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CustomTorsionForce.h
1 #ifndef OPENMM_CUSTOMTORSIONFORCE_H_
2 #define OPENMM_CUSTOMTORSIONFORCE_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) 2010-2012 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
73 class OPENMM_EXPORT CustomTorsionForce : public Force {
74 public:
81 explicit CustomTorsionForce(const std::string& energy);
85 int getNumTorsions() const {
86 return torsions.size();
87 }
91 int getNumPerTorsionParameters() const {
92 return parameters.size();
93 }
97 int getNumGlobalParameters() const {
98 return globalParameters.size();
99 }
103 const std::string& getEnergyFunction() const;
107 void setEnergyFunction(const std::string& energy);
114 int addPerTorsionParameter(const std::string& name);
121 const std::string& getPerTorsionParameterName(int index) const;
128 void setPerTorsionParameterName(int index, const std::string& name);
136 int addGlobalParameter(const std::string& name, double defaultValue);
143 const std::string& getGlobalParameterName(int index) const;
150 void setGlobalParameterName(int index, const std::string& name);
157 double getGlobalParameterDefaultValue(int index) const;
164 void setGlobalParameterDefaultValue(int index, double defaultValue);
175 int addTorsion(int particle1, int particle2, int particle3, int particle4, const std::vector<double>& parameters);
186 void getTorsionParameters(int index, int& particle1, int& particle2, int& particle3, int& particle4, std::vector<double>& parameters) const;
197 void setTorsionParameters(int index, int particle1, int particle2, int particle3, int particle4, const std::vector<double>& parameters);
208 void updateParametersInContext(Context& context);
215 bool usesPeriodicBoundaryConditions() const {
216 return false;
217 }
218 protected:
219 ForceImpl* createImpl() const;
220 private:
221 class TorsionInfo;
222 class TorsionParameterInfo;
223 class GlobalParameterInfo;
224 std::string energyExpression;
225 std::vector<TorsionParameterInfo> parameters;
226 std::vector<GlobalParameterInfo> globalParameters;
227 std::vector<TorsionInfo> torsions;
228 };
229
234 class CustomTorsionForce::TorsionInfo {
235 public:
236 int particle1, particle2, particle3, particle4;
237 std::vector<double> parameters;
238 TorsionInfo() : particle1(-1), particle2(-1), particle3(-1), particle4(-1) {
239 }
240 TorsionInfo(int particle1, int particle2, int particle3, int particle4, const std::vector<double>& parameters) :
241 particle1(particle1), particle2(particle2), particle3(particle3), particle4(particle4), parameters(parameters) {
242 }
243 };
244
249 class CustomTorsionForce::TorsionParameterInfo {
250 public:
251 std::string name;
252 TorsionParameterInfo() {
253 }
254 TorsionParameterInfo(const std::string& name) : name(name) {
255 }
256 };
257
262 class CustomTorsionForce::GlobalParameterInfo {
263 public:
264 std::string name;
265 double defaultValue;
266 GlobalParameterInfo() {
267 }
268 GlobalParameterInfo(const std::string& name, double defaultValue) : name(name), defaultValue(defaultValue) {
269 }
270 };
271
272 } // namespace OpenMM
273
274 #endif /*OPENMM_CUSTOMTORSIONFORCE_H_*/
OpenMM::CustomTorsionForce
This class implements interactions between sets of four particles that depend on the torsion angle be...
Definition: CustomTorsionForce.h:73
OpenMM::CustomTorsionForce::getNumPerTorsionParameters
int getNumPerTorsionParameters() const
Get the number of per-torsion parameters that the interaction depends on.
Definition: CustomTorsionForce.h:91
OpenMM::Context
A Context stores the complete state of a simulation.
Definition: Context.h:67
OpenMM::Force
Force objects apply forces to the particles in a System, or alter their behavior in other ways...
Definition: Force.h:65
OpenMM::CustomTorsionForce::getNumGlobalParameters
int getNumGlobalParameters() const
Get the number of global parameters that the interaction depends on.
Definition: CustomTorsionForce.h:97
OpenMM::CustomTorsionForce::getNumTorsions
int getNumTorsions() const
Get the number of torsions for which force field parameters have been defined.
Definition: CustomTorsionForce.h:85
OpenMM::CustomTorsionForce::usesPeriodicBoundaryConditions
bool usesPeriodicBoundaryConditions() const
Returns whether or not this force makes use of periodic boundary conditions.
Definition: CustomTorsionForce.h:215
OpenMM
Definition: AndersenThermostat.h:40