., 5.1, 0., 5.1, 0.011);
285static const NeutronAtom Zr91(40, 91, 8.7, -1.08, 9.5, 0.15, 9.7, 1.17);
286static const NeutronAtom Zr92(40, 92, 7.4, 0., 6.9, 0., 6.9, 0.22);
287static const NeutronAtom Zr94(40, 94, 8.2, 0., 8.4, 0., 8.4, 0.0499);
288static const NeutronAtom Zr96(40, 96, 5.5, 0., 3.8, 0., 3.8, 0.0229);
289static const NeutronAtom Nb(41, 7.054, -0.139, 6.253, 0.0024, 6.255, 1.15);
290static const NeutronAtom Mo(42, 6.715, 0., 5.67, 0.04, 5.71, 2.48);
291static const NeutronAtom Mo92(42, 92, 6.91, 0., 6, 0., 6, 0.019);
292static const NeutronAtom Mo94(42, 94, 6.80, 0., 5.81, 0., 5.81, 0.015);
293static const NeutronAtom Mo95(42, 95, 6.91, 0., 6, 0.5, 6.5, 13.1);
294static const NeutronAtom Mo96(42, 96, 6.20, 0., 4.83, 0., 4.83, 0.5);
295static const NeutronAtom Mo97(42, 97, 7.24, 0., 6.59, 0.5, 7.1, 2.5);
296static const NeutronAtom Mo98(42, 98, 6.58, 0., 5.44, 0., 5.44, 0.127);
297static const NeutronAtom Mo100(42, 100, 6.73, 0., 5.69, 0., 5.69, 0.4);
298static const NeutronAtom Tc(43, 6.8, 0., 5.8, 0.5, 6.3, 20.);
299static const NeutronAtom Ru(44, 7.03, 0., 6.21, 0.4, 6.6, 2.56);
300static const NeutronAtom Ru96(44, 96, 0., 0., 0., 0., 0., 0.28);
301static const NeutronAtom Ru98(44, 98, 0., 0., 0., 0., 0., NAN); // TODO <8.
302static const NeutronAtom Ru99(44, 99, 0., 0., 0., 0., 0., 6.9);
303static const NeutronAtom Ru100(44, 100, 0., 0., 0., 0., 0., 4.8);
304static const NeutronAtom Ru101(44, 101, 0., 0., 0., 0., 0., 3.3);
305static const NeutronAtom Ru102(44, 102, 0., 0., 0., 0., 144.8, 1.17);
306static const NeutronAtom Ru104(44, 104, 0., 0., 0., 0., 4.483, 0.31);
307static const NeutronAtom Rh(45, 5.88, 0., 4.34, 0.3, 4.6, 144.8);
308static const NeutronAtom Pd(46, 5.91, 0., 4.39, 0.093, 4.48, 6.9);
309static const NeutronAtom Pd102(46, 102, 7.7, 0., 7.5, 0., 7.5, 3.4);
310static const NeutronAtom Pd104(46, 104, 7.7, 0., 7.5, 0., 7.5, 0.6);
311static const NeutronAtom Pd105(46, 105, 5.5, -2.6, 3.8, 0.8, 4.6, 20.);
312static const NeutronAtom Pd106(46, 106, 6.4, 0., 5.1, 0., 5.1, 0.304);
313static const NeutronAtom Pd108(46, 108, 4.1, 0., 2.1, 0., 2.1, 8.55);
314static const NeutronAtom Pd110(46, 110, 7.7, 0., 7.5, 0., 7.5, 0.226);
315static const NeutronAtom Ag(47, 5.922, 0., 4.407, 0.58, 4.99, 63.3);
316static const NeutronAtom Ag107(47, 107, 7.555, 1.00, 7.17, 0.13, 7.3, 37.6);
317static const NeutronAtom Ag109(47, 109, 4.165, -1.60, 2.18, 0.32, 2.5, 91.0);
318static const NeutronAtom Cd(48, 0, 4.87, -0.70, 0., 0., 3.04, 3.46, 6.5, 2520.);
319static const NeutronAtom Cd106(48, 106, 5., 0., 3.1, 0., 3.1, 1);
320static const NeutronAtom Cd108(48, 108, 5.4, 0., 3.7, 0., 3.7, 1.1);
321static const NeutronAtom Cd110(48, 110, 5.9, 0., 4.4, 0., 4.4, 11);
322static const NeutronAtom Cd111(48, 111, 6.5, 0., 5.3, 0.3, 5.6, 24);
323static const NeutronAtom Cd112(48, 112, 6.4, 0., 5.1, 0., 5.1, 2.2);
324static const NeutronAtom Cd113(48, 113, -8.0, -5.73, 0., 0., 12.1, 0.3, 12.4, 20600.);
325static const NeutronAtom Cd114(48, 114, 7.5, 0., 7.1, 0., 7.1, 0.34);
326static const NeutronAtom Cd116(48, 116, 6.3, 0., 5, 0., 5, 0.075);
327static const NeutronAtom In(49, 0, 4.065, -0.0539, 0., 0., 2.08, 0.54, 2.62, 193.8);
328static const NeutronAtom In113(49, 113, 5.39, NAN, 3.65, 0.000037, 3.65,
329 12.0); // (+/-)0.017
330static const NeutronAtom In115(49, 115, 4.01, -0.0562, -2.1, 0., 2.02, 0.55, 2.57, 202.);
331static const NeutronAtom Sn(50, 6.225, 0., 4.871, 0.022, 4.892, 0.626);
332static const NeutronAtom Sn112(50, 112, 6., 0., 4.5, 0., 4.5, 1);
333static const NeutronAtom Sn114(50, 114, 6.2, 0., 4.8, 0., 4.8, 0.114);
334static const NeutronAtom Sn115(50, 115, 6., 0., 4.5, 0.3, 4.8, 30.);
335static const NeutronAtom Sn116(50, 116, 5.93, 0., 4.42, 0., 4.42, 0.14);
