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tim |
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/********************************************************************** |
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matrix.cpp - 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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#include "matrix.hpp" |
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#include "vector3.hpp" |
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using namespace std; |
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namespace OpenBabel |
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{ |
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void print_matrix(std::vector<std::vector<double> > &m) |
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{ |
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unsigned int i,j; |
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for (i = 0; i < m.size(); i++) |
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{ |
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for (j = 0; j < m[i].size(); j++) |
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printf("%5.2f",m[i][j]); |
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printf("\n"); |
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} |
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} |
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void print_matrix_f(double *m, int rows, int cols) |
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{ |
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int i,j,idx; |
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for (i = 0; i < rows; i++) |
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{ |
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idx = i * cols; |
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for (j = 0; j < cols; j++) |
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printf("%5.2f",m[idx+j]); |
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printf("\n"); |
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} |
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} |
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void print_matrix_ff(double **m, int rows, int cols) |
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{ |
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int i,j; |
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for (i = 0; i < rows; i++) |
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{ |
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for (j = 0; j < cols; j++) |
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printf("%5.2f",m[i][j]); |
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printf("\n"); |
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} |
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} |
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bool mult_matrix(std::vector<std::vector<double> > &c, |
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std::vector<std::vector<double> > &a, |
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std::vector<std::vector<double> > &b) |
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{ |
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unsigned int i,j,k; |
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if (a.size() != b.size()) |
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return(false); |
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c.resize(a.size()); |
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for (i = 0; i < a.size(); i++) |
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{ |
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c[i].resize(b[i].size()); |
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for (j = 0; j < b[i].size(); j++) |
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{ |
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c[i][j] = 0.0; |
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for (k = 0; k < a[i].size(); k++) |
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c[i][j] = c[i][j] + a[i][k] * b[k][j]; |
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} |
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} |
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return(true); |
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} |
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bool mult_matrix_f(double *c, double *a, double *b, int rows, int cols) |
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{ |
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int i,j,k,idx; |
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for ( i = 0 ; i < rows ; i++ ) |
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{ |
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idx = i * cols; |
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for ( j = 0; j < cols ; j++ ) |
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{ |
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c[idx+j] = 0.0; |
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for ( k = 0; k < cols ; k++ ) |
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c[idx+j] = c[idx+j] + a[idx+k] * b[(k*cols)+j]; |
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} |
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} |
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return(true); |
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} |
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bool mult_matrix_ff(double **c, double **a, double **b, int rows, int cols) |
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{ |
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int i,j,k; |
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for ( i = 0 ; i < rows ; i++ ) |
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for ( j = 0; j < cols ; j++ ) |
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{ |
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c[i][j] = 0.0; |
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for ( k = 0; k < cols ; k++ ) |
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c[i][j] = c[i][j] + a[i][k] * b[k][j]; |
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} |
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return(true); |
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} |
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bool invert_matrix(std::vector<std::vector<double> > &mat, double &det) |
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{ |
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int i, j, k, m, n, row = 0, col = 0; |
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double tempo, big, pvt; |
