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Viewing changes to src/xmatrix3.cpp

Committer: Package Import Robot
Author(s): Daniel Leidert
Date: 2014-01-18 20:07:16 UTC
mfrom: (1.1.8)
Revision ID: package-import@ubuntu.com-20140118200716-whsmcg7fa1eyqecq

Tags: 140117-1

New upstream release.

files added:
src/plproj.cpp

src/plproj.h

files modified:
Makefile

README

debian/changelog

src/2df.cpp

src/2df.h

src/3df.cpp

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/cluster.cpp

src/cluster.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/fesa.cpp

src/fesa.h

src/ffgen.cpp

src/ffgen.h

src/ffparm.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/kiss_fft.cpp

src/kiss_fft.h

src/kiss_fft_guts.h

src/lmmin.cpp

src/lmmin.h

src/lmwrapper.cpp

src/lmwrapper.h

src/ltspec.cpp

src/ltspec.h

src/maintools.cpp

src/maintools.h

src/microhet.cpp

src/microhet.h

src/moltools.cpp

src/moltools.h

src/nbexchange.cpp

src/nbexchange.h

src/nbsearch.cpp

src/nbsearch.h

src/normalmode.cpp

src/normalmode.h

src/pdf.cpp

src/pdf.h

src/raman.cpp

src/raman.h

src/random.cpp

src/random.h

src/react.cpp

src/react.h

src/region.cpp

src/region.h

src/reordyn.cpp

src/reordyn.h

src/resp.cpp

src/resp.h

src/revsdf.cpp

src/revsdf.h

src/sdengine.cpp

src/sdengine.h

src/spectrum.cpp

src/spectrum.h

src/statistics.cpp

src/statistics.h

src/structurefactor.cpp

src/structurefactor.h

src/thermo.cpp

src/thermo.h

src/timestep.cpp

src/timestep.h

src/tools.cpp

src/tools.h

src/travis.cpp

src/travis.h

src/v_base_wl.cpp

src/v_c_loops.h

src/v_cell.cpp

src/v_cell.h

src/v_common.h

src/v_compute.cpp

src/v_compute.h

src/v_config.h

src/v_container.cpp

src/v_container.h

src/v_container_prd.cpp

src/v_container_prd.h

src/v_pre_container.cpp

src/voroanalysis.cpp

src/voroanalysis.h

src/vorowrapper.cpp

src/vorowrapper.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/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

src/ziggurat.cpp

src/ziggurat.h

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added added

removed removed

src/xmatrix3.cpp

/*****************************************************************************

TRAVIS - Trajectory Analyzer and Visualizer

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

2012-2013 Martin Thomas

This file written by Martin Brehm.

This program is free software: you can redistribute it and/or modify

it under the terms of the GNU General Public License as published by

the Free Software Foundation, either version 3 of the License, or

(at your option) any later version.

This program is distributed in the hope that it will be useful,

but WITHOUT ANY WARRANTY; without even the implied warranty of

MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the

GNU General Public License for more details.

You should have received a copy of the GNU General Public License

along with this program. If not, see <http://www.gnu.org/licenses/>.

*****************************************************************************/

#include "xmatrix3.h"

#include "tools.h"

void CxMatrix3::Dump() const

{

BXIN;

int z/*, z2*/;

for (z=0;z<3;z++)

{

/* for (z2=0;z2<3;z2++)

if ((GetAt(z2,z) < 0) && (GetAt(z2,z) > -0.000000001))

GetAt(z2,z) = 0;*/

mprintf("( %6.3f %6.3f %6.3f )\n",GetAt(0,z),GetAt(1,z),GetAt(2,z));

}

BXOUT;

}

void CxMatrix3::MatUltra(const CxVector3 &vec1, const CxVector3 &vec2)

{

BXIN;

CxMatrix3 mat, mat2;

CxVector3 vectemp, vecx, vecy, vec2n, vectemp2;

/* float mat[3][3], mat2[3][3];

float vectemp[3], vecx[3], vecy[3], vec2n[3], vectemp2[3];*/

float a;

#ifdef DEBUG_MATULTRA

mprintf("\nLinAlg Checker\n\n");

mprintf("Vektor 1: "); vec1.Dump();

mprintf("\nVektor 2: "); vec2.Dump();