336static const NeutronAtom Sn117(50, 117, 6.48, 0., 5.28, 0.3, 5.6, 2.3);
337static const NeutronAtom Sn118(50, 118, 6.07, 0., 4.63, 0., 4.63, 0.22);
338static const NeutronAtom Sn119(50, 119, 6.12, 0., 4.71, 0.3, 5, 2.2);
339static const NeutronAtom Sn120(50, 120, 6.49, 0., 5.29, 0., 5.29, 0.14);
340static const NeutronAtom Sn122(50, 122, 5.74, 0., 4.14, 0., 4.14, 0.18);
341static const NeutronAtom Sn124(50, 124, 5.97, 0., 4.48, 0., 4.48, 0.133);
342static const NeutronAtom Sb(51, 5.57, 0., 3.9, 0.007, 3.9, 4.91);
343static const NeutronAtom Sb121(51, 121, 5.71, -0.05, 4.1, 0.0003, 4.1, 5.75);
344static const NeutronAtom Sb123(51, 123, 5.38, -0.10, 3.64, 0.001, 3.64, 3.8);
345static const NeutronAtom Te(52, 5.80, 0., 4.23, 0.09, 4.32, 4.7);
346static const NeutronAtom Te120(52, 120, 5.3, 0., 3.5, 0., 3.5, 2.3);
347static const NeutronAtom Te122(52, 122, 3.8, 0., 1.8, 0., 1.8, 3.4);
348static const NeutronAtom Te123(52, 123, -0.05, -0.116, -2.04, 0., 0.002, 0.52, 0.52, 418.);
349static const NeutronAtom Te124(52, 124, 7.96, 0., 8, 0., 8, 6.8);
350static const NeutronAtom Te125(52, 125, 5.02, -0.26, 3.17, 0.008, 3.18, 1.55);
351static const NeutronAtom Te126(52, 126, 5.56, 0., 3.88, 0., 3.88, 1.04);
352static const NeutronAtom Te128(52, 128, 5.89, 0., 4.36, 0., 4.36, 0.215);
353static const NeutronAtom Te130(52, 130, 6.02, 0., 4.55, 0., 4.55, 0.29);
354static const NeutronAtom I(53, 5.28, 1.58, 3.5, 0.31, 3.81, 6.15);
355static const NeutronAtom Xe(54, 4.92, 3.04, 2.96, 0., 0., 23.9);
356static const NeutronAtom Xe124(54, 124, 0., 0., 0., 0., 0., 165.);
357static const NeutronAtom Xe126(54, 126, 0., 0., 0., 0., 0., 3.5);
358static const NeutronAtom Xe128(54, 128, 0., 0., 0., 0., 0., NAN); // TODO <8
359static const NeutronAtom Xe129(54, 129, 0., 0., 0., 0., 0., 21.);
360static const NeutronAtom Xe130(54, 130, 0., 0., 0., 0., 0., NAN); // TODO <26.
361static const NeutronAtom Xe131(54, 131, 0., 0., 0., 0., 0., 85.);
362static const NeutronAtom Xe132(54, 132, 0., 0., 0., 0., 0., 0.45);
363static const NeutronAtom Xe134(54, 134, 0., 0., 0., 0., 0., 0.265);
364static const NeutronAtom Xe136(54, 136, 0., 0., 0., 0., 0., 0.26);
365static const NeutronAtom Cs(55, 5.42, 1.29, 3.69, 0.21, 3.9, 29.0);
366static const NeutronAtom Ba(56, 5.07, 0., 3.23, 0.15, 3.38, 1.1);
367static const NeutronAtom Ba130(56, 130, -3.6, 0., 1.6, 0., 1.6, 30.);
368static const NeutronAtom Ba132(56, 132, 7.8, 0., 7.6, 0., 7.6, 7);
369static const NeutronAtom Ba134(56, 134, 5.7, 0., 4.08, 0., 4.08, 2.0);
370static const NeutronAtom Ba135(56, 135, 4.67, 0., 2.74, 0.5, 3.2, 5.8);
371static const NeutronAtom Ba136(56, 136, 4.91, 0., 3.03, 0., 3.03, 0.68);
372static const NeutronAtom Ba137(56, 137, 6.83, 0., 5.86, 0.5, 6.4, 3.6);
373static const NeutronAtom Ba138(56, 138, 4.84, 0., 2.94, 0., 2.94, 0.27);
374static const NeutronAtom La(57, 8.24, 0., 8.53, 1.13, 9.66, 8.97);
375static const NeutronAtom La138(57, 138, 8., 0., 8., 0.5, 8.5, 57.);
376static const NeutronAtom La139(57, 139, 8.24, 3.0, 8.53, 1.13, 9.66, 8.93);
377static const NeutronAtom Ce(58, 4.84, 0., 2.94, 0.001, 2.94, 0.63);
378static const NeutronAtom Ce136(58, 136, 5.80, 0., 4.23, 0., 4.23, 7.3);
379static const NeutronAtom Ce138(58, 138, 6.70, 0., 5.64, 0., 5.64, 1.1);
380static const NeutronAtom Ce140(58, 140, 4.84, 0., 2.94, 0., 2.94, 0.57);
381static const NeutronAtom Ce142(58, 142, 4.75, 0., 2.84, 0., 2.84, 0.95);
382static const NeutronAtom Pr(59, 4.58, -0.35, 2.64, 0.015, 2.66, 11.5);
383static const NeutronAtom Nd(60, 7.69, 0., 7.43, 9.2, 16.6, 50.5);
384static const NeutronAtom Nd142(60, 142, 7.7, 0., 7.5, 0., 7.5, 18.7);
385static const NeutronAtom Nd143(60, 143, 14., NAN, 25., 55., 80.,
386 337.); // (+/-)21.(1.)
