[go: up one dir, main page]
Menu ▾ ▴

[r4]: / trunk / src / cdfunc.h  Maximize  Restore  History

Download this file

126 lines (94 with data), 3.3 kB 

  1
  2
  3
  4
  5
  6
  7
  8
  9
 10
 11
 12
 13
 14
 15
 16
 17
 18
 19
 20
 21
 22
 23
 24
 25
 26
 27
 28
 29
 30
 31
 32
 33
 34
 35
 36
 37
 38
 39
 40
 41
 42
 43
 44
 45
 46
 47
 48
 49
 50
 51
 52
 53
 54
 55
 56
 57
 58
 59
 60
 61
 62
 63
 64
 65
 66
 67
 68
 69
 70
 71
 72
 73
 74
 75
 76
 77
 78
 79
 80
 81
 82
 83
 84
 85
 86
 87
 88
 89
 90
 91
 92
 93
 94
 95
 96
 97
 98
 99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
/*

xmd - molecular dynamics for metals and ceramics

By Jonathan Rifkin <jon.rifkin@uconn.edu>

Copyright 1995-2004 Jonathan Rifkin



This program is free software; you can redistribute it and/or

modify it under the terms of the GNU General Public License

as published by the Free Software Foundation; either version 2

of the License, or (at your option) any later version.



This program is distributed in the hope that it will be useful,

but WITHOUT ANY WARRANTY; without even the implied warranty of

MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the

GNU General Public License for more details.



You should have received a copy of the GNU General Public License

along with this program; if not, write to the Free Software

Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA  02111-1307, USA.

*/





#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