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CMAPTorsionForce.h
1 #ifndef OPENMM_CMAPTORSIONFORCE_H_
2 #define OPENMM_CMAPTORSIONFORCE_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) 2010-2015 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
55 class OPENMM_EXPORT CMAPTorsionForce : public Force {
56 public:
60 CMAPTorsionForce();
64 int getNumMaps() const {
65 return maps.size();
66 }
70 int getNumTorsions() const {
71 return torsions.size();
72 }
83 int addMap(int size, const std::vector<double>& energy);
94 void getMapParameters(int index, int& size, std::vector<double>& energy) const;
105 void setMapParameters(int index, int size, const std::vector<double>& energy);
120 int addTorsion(int map, int a1, int a2, int a3, int a4, int b1, int b2, int b3, int b4);
135 void getTorsionParameters(int index, int& map, int& a1, int& a2, int& a3, int& a4, int& b1, int& b2, int& b3, int& b4) const;
150 void setTorsionParameters(int index, int map, int a1, int a2, int a3, int a4, int b1, int b2, int b3, int b4);
161 void updateParametersInContext(Context& context);
168 bool usesPeriodicBoundaryConditions() const {
169 return false;
170 }
171 protected:
172 ForceImpl* createImpl() const;
173 private:
174 class MapInfo;
175 class CMAPTorsionInfo;
176 std::vector<MapInfo> maps;
177 std::vector<CMAPTorsionInfo> torsions;
178 };
179
184 class CMAPTorsionForce::MapInfo {
185 public:
186 int size;
187 std::vector<double> energy;
188 MapInfo() {
189 size = -1;
190 }
191 MapInfo(int size, const std::vector<double>& energy) :
192 size(size), energy(energy) {
193 }
194 };
195
200 class CMAPTorsionForce::CMAPTorsionInfo {
201 public:
202 int map, a1, a2, a3, a4, b1, b2, b3, b4;
203 CMAPTorsionInfo() {
204 map = a1 = a2 = a3 = a4 = b1 = b2 = b3 = b4 = -1;
205 }
206 CMAPTorsionInfo(int map, int a1, int a2, int a3, int a4, int b1, int b2, int b3, int b4) :
207 map(map), a1(a1), a2(a2), a3(a3), a4(a4), b1(b1), b2(b2), b3(b3), b4(b4) {
208 }
209 };
210
211 } // namespace OpenMM
212
213 #endif /*OPENMM_CMAPTORSIONFORCE_H_*/
OpenMM::Context
A Context stores the complete state of a simulation.
Definition: Context.h:67
OpenMM::CMAPTorsionForce::usesPeriodicBoundaryConditions
bool usesPeriodicBoundaryConditions() const
Returns whether or not this force makes use of periodic boundary conditions.
Definition: CMAPTorsionForce.h:168
OpenMM::Force
Force objects apply forces to the particles in a System, or alter their behavior in other ways...
Definition: Force.h:65
OpenMM::CMAPTorsionForce::getNumMaps
int getNumMaps() const
Get the number of maps that have been defined.
Definition: CMAPTorsionForce.h:64
OpenMM::CMAPTorsionForce
This class implements an interaction between pairs of dihedral angles.
Definition: CMAPTorsionForce.h:55
OpenMM::CMAPTorsionForce::getNumTorsions
int getNumTorsions() const
Get the number of CMAP torsion terms in the potential function.
Definition: CMAPTorsionForce.h:70
OpenMM
Definition: AndersenThermostat.h:40