nbe.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

/* nbe.cc */

#include <math.h>

#ifdef sgi
    #include <stdio.h>
    #include "nbe.h"
#else
    extern "C"
    {
	#include <stdio.h>
	#include "nbe.h"
    }
#endif


#ifdef NOSQRT

/*  ACCELERATED NON SQUARE-ROOTING VERSION;
     *  Look-up internal non-bond energy based on square-of-the-distance,
     *  in square Angstroms. This saves a square-root operation for each
     *  non-bonded interaction.
     */

#define        LookUpProc(i)        sqrt( index_to_SqAng( i ) )

#else

/*  SQUARE-ROOTING VERSION;
     *  Look-up internal non-bond energy based on distance,
     *  in Angstroms.
     */

#define        LookUpProc(i)        index_to_Ang( i )

#endif

extern FILE *logFile;

void nbe( char atm_typ_str[ATOM_MAPS],
	  float e_internal[NEINT][ATOM_MAPS][ATOM_MAPS],
	  int num_atm_maps )

{
 
    static int NUMPTS = 640;
    register int i = 0;
    register int j = 0;
    register int k = 0;
    float r = 0.;

    pr( logFile,"SUMMARY OF PAIRWISE-ATOMIC NON-BONDED INTERNAL ENERGIES\n" );
    pr( logFile,"________________________________________________________\n\n");
    pr( logFile,"Clamp pairwise-atomic interaction energies at:\t%.2f\n", EINTCLAMP );
 
    pr( logFile, "    \t\n r  \tLook-up\t" );
    for ( i = 0; i < num_atm_maps; i++) {
	for ( j = i; j < num_atm_maps; j++) {
	    pr( logFile, "  E    " );
	}
    }
    pr( logFile, "\n /Ang\tIndex\t" );
    for ( i = 0; i < num_atm_maps; i++) {
	for ( j = i; j < num_atm_maps; j++) {
	    pr( logFile, "   %c,%c ", atm_typ_str[i], atm_typ_str[j] );
	}
    }
    pr( logFile, "\n______\t_____\t" );
    for ( i = 0; i < num_atm_maps; i++) {
	for ( j = i; j < num_atm_maps; j++) {
	    pr( logFile, " ______" );
	}
    }
    pr( logFile, "\n" );
    for ( k = 10;  k <= NUMPTS;  k += 10 ) {
	r = LookUpProc( k );
	pr( logFile, "%6.3f\t%5d\t", r, k );
	for ( i = 0;  i < num_atm_maps; i++) {
	    for ( j = i;  j < num_atm_maps; j++) {
		pr( logFile, "%7.2f", e_internal[k][j][i] );
	    } /*  j  */
	} /*  i  */
	pr( logFile, "\n" );
    } /*  k  */
    flushLog;
}
/* EOF */