387static const NeutronAtom Nd144(60, 144, 2.8, 0., 1, 0., 1, 3.6);
388static const NeutronAtom Nd145(60, 145, 14., 0., 25., 5., 30., 42.);
389static const NeutronAtom Nd146(60, 146, 8.7, 0., 9.5, 0., 9.5, 1.4);
390static const NeutronAtom Nd148(60, 148, 5.7, 0., 4.1, 0., 4.1, 2.5);
391static const NeutronAtom Nd150(60, 150, 5.3, 0., 3.5, 0., 3.5, 1.2);
392static const NeutronAtom Pm(61, 12.6, NAN, 20.0, 1.3, 21.3,
393 168.4); // (+/-)3.2(2.5)
394static const NeutronAtom Sm(62, 0, 0.80, -1.65, 0., 0., 0.422, 39., 39., 5922.);
395static const NeutronAtom Sm144(62, 144, -3., 0., 1., 0., 1., 0.7);
396static const NeutronAtom Sm147(62, 147, 14., NAN, 25., 143, 39.,
397 57.); // (+/-)11.(7.)
398static const NeutronAtom Sm148(62, 148, -3., 0., 1., 0., 1., 2.4);
399static const NeutronAtom Sm149(62, 149, -19.2, -11.7, NAN, -10.3, 63.5, 137., 200., 42080.); // (+/-)31.4
400static const NeutronAtom Sm150(62, 150, 14., 0., 25., 0., 25., 104.);
401static const NeutronAtom Sm152(62, 152, -5.0, 0., 3.1, 0., 3.1, 206.);
402static const NeutronAtom Sm154(62, 154, 9.3, 0., 11., 0., 11., 8.4);
403static const NeutronAtom Eu(63, 0, 7.22, -1.26, 0., 0., 6.57, 2.5, 9.2, 4530.);
404static const NeutronAtom Eu151(63, 151, 6.13, -2.53, NAN, -2.14, 5.5, 3.1, 8.6,
405 9100.); // (+/-)4.5
406static const NeutronAtom Eu153(63, 153, 8.22, NAN, 8.5, 1.3, 9.8,
407 312.); // (+/-)3.2
408static const NeutronAtom Gd(64, 0, 6.5, -13.82, 0., 0., 29.3, 151., 180., 49700.);
409static const NeutronAtom Gd152(64, 152, 10., 0., 13., 0., 13., 735.);
410static const NeutronAtom Gd154(64, 154, 10., 0., 13., 0., 13., 85.);
411static const NeutronAtom Gd155(64, 155, 6.0, -17.0, NAN, -13.16, 40.8, 25., 66.,
412 61100.); // (+/-)5.(5.)
413static const NeutronAtom Gd156(64, 156, 6.3, 0., 5, 0., 5, 1.5);
414static const NeutronAtom Gd157(64, 157, -1.14, -71.9, NAN, -55.8, 650., 394., 1044., 259000.); // (+/-)5.(5.)
415static const NeutronAtom Gd158(64, 158, 9., 0., 10., 0., 10., 2.2);
416static const NeutronAtom Gd160(64, 160, 9.15, 0., 10.52, 0., 10.52, 0.77);
417static const NeutronAtom Tb(65, 7.38, -0.17, 6.84, 0.004, 6.84, 23.4);
418static const NeutronAtom Dy(66, 0, 16.9, -0.276, 0., 0., 35.9, 54.4, 90.3, 994.);
419static const NeutronAtom Dy156(66, 156, 6.1, 0., 4.7, 0., 4.7, 33.);
420static const NeutronAtom Dy158(66, 158, 6., 0., 5., 0., 5., 43.);
421static const NeutronAtom Dy160(66, 160, 6.7, 0., 5.6, 0., 5.6, 56.);
422static const NeutronAtom Dy161(66, 161, 10.3, NAN, 13.3, 3., 16.,
423 600.); // (+/-)4.9
424static const NeutronAtom Dy162(66, 162, -1.4, 0., 0.25, 0., 0.25, 194.);
425static const NeutronAtom Dy163(66, 163, 5.0, 1.3, 3.1, 0.21, 3.3, 124.);
426static const NeutronAtom Dy164(66, 164, 49.4, -0.79, 0., 0., 307., 0., 307., 2840.);
427static const NeutronAtom Ho(67, 8.01, -1.70, 8.06, 0.36, 8.42, 64.7);
428static const NeutronAtom Er(68, 7.79, 0., 7.63, 1.1, 8.7, 159.);
429static const NeutronAtom Er162(68, 162, 8.8, 0., 9.7, 0., 9.7, 19.);
430static const NeutronAtom Er164(68, 164, 8.2, 0., 8.4, 0., 8.4, 13.);
431static const NeutronAtom Er166(68, 166, 10.6, 0., 14.1, 0., 14.1, 19.6);
432static const NeutronAtom Er167(68, 167, 3.0, 1.0, 1.1, 0.13, 1.2, 659.);
433static const NeutronAtom Er168(68, 168, 7.4, 0., 6.9, 0., 6.9, 2.74);
434static const NeutronAtom Er170(68, 170, 9.6, 0., 11.6, 0., 11.6, 5.8);
435static const NeutronAtom Tm(69, 7.07, 0.9, 6.28, 0.1, 6.38, 100.);
436static const NeutronAtom Yb(70, 12.43, 0., 19.42, 4, 23.4, 34.8);
437static const NeutronAtom Yb168(70, 168, -4.07, -0.62, 0., 0., 2.13, 0., 2.13, 2230.);
438static const NeutronAtom Yb170(70, 170, 6.77, 0., 5.8, 0., 5.8, 11.4);
439static const NeutronAtom Yb171(70, 171, 9.66, -5.59, 11.7, 3.9, 15.6, 48.6);
440static const NeutronAtom Yb172(70, 172, 9.43, 0., 11.2, 0., 11.2, 0.8);
