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tim |
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/********************************************************************** |
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matrix.h - Operations on arbitrary-sized matrix. |
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Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc. |
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Some portions Copyright (C) 2001-2005 by Geoffrey R. Hutchison |
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This file is part of the Open Babel project. |
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For more information, see <http://openbabel.sourceforge.net/> |
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This program is free software; you can redistribute it and/or modify |
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it under the terms of the GNU General Public License as published by |
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the Free Software Foundation version 2 of the License. |
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This program is distributed in the hope that it will be useful, |
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but WITHOUT ANY WARRANTY; without even the implied warranty of |
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MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
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GNU General Public License for more details. |
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***********************************************************************/ |
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#ifndef OB_MATRIX_H |
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#define OB_MATRIX_H |
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gezelter |
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#include "config.h" |
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tim |
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#include <vector> |
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#include <math.h> |
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namespace OpenBabel |
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{ |
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/* |
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* vector<vector<double> > m : m[row][col] gives appropriate row/col entry |
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* double **m : m[row][col] gives appropriate row/col entry |
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* double *m : m[(row * numCols) + col] gives appropriate row/col entry |
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*/ |
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void print_matrix(std::vector<std::vector<double> > &m); |
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void print_matrix_f (double *m, int rows, int cols); |
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void print_matrix_ff(double **m, int rows, int cols); |
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bool mult_matrix(std::vector<std::vector<double> > &c, std::vector<std::vector<double> > &a, std::vector<std::vector<double> > &b); |
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bool mult_matrix_f (double *c, double *a, double *b, int rows, int cols); |
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bool mult_matrix_ff(double **c, double **a, double **b, int rows, int cols); |
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bool invert_matrix(std::vector<std::vector<double> > &m, double &det); |
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bool invert_matrix_f (double *m, double &det, int rows, int cols); |
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bool invert_matrix_ff(double **m, double &det, int rows, int cols); |
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bool convert_matrix_f (std::vector<std::vector<double> > &src, double *dst); |
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bool convert_matrix_ff(std::vector<std::vector<double> > &src, double **dst); |
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bool convert_matrix_f (double *src, std::vector<std::vector<double> > &dst, int rows, int cols); |
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bool convert_matrix_ff(double **src, std::vector<std::vector<double> > &dst, int rows, int cols); |
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bool convert_matrix_ff_f(double **src, double *dst, int rows, int cols); |
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bool convert_matrix_f_ff(double *src, double **dst, int rows, int cols); |
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} |
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#endif // OB_MATRIX_H |
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//! \file matrix.h |
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//! \brief Operations on arbitrary-sized matrix. |
