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PeriodicTorsionForce.h
1 #ifndef OPENMM_PERIODICTORSIONFORCE_H_
2 #define OPENMM_PERIODICTORSIONFORCE_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 <map>
38 #include <vector>
39 #include "internal/windowsExport.h"
40
41 namespace OpenMM {
42
50 class OPENMM_EXPORT PeriodicTorsionForce : public Force {
51 public:
55 PeriodicTorsionForce();
59 int getNumTorsions() const {
60 return periodicTorsions.size();
61 }
74 int addTorsion(int particle1, int particle2, int particle3, int particle4, int periodicity, double phase, double k);
87 void getTorsionParameters(int index, int& particle1, int& particle2, int& particle3, int& particle4, int& periodicity, double& phase, double& k) const;
100 void setTorsionParameters(int index, int particle1, int particle2, int particle3, int particle4, int periodicity, double phase, double k);
110 void updateParametersInContext(Context& context);
117 bool usesPeriodicBoundaryConditions() const {
118 return false;
119 }
120 protected:
121 ForceImpl* createImpl() const;
122 private:
123 class PeriodicTorsionInfo;
124 std::vector<PeriodicTorsionInfo> periodicTorsions;
125 };
126
131 class PeriodicTorsionForce::PeriodicTorsionInfo {
132 public:
133 int particle1, particle2, particle3, particle4, periodicity;
134 double phase, k;
135 PeriodicTorsionInfo() {
136 particle1 = particle2 = particle3 = particle4 = -1;
137 periodicity = 1;
138 phase = k = 0.0;
139 }
140 PeriodicTorsionInfo(int particle1, int particle2, int particle3, int particle4, int periodicity, double phase, double k) :
141 particle1(particle1), particle2(particle2), particle3(particle3), particle4(particle4), periodicity(periodicity), phase(phase), k(k) {
142 }
143 };
144
145 } // namespace OpenMM
146
147 #endif /*OPENMM_PERIODICTORSIONFORCE_H_*/
OpenMM::PeriodicTorsionForce::getNumTorsions
int getNumTorsions() const
Get the number of periodic torsion terms in the potential function.
Definition: PeriodicTorsionForce.h:59
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::PeriodicTorsionForce
This class implements an interaction between groups of four particles that varies periodically with t...
Definition: PeriodicTorsionForce.h:50
OpenMM::PeriodicTorsionForce::usesPeriodicBoundaryConditions
bool usesPeriodicBoundaryConditions() const
Returns whether or not this force makes use of periodic boundary conditions.
Definition: PeriodicTorsionForce.h:117
OpenMM
Definition: AndersenThermostat.h:40