441static const NeutronAtom Yb173(70, 173, 9.56, -5.3, 11.5, 3.5, 15, 17.1);
442static const NeutronAtom Yb174(70, 174, 19.3, 0., 46.8, 0., 46.8, 69.4);
443static const NeutronAtom Yb176(70, 176, 8.72, 0., 9.6, 0., 9.6, 2.85);
444static const NeutronAtom Lu(71, 7.21, 0., 6.53, 0.7, 7.2, 74.);
445static const NeutronAtom Lu175(71, 175, 7.24, NAN, 6.59, 0.6, 7.2,
446 21.); // (+/-)2.2
447static const NeutronAtom Lu176(71, 175, 6.1, -0.57, NAN, 0.61, 4.7, 1.2, 5.9,
448 2065.); // (+/-)3.0
449static const NeutronAtom Hf(72, 7.7, 0., 7.6, 2.6, 10.2, 104.1);
450static const NeutronAtom Hf174(72, 174, 10.9, 0., 15., 0., 15., 561.);
451static const NeutronAtom Hf176(72, 176, 6.61, 0., 5.5, 0., 5.5, 23.5);
452static const NeutronAtom Hf177(72, 177, 0.8, NAN, 0.1, 0.1, 0.2,
453 373.); // (+/-)0.9(1.3)
454static const NeutronAtom Hf178(72, 178, 5.9, 0., 4.4, 0., 4.4, 84.);
455static const NeutronAtom Hf179(72, 179, 7.46, NAN, 7, 0.14, 7.1,
456 41.); // (+/-)1.06
457static const NeutronAtom Hf180(72, 180, 13.2, 0., 21.9, 0., 21.9, 13.04);
458static const NeutronAtom Ta(73, 6.91, 0., 6, 0.01, 6.01, 20.6);
459static const NeutronAtom Ta180(73, 180, 7., 0., 6.2, 0.5, 7., 563.);
460static const NeutronAtom Ta181(73, 181, 6.91, -0.29, 6, 0.011, 6.01, 20.5);
461static const NeutronAtom W(74, 4.86, 0., 2.97, 1.63, 4.6, 18.3);
462static const NeutronAtom W180(74, 180, 5., 0., 3., 0., 3., 30.);
463static const NeutronAtom W182(74, 182, 6.97, 0., 6.1, 0., 6.1, 20.7);
464static const NeutronAtom W183(74, 183, 6.53, 0., 5.36, 0.3, 5.7, 10.1);
465static const NeutronAtom W184(74, 184, 7.48, 0., 7.03, 0., 7.03, 1.7);
466static const NeutronAtom W186(74, 186, -0.72, 0., 0.065, 0., 0.065, 37.9);
467static const NeutronAtom Re(75, 9.2, 0., 10.6, 0.9, 11.5, 89.7);
468static const NeutronAtom Re185(75, 185, 9.0, NAN, 10.2, 0.5, 10.7,
469 112.); // (+/-)2.0
470static const NeutronAtom Re187(75, 187, 9.3, NAN, 10.9, 1, 11.9,
471 76.4); // (+/-)2.8
472static const NeutronAtom Os(76, 10.7, 0., 14.4, 0.3, 14.7, 16);
473static const NeutronAtom Os184(76, 184, 10., 0., 13., 0., 13., 3000.);
474static const NeutronAtom Os186(76, 186, 11.6, 0., 17., 0., 17., 80.);
475static const NeutronAtom Os187(76, 187, 10., 0., 13., 0.3, 13., 320.);
476static const NeutronAtom Os188(76, 188, 7.6, 0., 7.3, 0., 7.3, 4.7);
477static const NeutronAtom Os189(76, 189, 10.7, 0., 14.4, 0.5, 14.9, 25.);
478static const NeutronAtom Os190(76, 190, 11.0, 0., 15.2, 0., 15.2, 13.1);
479static const NeutronAtom Os192(76, 192, 11.5, 0., 16.6, 0., 16.6, 2);
480static const NeutronAtom Ir(77, 10.6, 0., 14.1, 0., 14., 425.);
481static const NeutronAtom Ir191(77, 191, 0., 0., 0., 0., 0., 954.);
482static const NeutronAtom Ir193(77, 193, 0., 0., 0., 0., 0., 111.);
483static const NeutronAtom Pt(78, 9.60, 0., 11.58, 0.13, 11.71, 10.3);
484static const NeutronAtom Pt190(78, 190, 9.0, 0., 10., 0., 10., 152.);
485static const NeutronAtom Pt192(78, 192, 9.9, 0., 12.3, 0., 12.3, 10.0);
486static const NeutronAtom Pt194(78, 194, 10.55, 0., 14, 0., 14, 1.44);
487static const NeutronAtom Pt195(78, 195, 8.83, -1.00, 9.8, 0.13, 9.9, 27.5);
488static const NeutronAtom Pt196(78, 196, 9.89, 0., 12.3, 0., 12.3, 0.72);
489static const NeutronAtom Pt198(78, 198, 7.8, 0., 7.6, 0., 7.6, 3.66);
490static const NeutronAtom Au(79, 7.63, -1.84, 7.32, 0.43, 7.75, 98.65);
491static const NeutronAtom Hg(80, 12.692, 0., 20.24, 6.6, 26.8, 372.3);
492static const NeutronAtom Hg196(80, 196, 30.3, 0., 115., 0., 115., 3080.);
493static const NeutronAtom Hg198(80, 198, 0., 0., 0., 0., 0., 2);
494static const NeutronAtom Hg199(80, 199, 16.9, NAN, 36., 30., 66.,
495 2150.); // (+/-)15.5
496static const NeutronAtom Hg200(80, 200, 0., 0., 0., 0., 0., NAN); // TODO <60.
