/* stateLibrary.cc */#include <math.h>#ifdef sgi    #include <stdio.h>    #include "stateLibrary.h"#else    extern "C"    {        #include <stdio.h>        #include "stateLibrary.h"    }#endifextern FILE *logFile;void initialiseState( State *S ){    register int i;    S->T.x = 0.0;    S->T.y = 0.0;    S->T.z = 0.0;    S->Q.nx = 1.0;    S->Q.ny = 0.0;    S->Q.nz = 0.0;    S->Q.ang = 0.0;    S->Q.x = 1.0;    S->Q.y = 0.0;    S->Q.z = 0.0;    S->Q.w = 0.0;    S->Q.qmag = 1.0;    S->ntor = 0;    for (i = 0; i  < MAX_TORS;  i++ ) {        S->tor[i] = 0.0;    }}void copyState( State *D,  /* Destination -- copy to here */                    State  S ) /* Source      -- copy this.   */{    register int i;            D->T.x    = S.T.x;    D->T.y    = S.T.y;    D->T.z    = S.T.z;        D->Q.nx   = S.Q.nx;    D->Q.ny   = S.Q.ny;    D->Q.nz   = S.Q.nz;    D->Q.ang  = S.Q.ang;    D->Q.x    = S.Q.x;    D->Q.y    = S.Q.y;    D->Q.z    = S.Q.z;    D->Q.w    = S.Q.w;    D->Q.qmag = S.Q.qmag;     D->ntor   = S.ntor;     for ( i=0; i < S.ntor; i++ ) {            D->tor[i] = S.tor[i];    }}void printState( FILE *fp,                  State S,                  int detail ){    register int i;    float torDegTmp;    switch( detail ) {        case 2:        default:            (void)fprintf( fp, "\nSTATE VARIABLES:\n________________\n\n" );            (void)fprintf( fp, "Translation x,y,z         = %.3f %.3f %.3f\n", S.T.x, S.T.y, S.T.z );            S.Q.ang = WrpRad( ModRad( S.Q.ang ));            (void)fprintf( fp, "Quaternion nx,ny,nz,angle = %.3f %.3f %.3f %.3f\n", S.Q.nx, S.Q.ny, S.Q.nz, S.Q.ang );            (void)fprintf( fp, "Quaternion x,y,z,w        = %.3f %.3f %.3f %.3f\n", S.Q.x, S.Q.y, S.Q.z, S.Q.w );            //(void)fprintf( fp, "Quaternion qmag           = %.3f\n", S.Q.qmag );            (void)fprintf( fp, "Number of Torsions        = %d\n", S.ntor );            if (S.ntor > 0) {                (void)fprintf( fp, "Torsions (degrees)        =");                for (i=0; i<S.ntor; i++) {                    S.tor[i] = WrpRad( ModRad( S.tor[i] ) );                }                for (i=0; i<S.ntor; i++) {                    torDegTmp = Deg( S.tor[i] );                    torDegTmp = ModDeg( torDegTmp );                    torDegTmp = WrpDeg( torDegTmp );                    pr( fp, " %.2f%c", torDegTmp, (i==(S.ntor-1) ? '.' : ','));                    //if ((B_isTorConstrained[i] == 1) && B_ShowTorE) {                        //pr( fp, ", Energetic penalty = %uhd\n", US_TorE[i]);                    //} else {                        //pr( fp, "\n");                    //}                }            }            (void)fprintf( fp, "\n\n");            break;        case 0:            writeState(fp,S);            break;    }}void writeState( FILE *fp, State S ){    register int i;    float torDegTmp;    (void)fprintf( fp, "State= " );    (void)fprintf( fp, "%.3f %.3f %.3f  ", S.T.x, S.T.y, S.T.z );        S.Q.ang = WrpRad( ModRad( S.Q.ang ));    (void)fprintf( fp, "%.3f %.3f %.3f %.3f  ", S.Q.x, S.Q.y, S.Q.z, S.Q.w );    if (S.ntor > 0) {        for (i=0; i<S.ntor; i++) {            S.tor[i] = WrpRad( ModRad( S.tor[i] ) );        }        for (i=0; i<S.ntor; i++) {            torDegTmp = Deg( S.tor[i] );            torDegTmp = ModDeg( torDegTmp );            torDegTmp = WrpDeg( torDegTmp );            pr( fp, " %.2f%c", torDegTmp, (i==(S.ntor-1) ? '.' : ','));        }    }    (void)fprintf( fp, "\n");}int checkState(State *D){    register int i;    int retval = 1;            if (ISNAN(D->T.x)) {        (void)fprintf(logFile,"checkState: (NaN) detected in x translation\n");        retval = 0;    }    if (ISNAN(D->T.y)) {        (void)fprintf(logFile,"checkState: (NaN) detected in y translation\n");        retval = 0;    }    if (ISNAN(D->T.z)) {        (void)fprintf(logFile,"checkState: (NaN) detected in z translation\n");        retval = 0;        }    if (ISNAN(D->Q.nx)) {        (void)fprintf(logFile,"checkState: (NaN) detected in nx quaternion\n");        retval = 0;    }    if (ISNAN(D->Q.ny)) {        (void)fprintf(logFile,"checkState: (NaN) detected in ny quaternion\n");        retval = 0;    }    if (ISNAN(D->Q.nz)) {        (void)fprintf(logFile,"checkState: (NaN) detected in nz quaternion\n");        retval = 0;    }    if (ISNAN(D->Q.ang)) {        (void)fprintf(logFile,"checkState: (NaN) detected in quaternion angle\n");        retval = 0;    }    if (ISNAN(D->Q.x)) {        (void)fprintf(logFile,"checkState: (NaN) detected in x quaternion\n");        retval = 0;    }    if (ISNAN(D->Q.y)) {        (void)fprintf(logFile,"checkState: (NaN) detected in y quaternion\n");        retval = 0;    }    if (ISNAN(D->Q.z)) {        (void)fprintf(logFile,"checkState: (NaN) detected in z quaternion\n");        retval = 0;    }    if (ISNAN(D->Q.w)) {        (void)fprintf(logFile,"checkState: (NaN) detected in w quaternion\n");        retval = 0;    }    D->Q.qmag = hypotenuse4(D->Q.x,  D->Q.y,  D->Q.z,  D->Q.w);    if (ISNAN(D->Q.qmag)) {        (void)fprintf(logFile,"checkState: (NaN) detected in magnitude of quaternion\n");        retval = 0;    }     for ( i=0; i < D->ntor; i++ ) {            if (ISNAN(D->tor[i])) {                (void)fprintf(logFile,"checkState: (NaN) detected in torsion %d\n",i+1);                retval = 0;            }    }    return(retval);}Molecule copyStateToMolecule(State *S, Molecule *mol) /* S is the source */{    register int i;    mol->S.T.x = S->T.x;    mol->S.T.y = S->T.y;    mol->S.T.z = S->T.z;    mol->S.Q.nx = S->Q.nx;    mol->S.Q.ny = S->Q.ny;    mol->S.Q.nz = S->Q.nz;    mol->S.Q.ang = S->Q.ang;    mol->S.Q.x = S->Q.x;    mol->S.Q.y = S->Q.y;    mol->S.Q.z = S->Q.z;    mol->S.Q.w = S->Q.w;    mol->S.Q.qmag = S->Q.qmag;    mol->S.ntor = S->ntor;    for (i = 0; i  < MAX_TORS;  i++ ) {        mol->S.tor[i] = S->tor[i];    }    return *mol;}/* EOF */