/* getInitialState.cc */#include <math.h>#ifdef sgi    #include <stdio.h>    #include <sys/types.h>    #include <sys/times.h>    #include <sys/param.h>    #include <time.h>    #include "getInitialState.h"#else    extern "C"    {        #include <stdio.h>        #include <sys/types.h>        #include <sys/times.h>        #include <sys/param.h>        #include <time.h>        #include "getInitialState.h"    }#endifextern FILE *logFile;extern char *programname;void getInitialState(               float *Addr_e0total,            float e0max,            State *sInit, /* was qtn0[QUAT] and tor0[MAX_TORS] */            State *sMinm, /* was qtnMin[QUAT] and torMin[MAX_TORS] */            State *sLast, /* was qtnLast[QUAT] and torLast[MAX_TORS] */            Boole B_RandomTran0,            Boole B_RandomQuat0,            Boole B_RandomDihe0,            float charge[MAX_ATOMS],            float q1q2[MAX_NONBONDS],            float crd[MAX_ATOMS][SPACE],            float crdpdb[MAX_ATOMS][SPACE],            char  atomstuff[MAX_ATOMS][MAX_CHARS],            float elec[MAX_ATOMS],            float emap[MAX_ATOMS],            float e_internal[NEINT][ATOM_MAPS][ATOM_MAPS],            Boole B_calcIntElec,            float xhi,            float yhi,            float zhi,            float xlo,            float ylo,            float zlo,            float inv_spacing,            float map[MAX_GRID_PTS][MAX_GRID_PTS][MAX_GRID_PTS][MAX_MAPS],            int   natom,            int   Nnb,            int   nonbondlist[MAX_NONBONDS][2],            int   ntor,            int   tlist[MAX_TORS][MAX_ATOMS],            int   type[MAX_ATOMS],            float vt[MAX_TORS][SPACE],            int   irun1,            int   outlev,            int   MaxRetries,            float torsFreeEnergy){    float e0total = 0.;    float e0inter = 0.;    float e0intra = 0.;    float e0min = BIG;    int   retries = 0;    register int i = 0;    Clock  initStart;    Clock  initEnd;    struct tms tms_initStart;    struct tms tms_initEnd;    /* Store time at start of initialization process... */    initStart = times( &tms_initStart );    retries = 0;    do {        /*        ** while e0total, initial energy, is too high,        */        /*        ** Initialize all state variables...        */        if (B_RandomTran0) {            sInit->T.x = random_range( xlo, xhi );            sInit->T.y = random_range( ylo, yhi );            sInit->T.z = random_range( zlo, zhi );            if (outlev > 1) {                pr( logFile, "Random initial translation,  tran0 %.3f %.3f %.3f\n", sInit->T.x, sInit->T.y, sInit->T.z);            }        }/*if*/        if (B_RandomQuat0) {            sInit->Q.nx  = random_range( -1., 1. );            sInit->Q.ny  = random_range( -1., 1. );            sInit->Q.nz  = random_range( -1., 1. );            sInit->Q.ang = Rad( random_range( 0., 360.) );/*convert to radians*/            mkUnitQuat( &(sInit->Q) );            if (outlev > 1) {                pr( logFile, "Random initial quaternion,  quat0 %.3f %.3f %.3f %.1f\n", sInit->Q.nx, sInit->Q.ny, sInit->Q.nz, Deg( sInit->Q.ang ) );            }        }/*if*/        if ( B_RandomDihe0 && (ntor > 0) ) {            if (outlev > 1) {                pr( logFile, "Random initial torsions, ndihe = %d\ndihe0 = ", ntor);            }            sInit->ntor = ntor;            for (i=0; i<ntor; i++) {                sInit->tor[i] = random_range(-180.,180.);                if (outlev > 1) {                    pr( logFile, "%7.2f ", sInit->tor[i] ); /*in degrees*/                }                sInit->tor[i] = Rad( sInit->tor[i] ); /*now in radians*/            }            if (outlev > 1) {                pr( logFile, "\n");            }        }/*if*/        copyState( sMinm, *sInit );        copyState( sLast, *sInit );/* _________________________________________________________________________**** Initialize the automated docking simulation,** _________________________________________________________________________*/        initautodock( atomstuff, crd, crdpdb, xhi, yhi, zhi, xlo, ylo, zlo,             natom, ntor, sInit, tlist, vt, outlev);                e0inter = trilinterp( crd, charge, type, natom, map, inv_spacing, elec, emap, xlo, ylo, zlo );        e0intra = eintcal( nonbondlist, e_internal, crd, type, Nnb, B_calcIntElec, q1q2);        e0total = e0inter + e0intra;        if (e0total < e0min) {            /*            ** This energy is lower so update            ** the initialization minimum-energy state variables,            */            e0min = e0total;            copyState( sMinm, *sInit );        }        if ( (e0total > e0max) && ((!B_RandomTran0)||(!B_RandomQuat0)) ) {            B_RandomTran0 = TRUE;            B_RandomQuat0 = TRUE;        }        ++retries;        if ((retries > 0) && (retries < MaxRetries) &&            (e0total > e0max) && (outlev > 1)) {            pr(logFile, "Initial total energy, e0total = %.3f, too high!\n", e0total);            pr(logFile, "Number of attempts = %d (run %d)\n\n", retries, irun1);            pr(logFile, "Will try again...\n");        } else if (retries >= MaxRetries) {            pr( logFile, "Sorry, too many retries (%d).  Continuing...\n\nWill use the state with the lowest energy found, %.2f\n\n", MaxRetries, e0min);            e0total = e0min;            copyState( sInit, *sMinm );            break;        }        fflush( logFile );    } while ( e0total > e0max );    cnv_state_to_coords( *sInit, vt, tlist, ntor, crdpdb, crd, natom );    e0inter = trilinterp( crd, charge, type, natom, map, inv_spacing, elec, emap, xlo, ylo, zlo );    e0intra = eintcal( nonbondlist, e_internal, crd, type, Nnb, B_calcIntElec, q1q2);    e0total = e0inter + e0intra;    copyState( sMinm, *sInit );    copyState( sLast, *sInit );    prInitialState(e0inter, e0intra, torsFreeEnergy, natom, crd, atomstuff, type, emap, elec, charge);    initEnd = times( &tms_initEnd );    pr(logFile, "Number of initialization attempts = %d (run %d)\n", retries, irun1);    pr(logFile, "Time spent initializing: (Real, CPU, System): ");    timesys( initEnd - initStart, &tms_initStart, &tms_initEnd );    *Addr_e0total = e0total;    fflush( logFile );}/* EOF */