497static const NeutronAtom Hg201(80, 201, 0., 0., 0., 0., 0., 7.8);
498static const NeutronAtom Hg202(80, 202, 0., 0., 0., 0., 9.828, 4.89);
499static const NeutronAtom Hg204(80, 204, 0., 0., 0., 0., 0., 0.43);
500static const NeutronAtom Tl(81, 8.776, 0., 9.678, 0.21, 9.89, 3.43);
501static const NeutronAtom Tl203(81, 203, 6.99, 1.06, 6.14, 0.14, 6.28, 11.4);
502static const NeutronAtom Tl205(81, 205, 9.52, -0.242, 11.39, 0.007, 11.4, 0.104);
503static const NeutronAtom Pb(82, 9.405, 0., 11.115, 0.003, 11.118, 0.171);
504static const NeutronAtom Pb204(82, 204, 9.90, 0., 12.3, 0., 12.3, 0.65);
505static const NeutronAtom Pb206(82, 206, 9.22, 0., 10.68, 0., 10.68, 0.03);
506static const NeutronAtom Pb207(82, 207, 9.28, 0.14, 10.82, 0.002, 10.82, 0.699);
507static const NeutronAtom Pb208(82, 208, 9.50, 0., 11.34, 0., 11.34, 0.00048);
508static const NeutronAtom Bi(83, 8.532, 0., 9.148, 0.0084, 9.156, 0.0338);
509static const NeutronAtom Po(84, 0., 0.259, 0., 0., 0., 0.);
510static const NeutronAtom At(85, 0., 0., 0., 0., 0., 0.);
511static const NeutronAtom Rn(86, 0., 0., 0., 0., 12.6, 0.);
512static const NeutronAtom Fr(87, 0., 0., 0., 0., 0., 0.);
513static const NeutronAtom Ra(88, 10.0, 0., 13., 0., 13., 12.8);
514static const NeutronAtom Ac(89, 0., 0., 0., 0., 0., 0.);
515static const NeutronAtom Th(90, 10.31, 0., 13.36, 0., 13.36, 7.37);
516static const NeutronAtom Pa(91, 9.1, 0., 10.4, 0.1, 10.5, 200.6);
517static const NeutronAtom U(92, 8.417, 0., 8.903, 0.005, 8.908, 7.57);
518static const NeutronAtom U233(92, 233, 10.1, NAN, 12.8, 0.1, 12.9,
519 574.7); // (+/-)1.(3.)
520static const NeutronAtom U234(92, 234, 12.4, 0., 19.3, 0., 19.3, 100.1);
521static const NeutronAtom U235(92, 235, 10.47, NAN, 13.78, 0.2, 14,
522 680.9); // (+/-)1.3
523static const NeutronAtom U238(92, 238, 8.402, 0., 8.871, 0., 8.871, 2.68);
524static const NeutronAtom Np(93, 10.55, 0., 14, 0.5, 14.5, 175.9);
525static const NeutronAtom Pu(94, 0., 0., 0., 0., 0., 0.);
526static const NeutronAtom Pu238(94, 238, 14.1, 0., 25.0, 0., 25.0, 558.);
527static const NeutronAtom Pu239(94, 239, 7.7, NAN, 7.5, 0.2, 7.7,
528 1017.3); // (+/-)1.3(1.9)
529static const NeutronAtom Pu240(94, 240, 3.5, 0., 1.54, 0., 1.54, 289.6);
530static const NeutronAtom Pu242(94, 242, 8.1, 0., 8.2, 0., 8.2, 18.5);
531static const NeutronAtom Am(95, 8.3, NAN, 8.7, 0.3, 9.0, 75.3); // (+/-)2.(7.)
