/* intnbtable.cc */#include <math.h>#ifdef sgi    #include <stdio.h>    #include <time.h>    #include <sys/types.h>    #include <sys/times.h>    #include "intnbtable.h"#else    extern "C"    {	#include <stdio.h>	#include <time.h>	#include <sys/types.h>	#include <sys/times.h>	#include "intnbtable.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 intnbtable(Boole *P_B_havenbp,	        int *P_a1,	        int *P_a2, 		int num_atm_maps,	        char atm_tyP_str[ATOM_MAPS],	        float cA, 	        float cB, 	        int xA, 	        int xB,                float e_internal[NEINT][ATOM_MAPS][ATOM_MAPS] ) {     /* Local variables: */    Clock  nbeEnd;    Clock  nbeStart;    double dxA;    double dxB;    double rA;    double rB;    double r;    int Ais2B = FALSE;    int Bis2A = FALSE;    register int i;    struct tms tms_nbeEnd;    struct tms tms_nbeStart;    *P_B_havenbp = TRUE;    pr( logFile, "Non-bonded parameters for %c-%c interactions, used in internal energy calculations:\n", atm_tyP_str[*P_a1], atm_tyP_str[*P_a2] );    pr( logFile, "\n             %9.1lf       %9.1lf \n", cA, cB );    pr( logFile, "    E    =  -----------  -  -----------\n");    pr( logFile, "     %c,%c         %2d              %2d\n", atm_tyP_str[*P_a1], atm_tyP_str[*P_a2], xA, xB );    pr( logFile, "                r               r \n\n");    pr( logFile, "Calculating %c-%c interaction energy versus atomic separation (%d data points).\n", atm_tyP_str[*P_a1], atm_tyP_str[*P_a2], NEINT );    flushLog;    nbeStart = times( &tms_nbeStart );    dxA = (double) xA;    dxB = (double) xB;    if (xB == (2*xA)) {	Bis2A = TRUE;	Ais2B = FALSE;    } else if (xA == (2*xB)) {	Ais2B = TRUE;	Bis2A = FALSE;    } else {	Ais2B = FALSE;	Bis2A = FALSE;    }    for ( i = 1;  i < NEINT;  i++ ) { 	r = LookUpProc( i );	if (Bis2A) {	    rA = pow( r, dxA );	    rB = rA * rA;	} else if (Ais2B) {	    rB = pow( r, dxB );	    rA = rB * rB;	} else {	    rA = pow( r, dxA );	    rB = pow( r, dxB );	}	e_internal[i][*P_a1][*P_a2] = e_internal[i][*P_a2][*P_a1] 				    = min( EINTCLAMP, (cA/rA - cB/rB) );    }    nbeEnd = times( &tms_nbeEnd );    pr( logFile, "Time taken: ");    timesys( nbeEnd - nbeStart, &tms_nbeStart, &tms_nbeEnd );    if (++(*P_a2) >= num_atm_maps) {	*P_a2 = ++(*P_a1);    }}/* EOF of intnbtable.c */