src/gromacs/linearalgebra/matrix.h

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  37 #ifndef GMX_LINEARALGEBRA_MATRIX_H
  38 #define GMX_LINEARALGEBRA_MATRIX_H
  39
  40 #include <stdio.h>
  41
  42 #ifdef __cplusplus
  43 extern "C"
  44 {
  45 #endif
  46
  47 double **alloc_matrix(int n, int m);
  48
  49 void free_matrix(double **a);
  50
  51 void matrix_multiply(FILE *fp, int n, int m, double **x, double **y, double **z);
  52
  53 /* Return 0 if OK or row number where inversion failed otherwise. */
  54 int matrix_invert(FILE *fp, int n, double **a);
  55
  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 #ifdef __cplusplus
  68 }
  69 #endif
  70
  71 #endif