include/gmx_matrix.h

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  38
  39 #ifndef _gmx_matrix_h
  40 #define _gmx_matrix_h
  41
  42 #include <stdio.h>
  43 #include "visibility.h"
  44
  45 double **alloc_matrix(int n,int m);
  46
  47 GMX_LIBGMX_EXPORT
  48 void free_matrix(double **a,int n);
  49
  50 void matrix_multiply(FILE *fp,int n,int m,double **x,double **y,double **z);
  51
  52 /* Return 0 if OK or row number where inversion failed otherwise. */
  53 int matrix_invert(FILE *fp,int n,double **a);
  54
  55 GMX_LIBGMX_EXPORT
  56 double multi_regression(FILE *fp,int ny,double *y,
  57                                int nx,double **xx,double *a0);
  58 /* Perform a regression analysis to fit
  59  * y' = a0[0] xx[0] + a0[1] xx[1] ... + a0[nx-1] xx[nx-1]
  60  * with ny data points in each vector.
  61  * The coefficients are returned in vector a0.
  62  * The return value of the function is the chi2 value:
  63  * sum_{j=0}^{ny-1} (y[j] - y'[j])^2
  64  * If fp is not NULL debug information will be written to it.
  65  */
  66
  67 #endif