532static const NeutronAtom Cm(96, 0., 0., 0., 0., 0., 0.);
533static const NeutronAtom Cm244(96, 244, 9.5, 0., 11.3, 0., 11.3, 16.2);
534static const NeutronAtom Cm246(96, 246, 9.3, 0., 10.9, 0., 10.9, 1.36);
535static const NeutronAtom Cm248(96, 248, 7.7, 0., 7.5, 0., 7.5, 3);
537
539static NeutronAtom ATOMS[] = {
540 H, H1, H2, H3, He, He3, He4, Li, Li6, Li7, Be, B, B10, B11, C, C12,
541 C13, N, N14, N15, O, O16, O17, O18, F, Ne, Ne20, Ne21, Ne22, Na, Mg, Mg24,
542 Mg25, Mg26, Al, Si, Si28, Si29, Si30, P, S, S32, S33, S34, S36, Cl, Cl35, Cl37,
543 Ar, Ar36, Ar38, Ar40, K, K39, K40, K41, Ca, Ca40, Ca42, Ca43, Ca44, Ca46, Ca48, Sc,
544 Ti, Ti46, Ti47, Ti48, Ti49, Ti50, V, V50, V51, Cr, Cr50, Cr52, Cr53, Cr54, Mn, Fe,
545 Fe54, Fe56, Fe57, Fe58, Co, Ni, Ni58, Ni60, Ni61, Ni62, Ni64, Cu, Cu63, Cu65, Zn, Zn64,
546 Zn66, Zn67, Zn68, Zn70, Ga, Ga69, Ga71, Ge, Ge70, Ge72, Ge73, Ge74, Ge76, As, Se, Se74,
547 Se76, Se77, Se78, Se80, Se82, Br, Br79, Br81, Kr, Kr78, Kr80, Kr82, Kr83, Kr84, Kr86, Rb,
548 Rb85, Rb87, Sr, Sr84, Sr86, Sr87, Sr88, Y, Zr, Zr90, Zr91, Zr92, Zr94, Zr96, Nb, Mo,
549 Mo92, Mo94, Mo95, Mo96, Mo97, Mo98, Mo100, Tc, Ru, Ru96, Ru98, Ru99, Ru100, Ru101, Ru102, Ru104,
550 Rh, Pd, Pd102, Pd104, Pd105, Pd106, Pd108, Pd110, Ag, Ag107, Ag109, Cd, Cd106, Cd108, Cd110, Cd111,
551 Cd112, Cd113, Cd114, Cd116, In, In113, In115, Sn, Sn112, Sn114, Sn115, Sn116, Sn117, Sn118, Sn119, Sn120,
552 Sn122, Sn124, Sb, Sb121, Sb123, Te, Te120, Te122, Te123, Te124, Te125, Te126, Te128, Te130, I, Xe,
553 Xe124, Xe126, Xe128, Xe129, Xe130, Xe131, Xe132, Xe134, Xe136, Cs, Ba, Ba130, Ba132, Ba134, Ba135, Ba136,
554 Ba137, Ba138, La, La138, La139, Ce, Ce136, Ce138, Ce140, Ce142, Pr, Nd, Nd142, Nd143, Nd144, Nd145,
555 Nd146, Nd148, Nd150, Pm, Sm, Sm144, Sm147, Sm148, Sm149, Sm150, Sm152, Sm154, Eu, Eu151, Eu153, Gd,
556 Gd152, Gd154, Gd155, Gd156, Gd157, Gd158, Gd160, Tb, Dy, Dy156, Dy158, Dy160, Dy161, Dy162, Dy163, Dy164,
557 Ho, Er, Er162, Er164, Er166, Er167, Er168, Er170, Tm, Yb, Yb168, Yb170, Yb171, Yb172, Yb173, Yb174,
558 Yb176, Lu, Lu175, Lu176, Hf, Hf174, Hf176, Hf177, Hf178, Hf179, Hf180, Ta, Ta180, Ta181, W, W180,
559 W182, W183, W184, W186, Re, Re185, Re187, Os, Os184, Os186, Os187, Os188, Os189, Os190, Os192, Ir,
560 Ir191, Ir193, Pt, Pt190, Pt192, Pt194, Pt195, Pt196, Pt198, Au, Hg, Hg196, Hg198, Hg199, Hg200, Hg201,
561 Hg202, Hg204, Tl, Tl203, Tl205, Pb, Pb204, Pb206, Pb207, Pb208, Bi, Po, At, Rn, Fr, Ra,
562 Ac, Th, Pa, U, U233, U234, U235, U238, Np, Pu, Pu238, Pu239, Pu240, Pu242, Am, Cm,
563 Cm244, Cm246, Cm248};
564
566static const size_t NUM_ATOMS = 371;
567
568bool NeutronAtomEqualsWithNaN(const double left, const double right) {
569 if (left == right)
570 return true;
571 if ((std::isnan)(left) && (std::isnan)(right))
572 return true;
573 return false;
574}
575
581bool operator==(const NeutronAtom &left, const NeutronAtom &right) {
582 if (&left == &right)
583 return true;
584
585 if (left.z_number != right.z_number)
586 return false;
587 if (left.a_number != right.a_number)
588 return false;
589 if (!NeutronAtomEqualsWithNaN(left.coh_scatt_length_real, right.coh_scatt_length_real))
590 return false;
591 if (!NeutronAtomEqualsWithNaN(left.coh_scatt_length_img, right.coh_scatt_length_img))
592 return false;
593 if (!NeutronAtomEqualsWithNaN(left.inc_scatt_length_real, right.inc_scatt_length_real))
594 return false;
595 if (!NeutronAtomEqualsWithNaN(left.inc_scatt_length_img, right.inc_scatt_length_img))
596 return false;
597 if (!NeutronAtomEqualsWithNaN(left.coh_scatt_xs, right.coh_scatt_xs))
598 return false;
599 if (!NeutronAtomEqualsWithNaN(left.inc_scatt_xs, right.inc_scatt_xs))
600 return false;
601 if (!NeutronAtomEqualsWithNaN(left.tot_scatt_xs, right.tot_scatt_xs))
602 return false;
603 if (!NeutronAtomEqualsWithNaN(left.abs_scatt_xs, right.abs_scatt_xs))
604 return false;
605
606 // all of the tests pass
607 return true;
608}
609
615bool operator!=(const NeutronAtom &left, const NeutronAtom &right) { return !(left == right); }
616
622std::ostream &operator<<(std::ostream &out, const NeutronAtom &atom) {
623 out << "coh_real " << atom.coh_scatt_length_real << " coh_img " << atom.coh_scatt_length_img << " inc_real "
624 << atom.inc_scatt_length_real << " inc_img " << atom.inc_scatt_length_img << " coh_xs " << atom.coh_scatt_xs
625 << " inc_xs " << atom.inc_scatt_xs << " tot_xs " << atom.tot_scatt_xs << " abs_xs " << atom.abs_scatt_xs;
