- Main Page
- Related Pages
- Classes
- Files

- File List

# AmoebaAngleForce.h

    00001 #ifndef OPENMM_AMOEBA_ANGLE_FORCE_H_
    00002 #define OPENMM_AMOEBA_ANGLE_FORCE_H_
    00003
    00004 /* -------------------------------------------------------------------------- *
    00005  *                              OpenMMAmoeba                                  *
    00006  * -------------------------------------------------------------------------- *
    00007  * This is part of the OpenMM molecular simulation toolkit originating from   *
    00008  * Simbios, the NIH National Center for Physics-Based Simulation of           *
    00009  * Biological Structures at Stanford, funded under the NIH Roadmap for        *
    00010  * Medical Research, grant U54 GM072970. See https://simtk.org.               *
    00011  *                                                                            *
    00012  * Portions copyright (c) 2008-2012 Stanford University and the Authors.      *
    00013  * Authors: Mark Friedrichs, Peter Eastman                                    *
    00014  * Contributors:                                                              *
    00015  *                                                                            *
    00016  * Permission is hereby granted, free of charge, to any person obtaining a    *
    00017  * copy of this software and associated documentation files (the "Software"), *
    00018  * to deal in the Software without restriction, including without limitation  *
    00019  * the rights to use, copy, modify, merge, publish, distribute, sublicense,   *
    00020  * and/or sell copies of the Software, and to permit persons to whom the      *
    00021  * Software is furnished to do so, subject to the following conditions:       *
    00022  *                                                                            *
    00023  * The above copyright notice and this permission notice shall be included in *
    00024  * all copies or substantial portions of the Software.                        *
    00025  *                                                                            *
    00026  * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
    00027  * IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,   *
    00028  * FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL    *
    00029  * THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM,    *
    00030  * DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR      *
    00031  * OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE  *
    00032  * USE OR OTHER DEALINGS IN THE SOFTWARE.                                     *
    00033  * -------------------------------------------------------------------------- */
    00034
    00035 #include "openmm/Force.h"
    00036 #include "internal/windowsExportAmoeba.h"
    00037 #include <vector>
    00038
    00039 namespace OpenMM {
    00040
    00052 class OPENMM_EXPORT_AMOEBA AmoebaAngleForce : public Force {
    00053
    00054 public:
    00055
    00059     AmoebaAngleForce();
    00060
    00064     int getNumAngles() const {
    00065         return angles.size();
    00066     }
    00067
    00073     void setAmoebaGlobalAngleCubic( double cubicK );
    00074
    00080     double getAmoebaGlobalAngleCubic( void ) const;
    00081
    00087     void setAmoebaGlobalAngleQuartic( double quarticK );
    00088
    00094     double getAmoebaGlobalAngleQuartic( void ) const;
    00095
    00101     void setAmoebaGlobalAnglePentic( double penticK );
    00102
    00108     double getAmoebaGlobalAnglePentic( void ) const;
    00109
    00115     void setAmoebaGlobalAngleSextic( double sexticK );
    00116
    00122     double getAmoebaGlobalAngleSextic( void ) const;
    00123
    00134     int addAngle(int particle1, int particle2, int particle3, double length, double quadraticK );
    00135
    00146     void getAngleParameters(int index, int& particle1, int& particle2, int& particle3, double& length, double& quadraticK ) const;
    00147
    00158     void setAngleParameters(int index, int particle1, int particle2, int particle3, double length, double quadraticK );
    00168     void updateParametersInContext(Context& context);
    00169
    00170 protected:
    00171     ForceImpl* createImpl() const;
    00172     double _globalCubicK, _globalQuarticK, _globalPenticK, _globalSexticK;
    00173 private:
    00174     class AngleInfo;
    00175     std::vector<AngleInfo> angles;
    00176 };
    00177
    00182 class AmoebaAngleForce::AngleInfo {
    00183 public:
    00184     int particle1, particle2, particle3;
    00185     double length, quadraticK;
    00186     AngleInfo() {
    00187         particle1 = particle2  = particle3 = -1;
    00188         length    = quadraticK = 0.0;
    00189     }
    00190     AngleInfo(int particle1, int particle2, int particle3, double length, double  quadraticK ) :
    00191         particle1(particle1), particle2(particle2), particle3(particle3), length(length), quadraticK(quadraticK)  {
    00192     }
    00193 };
    00194
    00195 } // namespace OpenMM
    00196
    00197 #endif /*OPENMM_AMOEBA_ANGLE_FORCE_H_*/