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Viewing changes to src/elementdata.cpp

Committer: Package Import Robot
Author(s): Daniel Leidert
Date: 2015-05-10 11:28:34 UTC
mfrom: (1.1.10)
Revision ID: package-import@ubuntu.com-20150510112834-7376w30r5uor41vf

Tags: 150205-1

* New upstream release.
* debian/control (Standards-Version): Bumped to 3.9.6.
* debian/copyright: Updated.

files added:
src/xmemfile.cpp

src/xmemfile.h

files removed:
debian/patches

debian/patches/series

src/3df.cpp

files modified:
README

debian/changelog

debian/control

debian/copyright

src/2df.cpp

src/2df.h

src/3df.h

src/acf.cpp

src/acf.h

src/aggregate.h

src/analysis.h

src/analysisgroup.cpp

src/analysisgroup.h

src/asciiart.cpp

src/asciiart.h

src/atomgroup.cpp

src/atomgroup.h

src/backtrace.cpp

src/backtrace.h

src/base64.cpp

src/base64.h

src/bintools.cpp

src/bintools.h

src/bintree.cpp

src/bintree.h

src/chiral.cpp

src/chiral.h

src/config.h

src/dacf.cpp

src/dacf.h

src/database.cpp

src/database.h

src/df.cpp

src/df.h

src/element.h

src/elementdata.cpp

src/fft.cpp

src/fft.h

src/gather.cpp

src/globalvar.cpp

src/globalvar.h

src/grace.cpp

src/grace.h

src/interface.cpp

src/interface.h

src/internalcoord.cpp

src/internalcoord.h

src/ir.cpp

src/ir.h

src/linalg.cpp

src/linalg.h

src/lmwrapper.cpp

src/lmwrapper.h

src/maintools.cpp

src/maintools.h

src/moltools.cpp

src/moltools.h

src/nbexchange.cpp

src/nbexchange.h

src/nbsearch.cpp

src/nbsearch.h

src/normalcoordinate.cpp

src/normalcoordinate.h

src/normalmode.cpp

src/normalmode.h

src/pdf.cpp

src/pdf.h

src/plproj.cpp

src/plproj.h

src/raman.cpp

src/raman.h

src/random.cpp

src/random.h

src/region.cpp

src/region.h

src/reordyn.cpp

src/reordyn.h

src/revsdf.cpp

src/revsdf.h

src/sdfmap.cpp

src/sdfmap.h

src/spectrum.cpp

src/spectrum.h

src/statistics.cpp

src/statistics.h

src/timestep.cpp

src/timestep.h

src/tools.cpp

src/tools.h

src/travis.cpp

src/travis.h

src/xbytearray.cpp

src/xbytearray.h

src/xdf.cpp

src/xdf.h

src/xdmatrix3.cpp

src/xdmatrix3.h

src/xdoublearray.cpp

src/xdoublearray.h

src/xdvec3array.cpp

src/xdvec3array.h

src/xdvector3.cpp

src/xdvector3.h

src/xdvectorn.cpp

src/xdvectorn.h

src/xfloatarray.cpp

src/xfloatarray.h

src/xintarray.cpp

src/xintarray.h

src/xlongarray.cpp

src/xlongarray.h

src/xmatrix3.cpp

src/xmatrix3.h

src/xobarray.cpp

src/xobarray.h

src/xobject.h

src/xptrarray.cpp

src/xptrarray.h

src/xquaternion.h

src/xstring.cpp

src/xstring.h

src/xvec3array.cpp

src/xvec3array.h

src/xvector3.cpp

src/xvector3.h

src/xwordarray.cpp

src/xwordarray.h

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src/elementdata.cpp

TRAVIS - Trajectory Analyzer and Visualizer

http://www.travis-analyzer.de/

2012-2014 Martin Thomas

2012-2015 Martin Thomas

This file written by Martin Brehm and Philipp di Dio.

void AddElementData()

{

// Element, Ord. Number, Mass, Covalent Radius [pm], VdW Radius [pm], ( Coherent Neutron Scattering Cross Section [barn] )

// 1st Period

AddElement("H", 1, 1.01f, 37.0f, 110.0f, 1.7568f);

AddElement("D", 1, 2.01f, 37.0f, 110.0f);

AddElement("He", 2, 4.00f, 32.0f, 140.0f);

// 2nd Period

AddElement("Li", 3, 6.94f, 134.0f, 182.0f);

AddElement("Be", 4, 9.01f, 90.0f, 153.0f);

AddElement("B", 5, 10.81f, 90.0f, 192.0f);

AddElement("F", 9, 18.99f, 73.0f, 147.0f, 4.017f);

AddElement("Ne", 10, 20.18f, 69.0f, 154.0f);

// 3rd Period

AddElement("Na", 11, 22.99f, 71.0f, 227.0f);

AddElement("Mg", 12, 24.31f, 130.0f, 173.0f);

AddElement("Al", 13, 26.98f, 154.0f, 184.0f);

AddElement("S", 16, 32.06f, 106.0f, 180.0f, 1.0186f);

AddElement("Cl", 17, 35.45f, 102.0f, 175.0f, 11.5257f);

AddElement("Ar", 18, 39.95f, 97.0f, 188.0f);

// 4th Period

AddElement("K", 19, 39.10f, 196.0f, 275.0f);

AddElement("Ca", 20, 40.08f, 174.0f, 231.0f);

AddElement("Sc", 21, 44.96f, 144.0f, 0.0f);

AddElement("Ti", 22, 47.90f, 136.0f, 0.0f);

AddElement("V", 23, 50.94f, 125.0f, 0.0f);

AddElement("Ni", 28, 58.71f, 121.0f, 163.0f);