626 return out;
627}
628
634bool compareAtoms(const NeutronAtom &left, const NeutronAtom &right) {
635 if (left.z_number == right.z_number) {
636 return (left.a_number < right.a_number);
637 } else {
638 return (left.z_number < right.z_number);
639 }
640}
641
646NeutronAtom operator+(const NeutronAtom &left, const NeutronAtom &right) {
647 // copy left
648 NeutronAtom result(left);
649 // reset the atom information since it is senseless
650 result.a_number = 0;
651 result.z_number = 0;
652
653 // do the math
654 result.coh_scatt_length_real = left.coh_scatt_length_real + right.coh_scatt_length_real;
655 result.coh_scatt_length_img = left.coh_scatt_length_img + right.coh_scatt_length_img;
656 result.inc_scatt_length_real = left.inc_scatt_length_real + right.inc_scatt_length_real;
657 result.inc_scatt_length_img = left.inc_scatt_length_img + right.inc_scatt_length_img;
658 result.coh_scatt_xs = left.coh_scatt_xs + right.coh_scatt_xs;
659 result.inc_scatt_xs = left.inc_scatt_xs + right.inc_scatt_xs;
660 result.tot_scatt_xs = left.tot_scatt_xs + right.tot_scatt_xs;
661 result.abs_scatt_xs = left.abs_scatt_xs + right.abs_scatt_xs;
662 result.tot_scatt_length = left.tot_scatt_length + right.tot_scatt_length;
663 result.coh_scatt_length = left.coh_scatt_length + right.coh_scatt_length;
664 result.inc_scatt_length = left.inc_scatt_length + right.inc_scatt_length;
665
666 return result;
667}
668
673NeutronAtom operator*(const NeutronAtom &left, const double right) {
674 // copy left
675 NeutronAtom result(left);
676 // reset the atom information since it is senseless
677 result.a_number = 0;
678 result.z_number = 0;
679
680 // do the math
681 result.coh_scatt_length_real = left.coh_scatt_length_real * right;
682 result.coh_scatt_length_img = left.coh_scatt_length_img * right;
683 result.inc_scatt_length_real = left.inc_scatt_length_real * right;
684 result.inc_scatt_length_img = left.inc_scatt_length_img * right;
685 result.coh_scatt_xs = left.coh_scatt_xs * right;
686 result.inc_scatt_xs = left.inc_scatt_xs * right;
687 result.tot_scatt_xs = left.tot_scatt_xs * right;
688 result.abs_scatt_xs = left.abs_scatt_xs * right;
689 result.tot_scatt_length = left.tot_scatt_length * right;
690 result.coh_scatt_length = left.coh_scatt_length * right;
691 result.inc_scatt_length = left.inc_scatt_length * right;
692
693 return result;
694}
695
700NeutronAtom operator*(const double left, const NeutronAtom &right) {
701 // the operation is just abelian
702 return right * left;
703}
704
710NeutronAtom getNeutronAtom(const uint16_t z_number, const uint16_t a_number) {
711 NeutronAtom temp(z_number, a_number, NAN, NAN, NAN, NAN, NAN, NAN);
712
713 NeutronAtom *result = std::lower_bound(&(ATOMS[0]), &(ATOMS[NUM_ATOMS]), temp, compareAtoms);
714 if (result == &(ATOMS[NUM_ATOMS]) || result->z_number != z_number || result->a_number != a_number) {
715 std::stringstream msg;
716 msg << "Failed to find a NeutronAtom with z=" << z_number << " and a=" << a_number;
717 throw std::runtime_error(msg.str());
718 }
719
720 return *result;
721}
722
723NeutronAtom getNeutronNoExceptions(const uint16_t z_number, const uint16_t a_number) {
724
725 NeutronAtom temp(z_number, a_number, NAN, NAN, NAN, NAN, NAN,
726 NAN); // set to junk value
727
728 NeutronAtom *result = std::lower_bound(&(ATOMS[0]), &(ATOMS[NUM_ATOMS]), temp, compareAtoms);
729 if (result == &(ATOMS[NUM_ATOMS]) || result->z_number != z_number || result->a_number != a_number) {
730 return temp;
731 } else
732 return *result;
733}
734
735NeutronAtom getNeutronNoExceptions(const NeutronAtom &other) {
736 if (other.z_number == 0) {
737 return NeutronAtom(other);
738 } else {
739 return getNeutronNoExceptions(other.z_number, other.a_number);
740 }
741}
742
743} // namespace Mantid::PhysicalConstants
left
double left
Definition: LineProfile.cpp:80
right
double right
Definition: LineProfile.cpp:81
Mantid::PhysicalConstants
A namespace containing physical constants that are required by algorithms and unit routines.
Definition: Atom.h:14
Mantid::PhysicalConstants::operator!=
MANTID_KERNEL_DLL bool operator!=(const Atom &left, const Atom &right)
Inequality operator overload.
Definition: Atom.cpp:3150
Mantid::PhysicalConstants::calculateScatteringLengths
MANTID_KERNEL_DLL void calculateScatteringLengths(NeutronAtom &atom)
Utility function to calculate scattering lengths from cross-sections.
