getrms.cc

c++编写的并行拉马克遗传算法的程序。实现分析对接程序

/* getrms.cc */

#include <math.h>

#ifdef sgi
    #include "getrms.h"
#else
    extern "C"
    {
        #include "getrms.h"
    }
#endif



float getrms ( float Crd[MAX_ATOMS][SPACE], 
	       float CrdRef[MAX_ATOMS][SPACE], 
	       Boole B_symmetry_flag, 
	       int natom, 
	       int type[MAX_ATOMS] )

{
    double sqrSum, sqrMin, dc[SPACE];
    register int i, j, XYZ;

    sqrSum = 0.;

    if (B_symmetry_flag) {
	for (i = 0;  i < natom;  i++) {
	    sqrMin = BIG;
	    for (j = 0;  j < natom;  j++) {		
		if (type[i] == type[j]) {
		    for (XYZ = 0;  XYZ < SPACE;  XYZ++) {
			dc[XYZ]= Crd[i][XYZ] - CrdRef[j][XYZ];
		    } /* XYZ */
		    sqrMin = min( sqhypotenuse(dc[X], dc[Y], dc[Z]), sqrMin );
		}
	    } /*  next j  */
	    sqrSum += sqrMin;
	} /*  next i  */
    } else {
	for (i = 0;  i < natom;  i++) {
	    for (XYZ = 0;  XYZ < SPACE;  XYZ++) {
		dc[XYZ]= Crd[i][XYZ] - CrdRef[i][XYZ];
	    } /* XYZ */
	    sqrSum += sqhypotenuse( dc[X], dc[Y], dc[Z] );
	} /*  next i  */
    }

    return ( sqrt( sqrSum / (double)natom )  );
}
/* EOF */