kupdatebd.h

/* -------------------------------------------------------------------------- *
 *                                   OpenMM                                   *
 * -------------------------------------------------------------------------- *
 * This is part of the OpenMM molecular simulation toolkit originating from   *
 * Simbios, the NIH National Center for Physics-Based Simulation of           *
 * Biological Structures at Stanford, funded under the NIH Roadmap for        *
 * Medical Research, grant U54 GM072970. See https://simtk.org.               *
 *                                                                            *
 * Portions copyright (c) 2008 Stanford University and the Authors.           *
 * Authors: Peter Eastman, Mark Friedrichs, Chris Bruns                       *
 * Contributors:                                                              *
 *                                                                            *
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 * copy of this software and associated documentation files (the "Software"), *
 * to deal in the Software without restriction, including without limitation  *
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 * Software is furnished to do so, subject to the following conditions:       *
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 * all copies or substantial portions of the Software.                        *
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/*
 * Brownian dynamics integration
 *
 * @param xstrwidth      atom stream width
 * @param gstrwidth      Gaussian stream width
 * @param goffset        Gaussian offset into stream
 * @param forceScale     force scale factor
 * @param noiseAmplitude noise amplitude
 * @param fgauss         random numbers
 * @param pos            atom positions
 * @param force          force
 * @param posp           delta positions
 *
 **/
 
void kintegrate_bd( const float xstrwidth, const float gstrwidth, const float goffset,
                    const float forceScale, const float noiseAmplitude, 
                    ::brook::stream fgauss, ::brook::stream posq, 
                    ::brook::stream force, ::brook::stream posp );

/*
 * Brownian dynamics update
 *
 * @param velocityScale  velocity scale
 * @param posp           atom positions
 * @param posIn          atom positions
 * @param velocity       velocity
 * @param posp           delta positions
 *
 **/

void kupdate_bd( const float velocityScale, ::brook::stream posp, ::brook::stream posIn, 
                 ::brook::stream velocity, ::brook::stream posOut );


/*
 * Brownian dynamics update
 *
 * @param velocityScale  velocity scale
 * @param posp           atom positions
 * @param velocity       velocity
 * @param posp           delta positions
 *
 **/

void kupdate_bd2( const float velocityScale, ::brook::stream posp,
                  ::brook::stream posIn, ::brook::stream velocity, ::brook::stream posOut );