/* -------------------------------------------------------------------------- * * 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) 2009 Stanford University and the Authors. * * Authors: Mark Friedrichs, Mike Houston * * Contributors: * * * * This program is free software: you can redistribute it and/or modify * * it under the terms of the GNU Lesser General Public License as published * * by the Free Software Foundation, either version 3 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 Lesser General Public License for more details. * * * * You should have received a copy of the GNU Lesser General Public License * * along with this program. If not, see . * * -------------------------------------------------------------------------- */ /* * 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 );