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) 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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 * The above copyright notice and this permission notice shall be included in *
 * all copies or substantial portions of the Software.                        *
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 * IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,   *
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void  kshakeh_fix1 (
      const float  maxIterations,
		const float  strwidth,
		const float  invmH,
		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 posq,
		::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);