#endif

vecx[0] = 1.0f;

vecx[1] = 0.0f;

vecx[2] = 0.0f;

vecy[0] = 0.0f;

vecy[1] = 1.0f;

vecy[2] = 0.0f;

#ifdef DEBUG_MATULTRA

mprintf("\nVektor X: "); vecx.Dump();

mprintf("\nVektor Y: "); vecy.Dump();

#endif

// Zu erst vec1 auf X drehen

vectemp = CrossP(vec1,vecx);

if (vectemp.GetLength() != 0)

{

#ifdef DEBUG_MATULTRA

mprintf("\nDrehachse fuer Vektor1->X: ");

vectemp.Dump();

#endif

vectemp.Normalize();

#ifdef DEBUG_MATULTRA

mprintf("\nNormalisiert: ");

vectemp.Dump();

#endif

a = Angle(vec1,vecx);

#ifdef DEBUG_MATULTRA

mprintf("\nDrehwinkel: %.1f Grad\n",a*180.0/Pi);

#endif

mat.RotMat(vectemp,a);

} else

{

#ifdef DEBUG_MATULTRA

mprintf("\nDer liegt schon auf der X-Achse!");

#endif

mat.Unity();

}

vec2n = mat*vec2;

#ifdef DEBUG_MATULTRA

mprintf("Drehmatrix dafuer:\n"); mat.Dump();

vectemp = mat*vec1;

100

mprintf("\nDamit wird Vektor1 zu "); vectemp.Dump();

101

mprintf("\nUnd Vektor2 zu "); vec2n.Dump();

102

#endif

103

104

if ((vec2-vec1).GetLength() < 0.0001) // vec1 == vec2, nichts in X-Y-Ebene drehen

105

{

106

*this = mat;

107

BXOUT;

108

return;

109

}

110

111

vectemp2[0] = 0;

112

vectemp2[1] = vec2n[1];

113

vectemp2[2] = vec2n[2];

114

115

#ifdef DEBUG_MATULTRA

116

mprintf("\nProjektion von Vektor2n auf YZ-Ebene: ");

117

vectemp2.Dump();

118

#endif

119

120

a = Angle(vectemp2,vecy);

121

122

#ifdef DEBUG_MATULTRA

123

mprintf("\n");

124

#endif

125

126

if (vectemp2.GetLength()==0)

127

{

128

eprintf("\nMatUltra: Error caught.\n");

129

a = (float)Pi/2.0f;

130

}

131

132

if (vec2n[2] > 0)

133

a = -a;

134

135

#ifdef DEBUG_MATULTRA

136

mprintf("\nDrehachse fuer Vektor2->XY: ");

137

vecx.Dump();

138

mprintf("\nDrehwinkel: %.1f Grad\n",a*180.0/Pi);

139

#endif

140

141

mat2.RotMat(vecx,a);

142

143

#ifdef DEBUG_MATULTRA

144

mprintf("Drehmatrix dafuer:\n"); mat2.Dump();

145

vectemp = mat*vec1;

146

vectemp2 = mat2*vectemp;

147

mprintf("\nDamit wird Vektor1 zu "); vectemp2.Dump();

148

vectemp = mat2*vec2n;

149

mprintf("\nUnd Vektor2n zu "); vectemp.Dump();

150

#endif

151

152

*this = mat2*mat;

153

154

#ifdef DEBUG_MATULTRA

155

mprintf("\nMacht diese Gesamtmatrix:\n"); Dump();

156

vectemp = *this*vec1;

157

mprintf("\nDamit wird Vektor 1 von "); vec1.Dump(); mprintf(" zu "); vectemp.Dump();

158

vectemp = *this*vec2;

159

mprintf("\nUnd Vektor 2 wird von "); vec2.Dump(); mprintf(" zu "); vectemp.Dump();

160

mprintf("\n");

161

#endif

162

163

BXOUT;

164

}

165

166

167

void CxMatrix3::Invert()

168

{

169

#define a11 GetAt(0,0)

170

#define a12 GetAt(0,1)

171

#define a13 GetAt(0,2)

172

#define a21 GetAt(1,0)

173

#define a22 GetAt(1,1)

174

#define a23 GetAt(1,2)

