OpenMM

- Main Page
- Related Pages
- Classes

All Classes Namespaces Functions Variables Typedefs Enumerations Enumerator Friends Pages
AmoebaWcaDispersionForce.h
1 #ifndef OPENMM_AMOEBA_WCA_DISPERSION_FORCE_H_
2 #define OPENMM_AMOEBA_WCA_DISPERSION_FORCE_H_
3
4 /* -------------------------------------------------------------------------- *
5 * OpenMMAmoeba *
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) 2008-2012 Stanford University and the Authors. *
13 * Authors: Mark Friedrichs, 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 "openmm/Force.h"
36 #include "internal/windowsExportAmoeba.h"
37 #include <vector>
38
39 namespace OpenMM {
40
50 class OPENMM_EXPORT_AMOEBA AmoebaWcaDispersionForce : public Force {
51
52 public:
53
57 AmoebaWcaDispersionForce();
58
62 int getNumParticles() const {
63 return parameters.size();
64 }
65
73 void setParticleParameters(int particleIndex, double radius, double epsilon);
74
82 void getParticleParameters(int particleIndex, double& radius, double& epsilon) const;
83
91 int addParticle(double radius, double epsilon);
101 void updateParametersInContext(Context& context);
102
103 /*
104 * Constants
105 */
106
107 double getEpso() const;
108 double getEpsh() const;
109 double getRmino() const;
110 double getRminh() const;
111 double getAwater() const;
112 double getShctd() const;
113 double getDispoff() const;
114 double getSlevy() const;
115
116 void setEpso(double inputValue);
117 void setEpsh(double inputValue);
118 void setRmino(double inputValue);
119 void setRminh(double inputValue);
120 void setAwater(double inputValue);
121 void setShctd(double inputValue);
122 void setDispoff(double inputValue);
123 void setSlevy(double inputValue);
130 bool usesPeriodicBoundaryConditions() const {
131 return false;
132 }
133 protected:
134 ForceImpl* createImpl() const;
135 private:
136 class WcaDispersionInfo;
137 double epso;
138 double epsh;
139 double rmino;
140 double rminh;
141 double awater;
142 double slevy;
143 double shctd;
144 double dispoff;
145 std::vector<WcaDispersionInfo> parameters;
146 };
147
152 class AmoebaWcaDispersionForce::WcaDispersionInfo {
153 public:
154 double radius, epsilon;
155 WcaDispersionInfo() {
156 radius = 1.0;
157 epsilon = 0.0;
158 }
159 WcaDispersionInfo(double radius, double epsilon) : radius(radius), epsilon(epsilon) {
160 }
161 };
162
163 } // namespace OpenMM
164
165 #endif /*OPENMM_AMOEBA_WCA_DISPERSION_FORCE_H_*/
OpenMM::AmoebaWcaDispersionForce::getNumParticles
int getNumParticles() const
Get the number of particles.
Definition: AmoebaWcaDispersionForce.h:62
OpenMM::Context
A Context stores the complete state of a simulation.
Definition: Context.h:67
OpenMM::AmoebaWcaDispersionForce
This class implements a nonbonded interaction between pairs of particles typically used along with Am...
Definition: AmoebaWcaDispersionForce.h:50
OpenMM::Force
Force objects apply forces to the particles in a System, or alter their behavior in other ways...
Definition: Force.h:65
OpenMM::AmoebaWcaDispersionForce::usesPeriodicBoundaryConditions
bool usesPeriodicBoundaryConditions() const
Returns whether or not this force makes use of periodic boundary conditions.
Definition: AmoebaWcaDispersionForce.h:130
OpenMM
Definition: AndersenThermostat.h:40