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AmoebaBondForce.h
1 #ifndef OPENMM_AMOEBA_BOND_FORCE_H_
2 #define OPENMM_AMOEBA_BOND_FORCE_H_
3
4 /* -------------------------------------------------------------------------- *
5 * OpenMMAmoeba *
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: Mark Friedrichs, 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/Force.h"
36 #include "openmm/Vec3.h"
37 #include "internal/windowsExportAmoeba.h"
38 #include <map>
39 #include <vector>
40
41 namespace OpenMM {
42
54 class OPENMM_EXPORT_AMOEBA AmoebaBondForce : public Force {
55
56 public:
57
61 AmoebaBondForce();
65 int getNumBonds() const {
66 return bonds.size();
67 }
68
74 void setAmoebaGlobalBondCubic(double cubicK);
75
81 double getAmoebaGlobalBondCubic() const;
82
88 void setAmoebaGlobalBondQuartic(double quarticK);
89
95 double getAmoebaGlobalBondQuartic() const;
96
107 int addBond(int particle1, int particle2, double length, double quadraticK);
108
119 void getBondParameters(int index, int& particle1, int& particle2, double& length, double& quadraticK) const;
120
130 void setBondParameters(int index, int particle1, int particle2, double length, double quadraticK);
140 void updateParametersInContext(Context& context);
147 bool usesPeriodicBoundaryConditions() const {
148 return false;
149 }
150 protected:
151 double _globalQuarticK, _globalCubicK;
152 ForceImpl* createImpl() const;
153 private:
154 class BondInfo;
155 std::vector<BondInfo> bonds;
156 };
157
162 class AmoebaBondForce::BondInfo {
163 public:
164 int particle1, particle2;
165 double length, quadraticK;
166 BondInfo() {
167 particle1 = particle2 = -1;
168 length = quadraticK = 0.0;
169 }
170 BondInfo(int particle1, int particle2, double length, double quadraticK) :
171 particle1(particle1), particle2(particle2), length(length), quadraticK(quadraticK) {
172 }
173 };
174
175 } // namespace OpenMM
176
177 #endif /*OPENMM_AMOEBA_BOND_FORCE_H_*/
OpenMM::AmoebaBondForce::_globalQuarticK
double _globalQuarticK
Definition: AmoebaBondForce.h:151
OpenMM::Context
A Context stores the complete state of a simulation.
Definition: Context.h:67
OpenMM::AmoebaBondForce
This class implements an interaction between pairs of particles that varies with the distance between...
Definition: AmoebaBondForce.h:54
OpenMM::Force
Force objects apply forces to the particles in a System, or alter their behavior in other ways...
Definition: Force.h:65
OpenMM::AmoebaBondForce::getNumBonds
int getNumBonds() const
Get the number of bond stretch terms in the potential function.
Definition: AmoebaBondForce.h:65
OpenMM::AmoebaBondForce::usesPeriodicBoundaryConditions
bool usesPeriodicBoundaryConditions() const
Returns whether or not this force makes use of periodic boundary conditions.
Definition: AmoebaBondForce.h:147
OpenMM
Definition: AndersenThermostat.h:40