AddElement("Cu", 29, 63.54f, 138.0f, 140.0f);

AddElement("Zn", 30, 65.37f, 131.0f, 139.0f);

AddElement("Ga", 31, 69.72f, 126.0f, 187.0f);

AddElement("Ge", 32, 72.59f, 122.0f, 211.0f);

AddElement("As", 33, 74.92f, 121.0f, 185.0f);

AddElement("Br", 35, 79.91f, 114.0f, 185.0f);

AddElement("Kr", 36, 83.80f, 110.0f, 202.0f);

// 5th Period

AddElement("Rb", 37, 85.47f, 211.0f, 303.0f);

100

AddElement("Sr", 38, 87.62f, 192.0f, 249.0f);

101

102

AddElement("Y", 39, 88.91f, 162.0f, 0.0f);

103

AddElement("Zr", 40, 91.22f, 148.0f, 0.0f);

104

AddElement("Nb", 41, 92.91f, 137.0f, 0.0f);

109

AddElement("Pd", 46, 106.40f, 131.0f, 163.0f);

110

AddElement("Ag", 47, 107.87f, 153.0f, 172.0f);

111

AddElement("Cd", 48, 112.40f, 148.0f, 158.0f);

112

113

AddElement("In", 49, 114.82f, 144.0f, 193.0f);

114

AddElement("Sn", 50, 118.69f, 141.0f, 217.0f);

100

115

AddElement("Sb", 51, 121.75f, 138.0f, 206.0f);

102

117

AddElement("I", 53, 126.90f, 133.0f, 198.0f);

103

118

AddElement("Xe", 54, 131.30f, 130.0f, 216.0f);

104

119

120

121

// 6th Period

105

122

AddElement("Cs", 55, 132.91f, 225.0f, 343.0f);

106

123

AddElement("Ba", 56, 137.34f, 198.0f, 268.0f);

124

107

125

AddElement("La", 57, 138.91f, 169.0f, 0.0f);

108

126

109

/* Lanthanides */

127

AddElement("Ce", 58, 140.12f, 204.0f, 0.0f);

128

AddElement("Pr", 59, 140.91f, 203.0f, 0.0f);

129

AddElement("Nd", 60, 144.24f, 201.0f, 0.0f);

130

AddElement("Pm", 61, 146.90f, 199.0f, 0.0f);

131

AddElement("Sm", 62, 150.36f, 198.0f, 0.0f);

132

AddElement("Eu", 63, 151.96f, 198.0f, 0.0f);

133

AddElement("Gd", 64, 157.25f, 196.0f, 0.0f);

134

AddElement("Tb", 65, 158.93f, 194.0f, 0.0f);

135

AddElement("Dy", 66, 162.50f, 192.0f, 0.0f);

136

AddElement("Ho", 67, 164.93f, 192.0f, 0.0f);

137

AddElement("Er", 68, 167.26f, 189.0f, 0.0f);

138

AddElement("Tm", 69, 168.93f, 190.0f, 0.0f);

139

AddElement("Yb", 70, 173.05f, 187.0f, 0.0f);

140

AddElement("Lu", 71, 174.97f, 187.0f, 0.0f);

141

110

142

AddElement("Hf", 72, 178.49f, 150.0f, 0.0f);

111

143

AddElement("Ta", 73, 180.95f, 138.0f, 0.0f);

112

144

AddElement("W", 74, 183.85f, 146.0f, 0.0f);

116

148

AddElement("Pt", 78, 195.09f, 138.0f, 0.0f);

117

149

AddElement("Au", 79, 196.97f, 144.0f, 0.0f);

118

150

AddElement("Hg", 80, 200.59f, 149.0f, 0.0f);

151

119

152

AddElement("Tl", 81, 204.37f, 148.0f, 0.0f);

120

153

AddElement("Pb", 82, 207.19f, 146.0f, 0.0f);

121

154

AddElement("Bi", 83, 208.98f, 146.0f, 0.0f);

123

156

AddElement("At", 85, 210.00f, 145.0f, 0.0f);

124

157

AddElement("Rn", 86, 222.00f, 145.0f, 0.0f);

125

158

159

126

160

/* 7th period */

127

AddElement("U", 92, 238.00f, 100.0f, 186.0f);

161

AddElement("Fr", 87, 223.00f, 260.0f, 0.0f);

162

AddElement("Ra", 88, 226.03f, 221.0f, 0.0f);

163

164

AddElement("Ac", 89, 227.00f, 215.0f, 0.0f);

165

166

AddElement("Th", 90, 232.04f, 206.0f, 0.0f);

167

AddElement("Pa", 91, 231.04f, 200.0f, 0.0f);

168

AddElement("U", 92, 238.03f, 196.0f, 0.0f);

169

AddElement("Np", 93, 237.05f, 190.0f, 0.0f);

170

AddElement("Pu", 94, 244.10f, 187.0f, 0.0f);

171

AddElement("Am", 95, 243.10f, 180.0f, 0.0f);

172

AddElement("Cm", 96, 247.10f, 169.0f, 0.0f);

173

AddElement("Bk", 97, 247.10f, 160.0f, 0.0f);

174

AddElement("Cf", 98, 251.10f, 160.0f, 0.0f);

175

AddElement("Es", 99, 254.10f, 160.0f, 0.0f);

176

AddElement("Fm", 100, 257.10f, 160.0f, 0.0f);

177

AddElement("Md", 101, 258.00f, 160.0f, 0.0f);

178

AddElement("No", 102, 259.00f, 160.0f, 0.0f);

179

AddElement("Lr", 103, 260.00f, 160.0f, 0.0f);

128

180

129

181

130

182

// Virtual Atom

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