175

#define a31 GetAt(2,0)

176

#define a32 GetAt(2,1)

177

#define a33 GetAt(2,2)

178

179

CxMatrix3 t;

180

float det;

181

182

det = a11 * (a33*a22 - a32*a23)

183

- a21 * (a33*a12 - a32*a13)

184

+ a31 * (a23*a12 - a22*a13);

185

186

if (det == 0)

187

{

188

eprintf("CxMatrix3::Invert(): Failed - matrix is singular.\n");

189

return;

190

}

191

192

t.GetAt(0,0) = (a33*a22 - a32*a23);

193

t.GetAt(0,1) = -(a33*a12 - a32*a13);

194

t.GetAt(0,2) = (a23*a12 - a22*a13);

195

t.GetAt(1,0) = -(a33*a21 - a31*a23);

196

t.GetAt(1,1) = (a33*a11 - a31*a13);

197

t.GetAt(1,2) = -(a23*a11 - a21*a13);

198

t.GetAt(2,0) = (a32*a21 - a31*a22);

199

t.GetAt(2,1) = -(a32*a11 - a31*a12);

200

t.GetAt(2,2) = (a22*a11 - a21*a12);

201

202

t *= 1.0f/det;

203

204

*this = t;

205

}

/*****************************************************************************

TRAVIS - Trajectory Analyzer and Visualizer

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

2012-2014 Martin Thomas

This file written by Martin Brehm.

This program is free software: you can redistribute it and/or modify

it under the terms of the GNU General Public License as published by

the Free Software Foundation, either version 3 of the License, or

(at your option) any later version.

This program is distributed in the hope that it will be useful,

but WITHOUT ANY WARRANTY; without even the implied warranty of

MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the

GNU General Public License for more details.

You should have received a copy of the GNU General Public License

along with this program. If not, see <http://www.gnu.org/licenses/>.

*****************************************************************************/

#include "xmatrix3.h"

#include "tools.h"

void CxMatrix3::Dump() const

{

BXIN;

int z/*, z2*/;

for (z=0;z<3;z++)

{

/* for (z2=0;z2<3;z2++)

if ((GetAt(z2,z) < 0) && (GetAt(z2,z) > -0.000000001))

GetAt(z2,z) = 0;*/

mprintf("( %6.3f %6.3f %6.3f )\n",GetAt(0,z),GetAt(1,z),GetAt(2,z));

}

BXOUT;

}

void CxMatrix3::MatUltra(const CxVector3 &vec1, const CxVector3 &vec2)

{

BXIN;

CxMatrix3 mat, mat2;

CxVector3 vectemp, vecx, vecy, vec2n, vectemp2;

/* float mat[3][3], mat2[3][3];

float vectemp[3], vecx[3], vecy[3], vec2n[3], vectemp2[3];*/

float a;

#ifdef DEBUG_MATULTRA

mprintf("\nLinAlg Checker\n\n");

mprintf("Vektor 1: "); vec1.Dump();

mprintf("\nVektor 2: "); vec2.Dump();

#endif

vecx[0] = 1.0f;

vecx[1] = 0.0f;

vecx[2] = 0.0f;

vecy[0] = 0.0f;

vecy[1] = 1.0f;

vecy[2] = 0.0f;

#ifdef DEBUG_MATULTRA

mprintf("\nVektor X: "); vecx.Dump();

mprintf("\nVektor Y: "); vecy.Dump();

#endif

// Zu erst vec1 auf X drehen

vectemp = CrossP(vec1,vecx);

if (vectemp.GetLength() != 0)

{

#ifdef DEBUG_MATULTRA

mprintf("\nDrehachse fuer Vektor1->X: ");

vectemp.Dump();

#endif

vectemp.Normalize();

#ifdef DEBUG_MATULTRA

mprintf("\nNormalisiert: ");

vectemp.Dump();

#endif

a = Angle(vec1,vecx);

#ifdef DEBUG_MATULTRA

mprintf("\nDrehwinkel: %.1f Grad\n",a*180.0/Pi);

#endif

mat.RotMat(vectemp,a);

} else

{

#ifdef DEBUG_MATULTRA

mprintf("\nDer liegt schon auf der X-Achse!");

#endif

mat.Unity();

