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HarmonicBondForce.h
1 #ifndef OPENMM_HARMONICBONDFORCE_H_
2 #define OPENMM_HARMONICBONDFORCE_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 HarmonicBondForce : public Force {
51 public:
55 HarmonicBondForce();
59 int getNumBonds() const {
60 return bonds.size();
61 }
71 int addBond(int particle1, int particle2, double length, double k);
81 void getBondParameters(int index, int& particle1, int& particle2, double& length, double& k) const;
91 void setBondParameters(int index, int particle1, int particle2, double length, double k);
101 void updateParametersInContext(Context& context);
108 bool usesPeriodicBoundaryConditions() const {
109 return false;
110 }
111 protected:
112 ForceImpl* createImpl() const;
113 private:
114 class BondInfo;
115 std::vector<BondInfo> bonds;
116 };
117
122 class HarmonicBondForce::BondInfo {
123 public:
124 int particle1, particle2;
125 double length, k;
126 BondInfo() {
127 particle1 = particle2 = -1;
128 length = k = 0.0;
129 }
130 BondInfo(int particle1, int particle2, double length, double k) :
131 particle1(particle1), particle2(particle2), length(length), k(k) {
132 }
133 };
134
135 } // namespace OpenMM
136
137 #endif /*OPENMM_HARMONICBONDFORCE_H_*/
OpenMM::Context
A Context stores the complete state of a simulation.
Definition: Context.h:67
OpenMM::HarmonicBondForce::usesPeriodicBoundaryConditions
bool usesPeriodicBoundaryConditions() const
Returns whether or not this force makes use of periodic boundary conditions.
Definition: HarmonicBondForce.h:108
OpenMM::HarmonicBondForce
This class implements an interaction between pairs of particles that varies harmonically with the dis...
Definition: HarmonicBondForce.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::HarmonicBondForce::getNumBonds
int getNumBonds() const
Get the number of harmonic bond stretch terms in the potential function.
Definition: HarmonicBondForce.h:59
OpenMM
Definition: AndersenThermostat.h:40