cdvect.h

一个很好的分子动力学程序

#ifndef __CDVECT_H
#define __CDVECT_H


/*
------------------------------------------------------------------------
Defines
------------------------------------------------------------------------
*/
#define X 0
#define Y 1
#define Z 2
#define NDIR 3

/*
------------------------------------------------------------------------
Exported function prototypes
------------------------------------------------------------------------
*/
double GetMagnitude  (double v[NDIR]);

void   Normalize     (double v[NDIR]);

double GetDot        (double a[NDIR], double b[NDIR]);

void   Orthogonalize (double a[NDIR], double b[NDIR]);

void   CalcCross     (double c[NDIR], double a[NDIR], double b[NDIR]);

void   TransposeMatrix(double a[NDIR][NDIR]);

void   MatrixVectorMult (double c[NDIR], double a[NDIR][NDIR], double b[NDIR]);

void   MatrixVectorMultN
(double(*)[NDIR], double[NDIR][NDIR], double(*)[NDIR], int);

void   MatrixMatrixMult 
(
double [NDIR][NDIR],
double [NDIR][NDIR],
double [NDIR][NDIR]
);

void MakeRotationMatrix 
(double [NDIR][NDIR], double [NDIR], double [NDIR]);

void CopyMatrix (double [NDIR][NDIR], double [NDIR][NDIR]);

void CopyVector (double [NDIR], double [NDIR]);

void InvertMatrix (double[NDIR][NDIR], double [NDIR][NDIR]);

#endif