matrix.h
Go to the documentation of this file.
00001 /********************************************************************** 00002 matrix.h - Operations on arbitrary-sized matrix. 00003 00004 Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc. 00005 Some portions Copyright (C) 2001-2005 by Geoffrey R. Hutchison 00006 00007 This file is part of the Open Babel project. 00008 For more information, see <http://openbabel.org/> 00009 00010 This program is free software; you can redistribute it and/or modify 00011 it under the terms of the GNU General Public License as published by 00012 the Free Software Foundation version 2 of the License. 00013 00014 This program is distributed in the hope that it will be useful, 00015 but WITHOUT ANY WARRANTY; without even the implied warranty of 00016 MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 00017 GNU General Public License for more details. 00018 ***********************************************************************/ 00019 00020 #ifndef OB_MATRIX_H 00021 #define OB_MATRIX_H 00022 #include <openbabel/babelconfig.h> 00023 #include <vector> 00024 #include <math.h> 00025 00026 namespace OpenBabel 00027 { 00028 00029 /* 00030 * vector<vector<double> > m : m[row][col] gives appropriate row/col entry 00031 * double **m : m[row][col] gives appropriate row/col entry 00032 * double *m : m[(row * numCols) + col] gives appropriate row/col entry 00033 */ 00034 00035 void print_matrix(std::vector<std::vector<double> > &m); 00036 void print_matrix_f (double *m, int rows, int cols); 00037 void print_matrix_ff(double **m, int rows, int cols); 00038 00039 bool mult_matrix(std::vector<std::vector<double> > &c, std::vector<std::vector<double> > &a, std::vector<std::vector<double> > &b); 00040 bool mult_matrix_f (double *c, double *a, double *b, int rows, int cols); 00041 bool mult_matrix_ff(double **c, double **a, double **b, int rows, int cols); 00042 00043 bool invert_matrix(std::vector<std::vector<double> > &m, double &det); 00044 bool invert_matrix_f (double *m, double &det, int rows, int cols); 00045 bool invert_matrix_ff(double **m, double &det, int rows, int cols); 00046 00047 bool convert_matrix_f (std::vector<std::vector<double> > &src, double *dst); 00048 bool convert_matrix_ff(std::vector<std::vector<double> > &src, double **dst); 00049 bool convert_matrix_f (double *src, std::vector<std::vector<double> > &dst, int rows, int cols); 00050 bool convert_matrix_ff(double **src, std::vector<std::vector<double> > &dst, int rows, int cols); 00051 bool convert_matrix_ff_f(double **src, double *dst, int rows, int cols); 00052 bool convert_matrix_f_ff(double *src, double **dst, int rows, int cols); 00053 00054 } 00055 00056 #endif // OB_MATRIX_H 00057
