1 /* -*- mode: c; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4; c-file-style: "stroustrup"; -*-
2 * $Id: gmx_matrix.h,v 1.2 2008/11/26 11:06:21 spoel Exp $
4 * This source code is part of
8 * GROningen MAchine for Chemical Simulations
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34 * Groningen Machine for Chemical Simulation
42 double **alloc_matrix(int n
,int m
);
44 void free_matrix(double **a
,int n
);
46 void matrix_multiply(FILE *fp
,int n
,int m
,double **x
,double **y
,double **z
);
48 /* Return 0 if OK or row number where inversion failed otherwise. */
49 int matrix_invert(FILE *fp
,int n
,double **a
);
51 double multi_regression(FILE *fp
,int ny
,double *y
,
52 int nx
,double **xx
,double *a0
);
53 /* Perform a regression analysis to fit
54 * y' = a0[0] xx[0] + a0[1] xx[1] ... + a0[nx-1] xx[nx-1]
55 * with ny data points in each vector.
56 * The coefficients are returned in vector a0.
57 * The return value of the function is the chi2 value:
58 * sum_{j=0}^{ny-1} (y[j] - y'[j])^2
59 * If fp is not NULL debug information will be written to it.