/* evaluate_energy.cc */#ifdef sgi    #include "structs.h"    #include "evaluate_energy.h"#else    extern "C"    {	#include "structs.h"        #include "evaluate_energy.h"    }#endifextern FILE *logFile;float evaluate_energy(     float crd[MAX_ATOMS][SPACE],    float charge[MAX_ATOMS],    int   type[MAX_ATOMS],    int   natom,    float map[MAX_GRID_PTS][MAX_GRID_PTS][MAX_GRID_PTS][MAX_MAPS],    float inv_spacing,    float xlo,    float ylo,    float zlo,    int   nonbondlist[MAX_NONBONDS][2],    float e_internal[NEINT][ATOM_MAPS][ATOM_MAPS],    int   Nnb,    Boole B_calcIntElec,    float q1q2[MAX_NONBONDS],    Boole B_isGaussTorCon,    Boole B_isTorConstrained[MAX_TORS],    State now,    Boole B_ShowTorE,    unsigned short US_TorE[MAX_TORS],    unsigned short US_torProfile[MAX_TORS][NTORDIVS]){    float e = 0.;    int   I_tor = 0;    int   indx = 0;    e = quicktrilinterp( crd, charge, type, natom, map,			 	   inv_spacing, xlo, ylo, zlo);    /* pr(logFile,"e(tril)=%10.2f,  ",e); / *###*//*    e += (*Addr_eintra = eintcal( nonbondlist, e_internal, crd, type, Nnb, B_calcIntElec, q1q2) ); */    e += eintcal( nonbondlist, e_internal, crd, type, Nnb, B_calcIntElec, q1q2);    /* pr(logFile,"e(eintcal)=%10.2f\n",e); / *###*/    /*    ** FASTER, LESS ACCURATE  METHOD:    ** (alternative to above line).    **    ** Only bother to calculate internal energy if    ** trilinterp energy is low enough.    **    ** if ( (e = quicktrilinterp( crd, charge, type, natom,    ** map, inv_spacing, xlo,ylo,zlo)) <    ** ENERGY_CUTOFF) {    **   e += (*Addr_eintra = eintcal( nonbondlist,e_internal,    **   crd,type,Nnb,B_calcIntElec,q1q2 ));    ** }    */    if (B_isGaussTorCon) {	for (I_tor = 0; I_tor <= now.ntor; I_tor++) {	    if (B_isTorConstrained[I_tor] == 1) {		indx = Rad2Div( now.tor[I_tor] );		if (B_ShowTorE) {		    e += (float)(US_TorE[I_tor] = US_torProfile[I_tor][indx]);		} else {		    e += (float)US_torProfile[I_tor][indx];		}	    }/*if*/	}/*I_tor*/    }/*if*/    return e;}/* EOF */