mirror of
https://github.com/openmm/openmm
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142 lines
4.9 KiB
C++
142 lines
4.9 KiB
C++
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/* Portions copyright (c) 2006-2009 Stanford University and Simbios.
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* Contributors: Pande Group
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*
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* Permission is hereby granted, free of charge, to any person obtaining
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* a copy of this software and associated documentation files (the
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* "Software"), to deal in the Software without restriction, including
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* without limitation the rights to use, copy, modify, merge, publish,
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* distribute, sublicense, and/or sell copies of the Software, and to
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* permit persons to whom the Software is furnished to do so, subject
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* to the following conditions:
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*
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* The above copyright notice and this permission notice shall be included
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* in all copies or substantial portions of the Software.
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*
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* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS
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* OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
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* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
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* IN NO EVENT SHALL THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE
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* LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION
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* OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
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* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
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*/
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#ifndef __SimTKOpenMMUtilities_H_
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#define __SimTKOpenMMUtilities_H_
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// class of shared, static utility methods
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#include "SimTKOpenMMRealType.h"
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#include "sfmt/SFMT.h"
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#include "openmm/internal/windowsExport.h"
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#include <string>
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namespace OpenMM {
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/**---------------------------------------------------------------------------------------
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Class of static methods to be shared
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Most methods are standalone 'utility' methods
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--------------------------------------------------------------------------------------- */
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class OPENMM_EXPORT SimTKOpenMMUtilities {
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private:
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static uint32_t _randomNumberSeed;
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static bool _randomInitialized;
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static bool nextGaussianIsValid;
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static double nextGaussian;
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static OpenMM_SFMT::SFMT sfmt;
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public:
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// dummy constructor/destructor
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SimTKOpenMMUtilities() {};
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~SimTKOpenMMUtilities() {};
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/**---------------------------------------------------------------------------------------
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Compute cross product of two 3-vectors and place in 3rd vector -- helper method
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@param vectorZ = vectorX x vectorY
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@param vectorX x-vector
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@param vectorY y-vector
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@param vectorZ z-vector
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@return vector is vectorZ
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--------------------------------------------------------------------------------------- */
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static void crossProductVector3(double* vectorX, double* vectorY, double* vectorZ);
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/**---------------------------------------------------------------------------------------
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Get normally distributed random number
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@return random value
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--------------------------------------------------------------------------------------- */
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static double getNormallyDistributedRandomNumber();
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/**---------------------------------------------------------------------------------------
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Get uniformly distributed random number in the range [0, 1)
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@return random value
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--------------------------------------------------------------------------------------- */
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static double getUniformlyDistributedRandomNumber();
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/**---------------------------------------------------------------------------------------
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Get random number seed
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@return random number seed
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--------------------------------------------------------------------------------------- */
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static uint32_t getRandomNumberSeed();
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/**---------------------------------------------------------------------------------------
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Set random number seed
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@param seed new seed value
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--------------------------------------------------------------------------------------- */
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static void setRandomNumberSeed(uint32_t seed);
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/**---------------------------------------------------------------------------------------
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Write out the internal state of the random number generator.
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@param stream a stream to write the checkpoint to
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--------------------------------------------------------------------------------------- */
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static void createCheckpoint(std::ostream& stream);
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/**---------------------------------------------------------------------------------------
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Load a checkpoint created by createCheckpoint().
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@param stream a stream to load the checkpoint from
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--------------------------------------------------------------------------------------- */
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static void loadCheckpoint(std::istream& stream);
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};
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} // namespace OpenMM
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#endif // __SimTKOpenMMUtilities_H__
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