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MonteCarloBarostat.h
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#ifndef OPENMM_MONTECARLOBAROSTAT_H_
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#define OPENMM_MONTECARLOBAROSTAT_H_
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/* -------------------------------------------------------------------------- *
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* OpenMM *
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* -------------------------------------------------------------------------- *
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* This is part of the OpenMM molecular simulation toolkit originating from *
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* Simbios, the NIH National Center for Physics-Based Simulation of *
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* Biological Structures at Stanford, funded under the NIH Roadmap for *
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* Medical Research, grant U54 GM072970. See https://simtk.org. *
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* *
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* Portions copyright (c) 2010 Stanford University and the Authors. *
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* Authors: Peter Eastman *
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* Contributors: *
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* *
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* Permission is hereby granted, free of charge, to any person obtaining a *
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* copy of this software and associated documentation files (the "Software"), *
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* to deal in the Software without restriction, including without limitation *
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* the rights to use, copy, modify, merge, publish, distribute, sublicense, *
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* and/or sell copies of the Software, and to permit persons to whom the *
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* Software is furnished to do so, subject to the following conditions: *
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* *
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* The above copyright notice and this permission notice shall be included in *
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* 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 OR *
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* IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, *
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* FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL *
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* THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, *
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* DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR *
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* OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE *
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* USE OR OTHER DEALINGS IN THE SOFTWARE. *
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* -------------------------------------------------------------------------- */
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#include "Force.h"
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#include <string>
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#include "internal/windowsExport.h"
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namespace
OpenMM {
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class
OPENMM_EXPORT
MonteCarloBarostat
:
public
Force
{
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public
:
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static
const
std::string&
Pressure
() {
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static
const
std::string key =
"MonteCarloPressure"
;
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return
key;
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}
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MonteCarloBarostat
(
double
defaultPressure,
double
temperature,
int
frequency = 25);
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double
getDefaultPressure
()
const
{
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return
defaultPressure;
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}
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int
getFrequency
()
const
{
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return
frequency;
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}
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void
setFrequency
(
int
freq) {
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frequency = freq;
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}
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double
getTemperature
()
const
{
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return
temperature;
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}
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void
setTemperature
(
double
temp) {
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temperature = temp;
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}
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int
getRandomNumberSeed
()
const
{
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return
randomNumberSeed;
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}
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void
setRandomNumberSeed
(
int
seed) {
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randomNumberSeed = seed;
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}
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protected
:
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ForceImpl
* createImpl()
const
;
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private
:
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double
defaultPressure, temperature;
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int
frequency, randomNumberSeed;
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double
GetTemperature()
const
{
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return
temperature;
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}
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void
SetTemperature(
double
temperature) {
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this->temperature = temperature;
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}
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};
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}
// namespace OpenMM
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#endif
/*OPENMM_MONTECARLOBAROSTAT_H_*/
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MonteCarloBarostat.h
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