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vector<int> pvt_ind; |
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vector<vector<int> > index; |
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int cols = mat[0].size(); |
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int rows = mat.size(); |
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pvt_ind.resize(mat[0].size()); |
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index.resize(mat.size()); |
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for (i = 0; (unsigned)i < mat.size(); i++) |
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index[i].resize(2); |
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// make sure we have a square matrix |
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// #rows == #cols; |
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if (cols != rows) |
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{ |
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det = 0.0; |
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return(false); |
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} |
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det = 1.0; |
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for (i = 0; i < cols; i++) |
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pvt_ind[i] = rows+1; |
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for (i = 0; i < cols; i++) |
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{ |
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big = 0.0; |
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for (j = 0; j < cols; j++) |
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{ |
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if (pvt_ind[j] != 0) |
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for (k = 0; k < cols; k++) |
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{ |
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if (fabs(big) < fabs(mat[j][k])) |
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{ |
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row = j; |
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col = k; |
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big = mat[j][k]; |
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} |
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} |
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} |
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pvt_ind[col]++; |
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if (row != col) |
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{ |
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det = -det; |
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for (m = 0; m < cols; m++) |
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{ |
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tempo = mat[row][m]; |
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mat[row][m] = mat[col][m]; |
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mat[col][m] = tempo; |
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} |
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} |
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index[i][0] = row; |
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index[i][1] = col; |
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pvt = mat[col][col]; |
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det *= pvt; |
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mat[col][col] = 1.0; |
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for (m = 0; m < cols; m++) |
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mat[col][m] /= pvt; |
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for (n = 0; n < cols; n++) |
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if (n != col) |
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{ |
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tempo = mat[n][col]; |
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mat[n][col] = 0.0; |
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for (m = 0; m < cols; m++) |
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mat[n][m] -= mat[col][m] * tempo; |
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} |
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} |
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for (i = 0; i < cols; i++) |
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{ |
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m = cols - 1; |
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if (index[m][0] != index[m][1]) |
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{ |
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row = index[m][0]; |
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col = index[m][1]; |
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for (k = 0; k < cols; k++) |
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{ |
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tempo = mat[k][row]; |
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mat[k][row] = mat[k][col]; |
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mat[k][col] = tempo; |
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} |
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} |
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} |
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return(true); |
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} |
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bool invert_matrix_f(double *mat, double &det, int rows, int cols) |
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{ |
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int i, j, k, m, n, row = 0, col = 0, idx1, idx2; |
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double tempo, big, pvt; |
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vector<int> pvt_ind; |
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vector<vector<int> > index; |
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pvt_ind.resize(cols); |
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index.resize(rows); |
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for (i = 0; i < rows; i++) |
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index[i].resize(2); |
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// make sure we have a square matrix |
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// #rows == #cols; |
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if (cols != rows) |
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{ |
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det = 0.0; |
