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Integrator.h
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#ifndef OPENMM_INTEGRATOR_H_
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#define OPENMM_INTEGRATOR_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) 2008-2012 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 "State.h"
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#include "Vec3.h"
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#include <map>
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#include <vector>
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#include "internal/windowsExport.h"
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namespace
OpenMM {
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class
Context;
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class
ContextImpl;
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class
OPENMM_EXPORT
Integrator
{
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public
:
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Integrator
();
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virtual
~
Integrator
();
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double
getStepSize
()
const
{
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return
stepSize;
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}
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void
setStepSize
(
double
size) {
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stepSize = size;
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}
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double
getConstraintTolerance
()
const
{
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return
constraintTol;
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}
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void
setConstraintTolerance
(
double
tol) {
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constraintTol = tol;
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}
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virtual
void
step(
int
steps) = 0;
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protected
:
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friend
class
Context
;
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friend
class
ContextImpl
;
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ContextImpl
*
context
;
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Context
*
owner
;
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virtual
void
initialize(
ContextImpl
& context) = 0;
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virtual
void
cleanup
() {
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};
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virtual
std::vector<std::string> getKernelNames() = 0;
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virtual
void
stateChanged
(
State::DataType
changed) {
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}
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virtual
double
computeKineticEnergy() = 0;
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private
:
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double
stepSize, constraintTol;
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};
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}
// namespace OpenMM
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#endif
/*OPENMM_INTEGRATOR_H_*/
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Integrator.h
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