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DrudeForce.h
1 #ifndef OPENMM_DRUDEFORCE_H_
2 #define OPENMM_DRUDEFORCE_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) 2013 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 "openmm/Context.h"
36 #include "openmm/Force.h"
37 #include <vector>
38 #include "internal/windowsExportDrude.h"
39
40 namespace OpenMM {
41
55 class OPENMM_EXPORT_DRUDE DrudeForce : public Force {
56 public:
60 DrudeForce();
64 int getNumParticles() const {
65 return particles.size();
66 }
70 int getNumScreenedPairs() const {
71 return screenedPairs.size();
72 }
90 int addParticle(int particle, int particle1, int particle2, int particle3, int particle4, double charge, double polarizability, double aniso12, double aniso34);
108 void getParticleParameters(int index, int& particle, int& particle1, int& particle2, int& particle3, int& particle4, double& charge, double& polarizability, double& aniso12, double& aniso34) const;
126 void setParticleParameters(int index, int particle, int particle1, int particle2, int particle3, int particle4, double charge, double polarizability, double aniso12, double aniso34);
135 int addScreenedPair(int particle1, int particle2, double thole);
144 void getScreenedPairParameters(int index, int& particle1, int& particle2, double& thole) const;
153 void setScreenedPairParameters(int index, int particle1, int particle2, double thole);
164 void updateParametersInContext(Context& context);
171 bool usesPeriodicBoundaryConditions() const {
172 return false;
173 }
174 protected:
175 ForceImpl* createImpl() const;
176 private:
177 class ParticleInfo;
178 class ScreenedPairInfo;
179 std::vector<ParticleInfo> particles;
180 std::vector<ScreenedPairInfo> screenedPairs;
181 };
182
187 class DrudeForce::ParticleInfo {
188 public:
189 int particle, particle1, particle2, particle3, particle4;
190 double charge, polarizability, aniso12, aniso34;
191 ParticleInfo() {
192 particle = particle1 = particle2 = particle3 = particle4 = -1;
193 charge = polarizability = aniso12 = aniso34 = 0.0;
194 }
195 ParticleInfo(int particle, int particle1, int particle2, int particle3, int particle4, double charge, double polarizability, double aniso12, double aniso34) :
196 particle(particle), particle1(particle1), particle2(particle2), particle3(particle3), particle4(particle4), charge(charge), polarizability(polarizability), aniso12(aniso12), aniso34(aniso34) {
197 }
198 };
199
204 class DrudeForce::ScreenedPairInfo {
205 public:
206 int particle1, particle2;
207 double thole;
208 ScreenedPairInfo() {
209 particle1 = particle2 = -1;
210 thole = 0.0;
211 }
212 ScreenedPairInfo(int particle1, int particle2, double thole) :
213 particle1(particle1), particle2(particle2), thole(thole) {
214 }
215 };
216
217 } // namespace OpenMM
218
219 #endif /*OPENMM_DRUDEFORCE_H_*/
OpenMM::DrudeForce::getNumScreenedPairs
int getNumScreenedPairs() const
Get the number of special interactions that should be calculated differently from other interactions...
Definition: DrudeForce.h:70
OpenMM::Context
A Context stores the complete state of a simulation.
Definition: Context.h:67
OpenMM::DrudeForce::usesPeriodicBoundaryConditions
bool usesPeriodicBoundaryConditions() const
Returns whether or not this force makes use of periodic boundary conditions.
Definition: DrudeForce.h:171
OpenMM::Force
Force objects apply forces to the particles in a System, or alter their behavior in other ways...
Definition: Force.h:65
OpenMM::DrudeForce::getNumParticles
int getNumParticles() const
Get the number of particles for which force field parameters have been defined.
Definition: DrudeForce.h:64
OpenMM::DrudeForce
This class implements forces that are specific to Drude oscillators.
Definition: DrudeForce.h:55
OpenMM
Definition: AndersenThermostat.h:40