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return(false); |
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} |
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det = 1.0; |
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for (i = 0; i < cols; i++) |
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pvt_ind[i] = rows+1; |
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for (i = 0; i < cols; i++) |
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{ |
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big = 0.0; |
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for (j = 0; j < cols; j++) |
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{ |
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if (pvt_ind[j] != 0) |
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{ |
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idx1 = (j * cols); |
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for (k = 0; k < cols; k++) |
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{ |
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idx2 = idx1 + k; |
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if (fabs(big) < fabs(mat[idx2])) |
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{ |
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row = j; |
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col = k; |
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big = mat[idx2]; |
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} |
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} |
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} |
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} |
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pvt_ind[col]++; |
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if (row != col) |
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{ |
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det = -det; |
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idx1 = row * cols; |
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idx2 = col * cols; |
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for (m = 0; m < cols; m++) |
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{ |
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tempo = mat[idx1+m]; |
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mat[idx1+m] = mat[idx2+m]; |
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mat[idx2+m] = tempo; |
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} |
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} |
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index[i][0] = row; |
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index[i][1] = col; |
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idx1 = (col*cols); |
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pvt = mat[idx1+col]; |
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det *= pvt; |
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mat[idx1+col] = 1.0; |
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for (m = 0; m < cols; m++) |
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mat[idx1+m] /= pvt; |
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for (n = 0; n < cols; n++) |
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if (n != col) |
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{ |
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idx1 = n * cols; |
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tempo = mat[idx1 + col]; |
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mat[idx1 + col] = 0.0; |
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idx2 = col * cols; |
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for (m = 0; m < cols; m++) |
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mat[idx1 + m] -= mat[idx2 + m] * tempo; |
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} |
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} |
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for (i = 0; i < cols; i++) |
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{ |
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m = cols - 1; |
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if (index[m][0] != index[m][1]) |
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{ |
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row = index[m][0]; |
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col = index[m][1]; |
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for (k = 0; k < cols; k++) |
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{ |
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idx1 = (k * cols); |
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idx2 = idx1 + col; |
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idx1 += row; |
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tempo = mat[idx1]; |
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mat[idx1] = mat[idx2]; |
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mat[idx2] = tempo; |
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} |
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} |
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} |
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return(true); |
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} |
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bool invert_matrix_ff(double **mat, double &det, int rows, int cols) |
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{ |
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int i, j, k, m, n, row = 0, col = 0; |
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double tempo, big, pvt; |
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vector<int> pvt_ind; |
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vector<vector<int> > index; |
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pvt_ind.resize(cols); |
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index.resize(rows); |
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for (i = 0; i < rows; i++) |
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index[i].resize(2); |
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// make sure we have a square matrix |
| 346 |
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// #rows == #cols; |
| 347 |
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if (cols != rows) |
| 348 |
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{ |
| 349 |
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det = 0.0; |
| 350 |
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return(false); |
| 351 |
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} |
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det = 1.0; |
