kshakeh.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) 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 <http://www.gnu.org/licenses/>.      *
 * -------------------------------------------------------------------------- */

void  kshakeh_fix1 (
      const float  maxIterations,
		const float  strwidth,
		const float  tolerance,
		::brook::stream atoms,
		::brook::stream posq,
		::brook::stream posqp,
		::brook::stream params,
		::brook::stream cposq0,
		::brook::stream cposq1,
		::brook::stream cposq2,
		::brook::stream cposq3);

void  kshakeh_update1_fix1 (
      const float  strwidth,
		::brook::stream invmap,
		::brook::stream posqp,
		::brook::stream cposq0,
		::brook::stream cposq1,
		::brook::stream cposq2,
		::brook::stream cposq3,
		::brook::stream oposq); 

void  kshakeh_update2_fix1 (
      const float  strwidth,
		::brook::stream invmap,
		::brook::stream posq,
		::brook::stream posqp,
		::brook::stream cposq0,
		::brook::stream cposq1,
		::brook::stream cposq2,
		::brook::stream cposq3,
		::brook::stream oposq);