}

vec2n = mat*vec2;

#ifdef DEBUG_MATULTRA

mprintf("Drehmatrix dafuer:\n"); mat.Dump();

vectemp = mat*vec1;

100

mprintf("\nDamit wird Vektor1 zu "); vectemp.Dump();

101

mprintf("\nUnd Vektor2 zu "); vec2n.Dump();

102

#endif

103

104

if ((vec2-vec1).GetLength() < 0.0001) // vec1 == vec2, nichts in X-Y-Ebene drehen

105

{

106

*this = mat;

107

BXOUT;

108

return;

109

}

110

111

vectemp2[0] = 0;

112

vectemp2[1] = vec2n[1];

113

vectemp2[2] = vec2n[2];

114

115

#ifdef DEBUG_MATULTRA

116

mprintf("\nProjektion von Vektor2n auf YZ-Ebene: ");

117

vectemp2.Dump();

118

#endif

119

120

a = Angle(vectemp2,vecy);

121

122

#ifdef DEBUG_MATULTRA

123

mprintf("\n");

124

#endif

125

126

if (vectemp2.GetLength()==0)

127

{

128

eprintf("\nMatUltra: Error caught.\n");

129

a = (float)Pi/2.0f;

130

}

131

132

if (vec2n[2] > 0)

133

a = -a;

134

135

#ifdef DEBUG_MATULTRA

136

mprintf("\nDrehachse fuer Vektor2->XY: ");

137

vecx.Dump();

138

mprintf("\nDrehwinkel: %.1f Grad\n",a*180.0/Pi);

139

#endif

140

141

mat2.RotMat(vecx,a);

142

143

#ifdef DEBUG_MATULTRA

144

mprintf("Drehmatrix dafuer:\n"); mat2.Dump();

145

vectemp = mat*vec1;

146

vectemp2 = mat2*vectemp;

147

mprintf("\nDamit wird Vektor1 zu "); vectemp2.Dump();

148

vectemp = mat2*vec2n;

149

mprintf("\nUnd Vektor2n zu "); vectemp.Dump();

150

#endif

151

152

*this = mat2*mat;

153

154

#ifdef DEBUG_MATULTRA

155

mprintf("\nMacht diese Gesamtmatrix:\n"); Dump();

156

vectemp = *this*vec1;

157

mprintf("\nDamit wird Vektor 1 von "); vec1.Dump(); mprintf(" zu "); vectemp.Dump();

158

vectemp = *this*vec2;

159

mprintf("\nUnd Vektor 2 wird von "); vec2.Dump(); mprintf(" zu "); vectemp.Dump();

160

mprintf("\n");

161

#endif

162

163

BXOUT;

164

}

165

166

167

void CxMatrix3::Invert()

168

{

169

#define a11 GetAt(0,0)

170

#define a12 GetAt(0,1)

171

#define a13 GetAt(0,2)

172

#define a21 GetAt(1,0)

173

#define a22 GetAt(1,1)

174

#define a23 GetAt(1,2)

175

#define a31 GetAt(2,0)

176

#define a32 GetAt(2,1)

177

#define a33 GetAt(2,2)

178

179

CxMatrix3 t;

180

float det;

181

182

det = a11 * (a33*a22 - a32*a23)

183

- a21 * (a33*a12 - a32*a13)

184

+ a31 * (a23*a12 - a22*a13);

185

186

if (det == 0)

187

{

188

eprintf("CxMatrix3::Invert(): Failed - matrix is singular.\n");

189

return;

190

}

191

192

t.GetAt(0,0) = (a33*a22 - a32*a23);

193

t.GetAt(0,1) = -(a33*a12 - a32*a13);

194

t.GetAt(0,2) = (a23*a12 - a22*a13);

195

t.GetAt(1,0) = -(a33*a21 - a31*a23);

196

t.GetAt(1,1) = (a33*a11 - a31*a13);

197

t.GetAt(1,2) = -(a23*a11 - a21*a13);

198

t.GetAt(2,0) = (a32*a21 - a31*a22);

199

t.GetAt(2,1) = -(a32*a11 - a31*a12);

200

t.GetAt(2,2) = (a22*a11 - a21*a12);

201

202

t *= 1.0f/det;

203

204

*this = t;

205

}

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