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CustomExternalForce.h
1 #ifndef OPENMM_CUSTOMEXTERNALFORCE_H_
2 #define OPENMM_CUSTOMEXTERNALFORCE_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) 2008-2012 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 "Vec3.h"
37 #include <vector>
38 #include "internal/windowsExport.h"
39
40 namespace OpenMM {
41
76 class OPENMM_EXPORT CustomExternalForce : public Force {
77 public:
84 explicit CustomExternalForce(const std::string& energy);
88 int getNumParticles() const {
89 return particles.size();
90 }
94 int getNumPerParticleParameters() const {
95 return parameters.size();
96 }
100 int getNumGlobalParameters() const {
101 return globalParameters.size();
102 }
106 const std::string& getEnergyFunction() const;
110 void setEnergyFunction(const std::string& energy);
117 int addPerParticleParameter(const std::string& name);
124 const std::string& getPerParticleParameterName(int index) const;
131 void setPerParticleParameterName(int index, const std::string& name);
139 int addGlobalParameter(const std::string& name, double defaultValue);
146 const std::string& getGlobalParameterName(int index) const;
153 void setGlobalParameterName(int index, const std::string& name);
160 double getGlobalParameterDefaultValue(int index) const;
167 void setGlobalParameterDefaultValue(int index, double defaultValue);
175 int addParticle(int particle, const std::vector<double>& parameters);
183 void getParticleParameters(int index, int& particle, std::vector<double>& parameters) const;
191 void setParticleParameters(int index, int particle, const std::vector<double>& parameters);
202 void updateParametersInContext(Context& context);
209 bool usesPeriodicBoundaryConditions() const {
210 return false;
211 }
212 protected:
213 ForceImpl* createImpl() const;
214 private:
215 class ParticleInfo;
216 class ParticleParameterInfo;
217 class GlobalParameterInfo;
218 std::string energyExpression;
219 std::vector<ParticleParameterInfo> parameters;
220 std::vector<GlobalParameterInfo> globalParameters;
221 std::vector<ParticleInfo> particles;
222 };
223
228 class CustomExternalForce::ParticleInfo {
229 public:
230 int particle;
231 std::vector<double> parameters;
232 ParticleInfo() : particle(-1) {
233 }
234 ParticleInfo(int particle, const std::vector<double>& parameters) : particle(particle), parameters(parameters) {
235 }
236 };
237
242 class CustomExternalForce::ParticleParameterInfo {
243 public:
244 std::string name;
245 ParticleParameterInfo() {
246 }
247 ParticleParameterInfo(const std::string& name) : name(name) {
248 }
249 };
250
255 class CustomExternalForce::GlobalParameterInfo {
256 public:
257 std::string name;
258 double defaultValue;
259 GlobalParameterInfo() {
260 }
261 GlobalParameterInfo(const std::string& name, double defaultValue) : name(name), defaultValue(defaultValue) {
262 }
263 };
264
265 } // namespace OpenMM
266
267 #endif /*OPENMM_CUSTOMEXTERNALFORCE_H_*/
OpenMM::CustomExternalForce::usesPeriodicBoundaryConditions
bool usesPeriodicBoundaryConditions() const
Returns whether or not this force makes use of periodic boundary conditions.
Definition: CustomExternalForce.h:209
OpenMM::Context
A Context stores the complete state of a simulation.
Definition: Context.h:67
OpenMM::CustomExternalForce
This class implements an "external" force on particles.
Definition: CustomExternalForce.h:76
OpenMM::CustomExternalForce::getNumPerParticleParameters
int getNumPerParticleParameters() const
Get the number of per-particle parameters that the force depends on.
Definition: CustomExternalForce.h:94
OpenMM::CustomExternalForce::getNumParticles
int getNumParticles() const
Get the number of particles for which force field parameters have been defined.
Definition: CustomExternalForce.h:88
OpenMM::Force
Force objects apply forces to the particles in a System, or alter their behavior in other ways...
Definition: Force.h:65
OpenMM::CustomExternalForce::getNumGlobalParameters
int getNumGlobalParameters() const
Get the number of global parameters that the force depends on.
Definition: CustomExternalForce.h:100
OpenMM
Definition: AndersenThermostat.h:40