Definition: NeutronAtom.cpp:27
Mantid::PhysicalConstants::getNeutronNoExceptions
MANTID_KERNEL_DLL NeutronAtom getNeutronNoExceptions(const uint16_t z_number, const uint16_t a_number)
Definition: NeutronAtom.cpp:723
Mantid::PhysicalConstants::getNeutronAtom
MANTID_KERNEL_DLL NeutronAtom getNeutronAtom(const uint16_t z_number, const uint16_t a_number=0)
Retrieve a copy of NeutronAtom.
Definition: NeutronAtom.cpp:710
Mantid::PhysicalConstants::NeutronAtomEqualsWithNaN
bool NeutronAtomEqualsWithNaN(const double left, const double right)
Definition: NeutronAtom.cpp:568
Mantid::PhysicalConstants::compareAtoms
bool compareAtoms(const Atom &left, uint16_t a_number)
Compare two atoms.
Definition: Atom.cpp:3160
Mantid::PhysicalConstants::ATOMS
static std::array< tcb::span< Atom >, 96 > ATOMS
Definition: Atom.cpp:3068
Mantid::PhysicalConstants::operator*
MANTID_KERNEL_DLL NeutronAtom operator*(const NeutronAtom &left, const double right)
Multiplying a NeutronAtom by a number sets a_number=z_number=0 and multiplies all of the scattering i...
Definition: NeutronAtom.cpp:673
Mantid::PhysicalConstants::operator<<
MANTID_KERNEL_DLL std::ostream & operator<<(std::ostream &out, const Atom &atom)
Stream operator overload.
Definition: Atom.cpp:3152
Mantid::PhysicalConstants::operator+
MANTID_KERNEL_DLL NeutronAtom operator+(const NeutronAtom &left, const NeutronAtom &right)
Adding two NeutronAtoms together sets a_number=z_number=0 and adds all of the scattering information.
Definition: NeutronAtom.cpp:646
Mantid::PhysicalConstants::NUM_ATOMS
static const size_t NUM_ATOMS
The total number of atoms in the array.
Definition: NeutronAtom.cpp:566
Mantid::PhysicalConstants::operator==
MANTID_KERNEL_DLL bool operator==(const Atom &left, const Atom &right)
Equality operator overload.
Definition: Atom.cpp:3128
std
STL namespace.
Mantid::PhysicalConstants::NeutronAtom
Structure to store neutronic scattering information for the various elements.
Definition: NeutronAtom.h:22
Mantid::PhysicalConstants::NeutronAtom::coh_scatt_length_real
double coh_scatt_length_real
The real part of the coherent scattering length in fm.
Definition: NeutronAtom.h:51
Mantid::PhysicalConstants::NeutronAtom::tot_scatt_length
double tot_scatt_length
The total scattering length in fm.
Definition: NeutronAtom.h:75
Mantid::PhysicalConstants::NeutronAtom::inc_scatt_length
double inc_scatt_length
The incoherent scattering length in fm.
Definition: NeutronAtom.h:81
Mantid::PhysicalConstants::NeutronAtom::z_number
uint16_t z_number
The atomic number, or number of protons, for the atom.
Definition: NeutronAtom.h:44
Mantid::PhysicalConstants::NeutronAtom::coh_scatt_length
double coh_scatt_length
The coherent scattering length in fm.
Definition: NeutronAtom.h:78
Mantid::PhysicalConstants::NeutronAtom::coh_scatt_length_img
double coh_scatt_length_img
The imaginary part of the coherent scattering length in fm.
Definition: NeutronAtom.h:54
Mantid::PhysicalConstants::NeutronAtom::inc_scatt_length_img
double inc_scatt_length_img
The imaginary part of the incoherent scattering length in fm.
Definition: NeutronAtom.h:60
Mantid::PhysicalConstants::NeutronAtom::NeutronAtom
NeutronAtom()
DO NOT USE THIS! This constructor generates a complete garbage NeutronAtom that is only available to ...
Definition: NeutronAtom.cpp:132
Mantid::PhysicalConstants::NeutronAtom::inc_scatt_xs
double inc_scatt_xs
The incoherent scattering cross section in barns.
Definition: NeutronAtom.h:66
Mantid::PhysicalConstants::NeutronAtom::tot_scatt_xs
double tot_scatt_xs
The total scattering cross section in barns.
Definition: NeutronAtom.h:69
Mantid::PhysicalConstants::NeutronAtom::abs_scatt_xs
double abs_scatt_xs
The absorption cross section for 2200m/s neutrons in barns.
Definition: NeutronAtom.h:72
Mantid::PhysicalConstants::NeutronAtom::inc_scatt_length_real
double inc_scatt_length_real
The real part of the incoherent scattering length in fm.
Definition: NeutronAtom.h:57
Mantid::PhysicalConstants::NeutronAtom::coh_scatt_xs
double coh_scatt_xs
The coherent scattering cross section in barns.
Definition: NeutronAtom.h:63
Mantid::PhysicalConstants::NeutronAtom::operator=
NeutronAtom & operator=(const NeutronAtom &other)
Definition: NeutronAtom.cpp:107
Mantid::PhysicalConstants::NeutronAtom::ReferenceLambda
static const double ReferenceLambda
The reference wavelength value for absorption cross sections.
Definition: NeutronAtom.h:25
Mantid::PhysicalConstants::NeutronAtom::a_number
uint16_t a_number
The total number of protons and neutrons, or mass number, for the atom for isotopic averages this is ...
Definition: NeutronAtom.h:48
Generated on Tue Jan 3 2023 11:57:51 for Mantid by doxygen 1.9.5