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/********************************************************************** |
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matrix.cpp - Operations on arbitrary-sized matrix. |
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|
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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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|
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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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|
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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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|
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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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|
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#include "matrix.hpp" |
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#include "vector3.hpp" |
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|
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using namespace std; |
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|
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namespace OpenBabel |
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{ |
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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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|
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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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|
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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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|
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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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|
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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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|
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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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|
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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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|
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if (a.size() != b.size()) |
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return(false); |
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|
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c.resize(a.size()); |
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|
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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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|
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return(true); |
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} |
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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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|
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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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|
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return(true); |
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} |
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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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|
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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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|
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return(true); |
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} |
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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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|
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vector<int> pvt_ind; |
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vector<vector<int> > index; |
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|
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int cols = mat[0].size(); |
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int rows = mat.size(); |
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|
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pvt_ind.resize(mat[0].size()); |
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|
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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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|
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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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|
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det = 1.0; |
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|
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for (i = 0; i < cols; i++) |
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pvt_ind[i] = rows+1; |
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|
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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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|
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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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|
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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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|
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mat[col][col] = 1.0; |
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|
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for (m = 0; m < cols; m++) |
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mat[col][m] /= pvt; |
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|
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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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|
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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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|
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return(true); |
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} |
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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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|
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vector<int> pvt_ind; |
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vector<vector<int> > index; |
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|
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pvt_ind.resize(cols); |
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index.resize(rows); |
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|
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for (i = 0; i < rows; i++) |
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index[i].resize(2); |
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|
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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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|
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det = 1.0; |
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|
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for (i = 0; i < cols; i++) |
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pvt_ind[i] = rows+1; |
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|
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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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|
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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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|
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index[i][0] = row; |
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index[i][1] = col; |
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|
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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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|
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mat[idx1+col] = 1.0; |
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|
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for (m = 0; m < cols; m++) |
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mat[idx1+m] /= pvt; |
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|
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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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|
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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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|
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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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|
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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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|
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return(true); |
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} |
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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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|
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vector<int> pvt_ind; |
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vector<vector<int> > index; |
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|
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pvt_ind.resize(cols); |
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index.resize(rows); |
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|
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for (i = 0; i < rows; i++) |
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index[i].resize(2); |
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|
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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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|
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det = 1.0; |
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|
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for (i = 0; i < cols; i++) |
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pvt_ind[i] = rows+1; |
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|
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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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|
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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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|
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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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|
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mat[col][col] = 1.0; |
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|
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for (m = 0; m < cols; m++) |
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mat[col][m] /= pvt; |
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|
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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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|
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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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|
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return(true); |
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} |
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|
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bool convert_matrix_f(std::vector<std::vector<double> > &src, double *dst) |
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{ |
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unsigned int i, j, idx = 0; |
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|
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for ( i = 0 ; i < src.size() ; i++ ) |
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for ( j = 0 ; j < src[i].size() ; j++ ) |
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dst[idx++] = src[i][j]; |
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|
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return true; |
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} |
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|
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bool convert_matrix_ff(std::vector<std::vector<double> > &src, double **dst) |
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{ |
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unsigned int i, j; |
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|
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for ( i = 0 ; i < src.size() ; i++ ) |
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for ( j = 0 ; j < src[i].size() ; j++ ) |
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dst[i][j] = src[i][j]; |
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|
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return true; |
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} |
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|
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bool convert_matrix_f(double *src, std::vector<std::vector<double> > &dst, |
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int rows, int cols) |
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{ |
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int i, j, idx; |
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|
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dst.resize(rows); |
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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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dst[i].resize(cols); |
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for ( j = 0 ; j < cols ; j++ ) |
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dst[i][j] = src[idx+j]; |
| 460 |
} |
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|
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return true; |
| 463 |
} |
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|
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bool convert_matrix_ff(double **src, std::vector<std::vector<double> > &dst, |
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int rows, int cols) |
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{ |
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int i, j; |
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|
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dst.resize(rows); |
| 471 |
for ( i = 0 ; i < rows ; i++ ) |
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{ |
| 473 |
dst[i].resize(cols); |
| 474 |
for ( j = 0 ; j < cols ; j++ ) |
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dst[i][j] = src[i][j]; |
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} |
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|
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return true; |
| 479 |
} |
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|
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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 |
|
