OpenStructure
 All Data Structures Namespaces Files Functions Variables Typedefs Enumerations Enumerator Properties Friends Macros Groups Pages
density_kernels.hh
Go to the documentation of this file.
1 #ifndef DENSITY_KERNELS_H_
2 #define DENSITY_KERNELS_H_
3 
4 /* -------------------------------------------------------------------------- *
5  * OpenMM *
6  * -------------------------------------------------------------------------- *
7  * This is part of the OpenMM molecular simulation toolkit originating from *
8  * Simbios, the NIH National Center for Physics-Based Simulation of *
9  * Biological Structures at Stanford, funded under the NIH Roadmap for *
10  * Medical Research, grant U54 GM072970. See https://simtk.org. *
11  * *
12  * Portions copyright (c) 2014 Stanford University and the Authors. *
13  * Authors: Peter Eastman *
14  * Contributors: *
15  * *
16  * Permission is hereby granted, free of charge, to any person obtaining a *
17  * copy of this software and associated documentation files (the "Software"), *
18  * to deal in the Software without restriction, including without limitation *
19  * the rights to use, copy, modify, merge, publish, distribute, sublicense, *
20  * and/or sell copies of the Software, and to permit persons to whom the *
21  * Software is furnished to do so, subject to the following conditions: *
22  * *
23  * The above copyright notice and this permission notice shall be included in *
24  * all copies or substantial portions of the Software. *
25  * *
26  * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
27  * IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, *
28  * FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL *
29  * THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, *
30  * DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR *
31  * OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE *
32  * USE OR OTHER DEALINGS IN THE SOFTWARE. *
33  * -------------------------------------------------------------------------- */
34 
36 #include <openmm/KernelImpl.h>
37 #include <openmm/Platform.h>
38 #include <openmm/System.h>
39 #include <string>
40 
41 namespace ost{ namespace mol{ namespace mm{
42 
46 class CalcDensityForceKernel : public OpenMM::KernelImpl {
47 public:
48  static std::string Name() {
49  return "CalcDensityForce";
50  }
51  CalcDensityForceKernel(std::string name, const OpenMM::Platform& platform) : OpenMM::KernelImpl(name, platform) {
52  }
59  virtual void initialize(const OpenMM::System& system, const DensityForce& force) = 0;
68  virtual double execute(OpenMM::ContextImpl& context, bool includeForces, bool includeEnergy) = 0;
75  virtual void copyParametersToContext(OpenMM::ContextImpl& context, const DensityForce& force) = 0;
76 };
77 
78 }}} //ns
79 
80 #endif /*DENSITY_KERNELS_H_*/
virtual void initialize(const OpenMM::System &system, const DensityForce &force)=0
virtual void copyParametersToContext(OpenMM::ContextImpl &context, const DensityForce &force)=0
virtual double execute(OpenMM::ContextImpl &context, bool includeForces, bool includeEnergy)=0
CalcDensityForceKernel(std::string name, const OpenMM::Platform &platform)