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| 355 |
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for (i = 0; i < cols; i++) |
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pvt_ind[i] = rows+1; |
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for (i = 0; i < cols; i++) |
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{ |
| 360 |
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big = 0.0; |
| 361 |
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for (j = 0; j < cols; j++) |
| 362 |
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{ |
| 363 |
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if (pvt_ind[j] != 0) |
| 364 |
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for (k = 0; k < cols; k++) |
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{ |
| 366 |
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if (fabs(big) < fabs(mat[j][k])) |
| 367 |
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{ |
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row = j; |
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col = k; |
| 370 |
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big = mat[j][k]; |
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} |
| 372 |
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} |
| 373 |
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} |
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pvt_ind[col]++; |
| 376 |
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if (row != col) |
| 377 |
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{ |
| 378 |
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det = -det; |
| 379 |
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for (m = 0; m < cols; m++) |
| 380 |
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{ |
| 381 |
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tempo = mat[row][m]; |
| 382 |
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mat[row][m] = mat[col][m]; |
| 383 |
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mat[col][m] = tempo; |
| 384 |
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} |
| 385 |
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} |
| 386 |
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| 387 |
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index[i][0] = row; |
| 388 |
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index[i][1] = col; |
| 389 |
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pvt = mat[col][col]; |
| 390 |
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det *= pvt; |
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| 392 |
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mat[col][col] = 1.0; |
| 393 |
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| 394 |
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for (m = 0; m < cols; m++) |
| 395 |
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mat[col][m] /= pvt; |
| 396 |
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| 397 |
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for (n = 0; n < cols; n++) |
| 398 |
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if (n != col) |
| 399 |
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{ |
| 400 |
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tempo = mat[n][col]; |
| 401 |
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mat[n][col] = 0.0; |
| 402 |
|
|
for (m = 0; m < cols; m++) |
| 403 |
|
|
mat[n][m] -= mat[col][m] * tempo; |
| 404 |
|
|
} |
| 405 |
|
|
} |
| 406 |
|
|
|
| 407 |
|
|
for (i = 0; i < cols; i++) |
| 408 |
|
|
{ |
| 409 |
|
|
m = cols - 1; |
| 410 |
|
|
if (index[m][0] != index[m][1]) |
| 411 |
|
|
{ |
| 412 |
|
|
row = index[m][0]; |
| 413 |
|
|
col = index[m][1]; |
| 414 |
|
|
for (k = 0; k < cols; k++) |
| 415 |
|
|
{ |
| 416 |
|
|
tempo = mat[k][row]; |
| 417 |
|
|
mat[k][row] = mat[k][col]; |
| 418 |
|
|
mat[k][col] = tempo; |
| 419 |
|
|
} |
| 420 |
|
|
} |
| 421 |
|
|
} |
| 422 |
|
|
|
| 423 |
|
|
return(true); |
| 424 |
|
|
} |
| 425 |
|
|
|
| 426 |
|
|
bool convert_matrix_f(std::vector<std::vector<double> > &src, double *dst) |
| 427 |
|
|
{ |
| 428 |
|
|
unsigned int i, j, idx = 0; |
| 429 |
|
|
|
| 430 |
|
|
for ( i = 0 ; i < src.size() ; i++ ) |
| 431 |
|
|
for ( j = 0 ; j < src[i].size() ; j++ ) |
| 432 |
|
|
dst[idx++] = src[i][j]; |
| 433 |
|
|
|
| 434 |
|
|
return true; |
| 435 |
|
|
} |
| 436 |
|
|
|
| 437 |
|
|
bool convert_matrix_ff(std::vector<std::vector<double> > &src, double **dst) |
| 438 |
|
|
{ |
| 439 |
|
|
unsigned int i, j; |
| 440 |
|
|
|
| 441 |
|
|
for ( i = 0 ; i < src.size() ; i++ ) |
| 442 |
|
|
for ( j = 0 ; j < src[i].size() ; j++ ) |
| 443 |
|
|
dst[i][j] = src[i][j]; |
| 444 |
|
|
|
| 445 |
|
|
return true; |
| 446 |
|
|
} |
| 447 |
|
|
|
| 448 |
|
|
bool convert_matrix_f(double *src, std::vector<std::vector<double> > &dst, |
| 449 |
|
|
int rows, int cols) |
| 450 |
|
|
{ |
| 451 |
|
|
int i, j, idx; |
| 452 |
|
|
|
| 453 |
|
|
dst.resize(rows); |
| 454 |
|
|
for ( i = 0 ; i < rows ; i++ ) |
| 455 |
|
|
{ |
| 456 |
|
|
idx = i * cols; |
| 457 |
|
|
dst[i].resize(cols); |
| 458 |
|
|
for ( j = 0 ; j < cols ; j++ ) |
| 459 |
|
|
dst[i][j] = src[idx+j]; |
| 460 |
|
|
} |
| 461 |
|
|
|
| 462 |
|
|
return true; |
| 463 |
|
|
} |
| 464 |
|
|
|
| 465 |
|
|
bool convert_matrix_ff(double **src, std::vector<std::vector<double> > &dst, |
| 466 |
|
|
int rows, int cols) |
| 467 |
|
|
{ |
| 468 |
|
|
int i, j; |
| 469 |
|
|
|
| 470 |
|
|
dst.resize(rows); |
| 471 |
|
|
for ( i = 0 ; i < rows ; i++ ) |
| 472 |
|
|
{ |
| 473 |
|
|
dst[i].resize(cols); |
| 474 |
|
|
for ( j = 0 ; j < cols ; j++ ) |
| 475 |
|
|
dst[i][j] = src[i][j]; |
| 476 |
|
|
} |
| 477 |
|
|
|
| 478 |
|
|
return true; |
| 479 |
|
|
} |
| 480 |
|
|
|
| 481 |
|
|
bool convert_matrix_f_ff(double *src, double **dst, int rows, int cols) |
| 482 |
|
|
{ |
| 483 |
|
|
int i, j, idx; |
| 484 |
|
|
|
| 485 |
|
|
for ( i = 0 ; i < rows ; i++ ) |
| 486 |
|
|
{ |
| 487 |
|
|
idx = i * cols; |
| 488 |
|
|
for ( j = 0 ; j < cols ; j++ ) |
| 489 |
|
|
dst[i][j] = src[idx+j]; |
| 490 |
|
|
} |
| 491 |
|
|
|
| 492 |
|
|
return true; |
| 493 |
|
|
} |
| 494 |
|
|
|
| 495 |
|
|
bool convert_matrix_ff_f(double **src, double *dst, int rows, int cols) |
| 496 |
|
|
{ |
| 497 |
|
|
int i, j, idx; |
| 498 |
|
|
|
| 499 |
|
|
for ( i = 0 ; i < rows ; i++ ) |
| 500 |
|
|
{ |
| 501 |
|
|
idx = i * cols; |
| 502 |
|
|
for ( j = 0 ; j < cols ; j++ ) |
| 503 |
|
|
dst[idx+j] = src[i][j]; |
| 504 |
|
|
} |
| 505 |
|
|
|
| 506 |
|
|
return true; |
| 507 |
|
|
} |
| 508 |
|
|
|
| 509 |
|
|
} // end namespace OpenBabel |
| 510 |
|
|
|
| 511 |
|
|
//! \file matrix.cpp |
| 512 |
|
|
//! \brief Operations on arbitrary-sized matrix. |
| 513 |
|
|
|
