changeState.cc

/*

 $Id: changeState.cc,v 1.5 2007/04/27 06:01:48 garrett Exp $

 AutoDock 

 Copyright (C) 1989-2007,  Garrett M. Morris, David S. Goodsell, Ruth Huey, Arthur J. Olson, 
 All Rights Reserved.

 AutoDock is a Trade Mark of The Scripps Research Institute.

 This program is free software; you can redistribute it and/or
 modify it under the terms of the GNU General Public License
 as published by the Free Software Foundation; either version 2
 of the License, or (at your option) any later version.

 This program is distributed in the hope that it will be useful,
 but WITHOUT ANY WARRANTY; without even the implied warranty of
 MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
 GNU General Public License for more details.

 You should have received a copy of the GNU General Public License
 along with this program; if not, write to the Free Software
 Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301, USA.

 */

#ifdef HAVE_CONFIG_H
#include <config.h>
#endif

#include <math.h>
#include <stdlib.h>
#include "constants.h"
#include "qmultiply.h"
#include "changeState.h"


State  changeState( State last,      /* ...must be a normalized quaternion! */
                    Real trnStep,
                    Real torStep,
                    int   ntor,
                    Real F_TorConRange[MAX_TORS][MAX_TOR_CON][2],
                    int   N_con[MAX_TORS])

{
    register int i;
    double t;
    int I_ranCon;
    double x0, r1, r2, t1, t2;
    Quat changeQuat;
    State now;

    /*
    ** Translation
    */
    now.T.x = last.T.x + random_pm( trnStep );
    now.T.y = last.T.y + random_pm( trnStep );
    now.T.z = last.T.z + random_pm( trnStep );

    /*
    ** Quaternion angular displacement
    */
    /*
    **  This should produce a uniformly distributed quaternion, according to
    **  Shoemake, Graphics Gems III.6, pp.124-132, "Uniform Random Rotations",
    **  published by Academic Press, Inc., (1992)
    */
              x0 = local_random();
              r1 = random_sign * sqrt( 1 - x0 );
              t1 = TWOPI * local_random();
    changeQuat.x = sin( t1 ) * r1;
    changeQuat.y = cos( t1 ) * r1;
              r2 = random_sign * sqrt(     x0 );
              t2 = TWOPI * local_random();
    changeQuat.z = sin( t2 ) * r2;
    changeQuat.w = cos( t2 ) * r2;

    /*
    **  Apply random change, to Last Quaternion
    */
    qmultiply( &(now.Q), &(last.Q), &(changeQuat) );

    now.ntor = ntor;
    for (i=0; i<ntor; i++) {
        if (N_con[i] > 0) {
            if (N_con[i] > 1) {
                /* If N_con was 2, I_ranCon could be 0 or 1, never 2 */
                /* Select a random constraint */
                I_ranCon = (int)((double)N_con[i] * local_random());  
            } else {
                /* Hobson's choice...
                */
                I_ranCon = 0;
            }
            t = random_range(F_TorConRange[i][I_ranCon][LOWER], 
                             F_TorConRange[i][I_ranCon][UPPER]);
            now.tor[i] = WrpModRad(t);
        } else {
            t = last.tor[i] + random_pm( torStep );
            now.tor[i] = WrpModRad(t);
        }
    }/*i*/

    return(now);
} 
/* EOF */