trilinterp.h

c++编写的并行拉马克遗传算法的程序。实现分析对接程序

#define ENERGYPENALTY 500.0	/* Energy factor which is multiplied by distance
				   from centre of grid, to penalize atoms
				   outside grid */

#ifndef QUICKTRILINTERP
#define QUICKTRILINTERP
#include "constants.h"
float  quicktrilinterp( CONST_FLOAT tcoord[MAX_ATOMS][SPACE], 
            CONST_FLOAT charge[MAX_ATOMS], 
            CONST_INT   type[MAX_ATOMS], 
            CONST_INT   natom, 
            CONST_FLOAT map[MAX_GRID_PTS][MAX_GRID_PTS][MAX_GRID_PTS][MAX_MAPS],
            CONST_FLOAT inv_spacing, 
            CONST_FLOAT xlo, 
            CONST_FLOAT ylo, 
            CONST_FLOAT zlo );
#endif

#ifndef TRILINTERP
#define TRILINTERP
#include "constants.h"
float  trilinterp(CONST_FLOAT tcoord[MAX_ATOMS][SPACE], 
            CONST_FLOAT charge[MAX_ATOMS], 
            CONST_INT   type[MAX_ATOMS], 
            CONST_INT   natom, 
            CONST_FLOAT map[MAX_GRID_PTS][MAX_GRID_PTS][MAX_GRID_PTS][MAX_MAPS],
            CONST_FLOAT inv_spacing, 
                  float elec[MAX_ATOMS],
                  float evdW[MAX_ATOMS],
            CONST_FLOAT xlo, 
            CONST_FLOAT ylo, 
            CONST_FLOAT zlo );
#endif

#ifndef OUTSIDETRILINTERP
#define OUTSIDETRILINTERP
#include "constants.h"
float  outsidetrilinterp( CONST_FLOAT tcoord[MAX_ATOMS][SPACE], 
            CONST_FLOAT charge[MAX_ATOMS], 
            CONST_INT   type[MAX_ATOMS], 
            CONST_INT   natom, 
            CONST_FLOAT map[MAX_GRID_PTS][MAX_GRID_PTS][MAX_GRID_PTS][MAX_MAPS],
            CONST_FLOAT inv_spacing, 
	    // float elec[MAX_ATOMS],
	    // float emap[MAX_ATOMS],
            CONST_FLOAT xlo, 
            CONST_FLOAT ylo, 
            CONST_FLOAT zlo,
            CONST_FLOAT xhi, 
            CONST_FLOAT yhi, 
            CONST_FLOAT zhi,
            CONST_FLOAT xcen, 
            CONST_FLOAT ycen, 
            CONST_FLOAT zcen );
#endif