OpenMM

- Main Page
- Related Pages
- Classes

All Classes Namespaces Functions Variables Typedefs Enumerations Enumerator Friends Pages
CMMotionRemover.h
1 #ifndef OPENMM_CMMOTIONREMOVER_H_
2 #define OPENMM_CMMOTIONREMOVER_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) 2008 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
35 #include "Force.h"
36 #include <string>
37 #include "internal/windowsExport.h"
38
39 namespace OpenMM {
40
46 class OPENMM_EXPORT CMMotionRemover : public Force {
47 public:
51 explicit CMMotionRemover(int frequency = 1);
55 int getFrequency() const {
56 return frequency;
57 }
61 void setFrequency(int freq) {
62 frequency = freq;
63 }
70 bool usesPeriodicBoundaryConditions() const {
71 return false;
72 }
73 protected:
74 ForceImpl* createImpl() const;
75 private:
76 int frequency;
77 };
78
79 } // namespace OpenMM
80
81 #endif /*OPENMM_CMMOTIONREMOVER_H_*/
OpenMM::CMMotionRemover::setFrequency
void setFrequency(int freq)
Set the frequency (in time steps) at which center of mass motion should be removed.
Definition: CMMotionRemover.h:61
OpenMM::CMMotionRemover::usesPeriodicBoundaryConditions
bool usesPeriodicBoundaryConditions() const
Returns whether or not this force makes use of periodic boundary conditions.
Definition: CMMotionRemover.h:70
OpenMM::Force
Force objects apply forces to the particles in a System, or alter their behavior in other ways...
Definition: Force.h:65
OpenMM
Definition: AndersenThermostat.h:40
OpenMM::CMMotionRemover::getFrequency
int getFrequency() const
Get the frequency (in time steps) at which center of mass motion should be removed.
Definition: CMMotionRemover.h:55
OpenMM::CMMotionRemover
This class prevents the center of mass of a System from drifting.
Definition: CMMotionRemover.h:46