/* 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 )#endifextern 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 */