cdfunc.h

一个很好的分子动力学程序

#ifndef __CDFUNC_H
#define __CDFUNC_H



/*
************************************************************************
DEFINES
************************************************************************
*/
#define FUNC_EXTRAP_CONST_SLOPE  0
#define FUNC_EXTRAP_CONST_VALUE  1
#define FUNC_EXTRAP_ZERO         2
#define FUNC_EXTRAP_UNDEFINED    3

#define FUNC_BOUND_CONST_SLOPE   0
#define FUNC_BOUND_CONST_VALUE   1
#define FUNC_BOUND_ZERO          2
#define FUNC_BOUND_OUTOFRANGE    3

#define FUNC_COMMAND_ERROR 0
#define FUNC_COMMAND_READ  1
#define FUNC_COMMAND_SCALE 2

#define FUNC_INPUT   0
#define FUNC_OUTPUT  1


/*
************************************************************************
Macros
************************************************************************
*/
/*  Build boundary flag  */
#define MAKE_BOUND_FLAG(INT_EXTRAP, INT_BOUND, EXT_EXTRAP, EXT_BOUND) \
   ( \
   ((INT_EXTRAP)<<6) |  \
   ((INT_BOUND )<<4) |  \
   ((EXT_EXTRAP)<<2) | \
   (EXT_BOUND) \
   )

#define GET_INT_EXTRAP(BOUND_FLAG)   (((BOUND_FLAG) >>6) & 0x03)
#define GET_INT_BOUND(BOUND_FLAG)    (((BOUND_FLAG) >>4) & 0x03)
#define GET_EXT_EXTRAP(BOUND_FLAG)   (((BOUND_FLAG) >>2) & 0x03)
#define GET_EXT_BOUND(BOUND_FLAG)    (((BOUND_FLAG) >>0) & 0x03)


/*
************************************************************************
Type Definitions
************************************************************************
*/

typedef double FunctionCall_t (void *, double);

typedef struct
   {
   int     DataType;
   int     BoundaryType;
   double  InteriorCutoff;
   double  ExteriorCutoff;
   double  InteriorValue;
   double  ExteriorValue;
   double  InteriorSlope;
   double  ExteriorSlope;
   FunctionCall_t   *f0;
   FunctionCall_t   *f1;
   double           *Coeff;
   int     NumCoeff;
   int     Power1;
   int     Power2;
   double  TableFactor;
   double  x0;
   }
   Function_t;


/*
************************************************************************
Function Prototypes
************************************************************************
*/

Function_t *FUNC_CreateNullFunction (void);

int    FUNC_Parse     (Function_t *, char *);

void   FUNC_ParseRead (Function_t *, char *);

void   FUNC_ParseScale(Function_t *, char *);

void   FUNC_Free      (Function_t **Function);

void   FUNC_Scale     (Function_t *F, double Scale, int InOrOut);

double FUNC_GetValue  (Function_t *F, double x);

double FUNC_GetDeriv  (Function_t *F, double x);

double FUNC_GetCutoff (Function_t *F);


#endif