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# AmoebaOutOfPlaneBendForce.h

    00001 #ifndef OPENMM_AMOEBA_OUT_OF_PLANE_BEND_FORCE_H_
    00002 #define OPENMM_AMOEBA_OUT_OF_PLANE_BEND_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
    00049 class OPENMM_EXPORT_AMOEBA AmoebaOutOfPlaneBendForce : public Force {
    00050
    00051 public:
    00052
    00056     AmoebaOutOfPlaneBendForce();
    00057
    00061     int getNumOutOfPlaneBends() const {
    00062         return outOfPlaneBends.size();
    00063     }
    00064
    00070     void setAmoebaGlobalOutOfPlaneBendCubic(double cubicK);
    00071
    00077     double getAmoebaGlobalOutOfPlaneBendCubic(void) const;
    00078
    00084     void setAmoebaGlobalOutOfPlaneBendQuartic(double quarticK);
    00085
    00091     double getAmoebaGlobalOutOfPlaneBendQuartic(void) const;
    00092
    00098     void setAmoebaGlobalOutOfPlaneBendPentic(double penticK);
    00099
    00105     double getAmoebaGlobalOutOfPlaneBendPentic(void) const;
    00106
    00112     void setAmoebaGlobalOutOfPlaneBendSextic(double sexticK);
    00113
    00119     double getAmoebaGlobalOutOfPlaneBendSextic(void) const;
    00120
    00131     int addOutOfPlaneBend(int particle1, int particle2, int particle3, int particle4, double k);
    00132
    00143     void getOutOfPlaneBendParameters(int index, int& particle1, int& particle2, int& particle3, int& particle4, double& k) const;
    00144
    00155     void setOutOfPlaneBendParameters(int index, int particle1, int particle2, int particle3, int particle4, double k);
    00165     void updateParametersInContext(Context& context);
    00166
    00167 protected:
    00168     ForceImpl* createImpl() const;
    00169     double _globalCubicK, _globalQuarticK, _globalPenticK, _globalSexticK;
    00170 private:
    00171     class OutOfPlaneBendInfo;
    00172     std::vector<OutOfPlaneBendInfo> outOfPlaneBends;
    00173 };
    00174
    00179 class AmoebaOutOfPlaneBendForce::OutOfPlaneBendInfo {
    00180 public:
    00181     int particle1, particle2, particle3, particle4;
    00182     double k;
    00183     OutOfPlaneBendInfo() {
    00184         particle1 = particle2  = particle3 = particle4 = -1;
    00185         k   = 0.0;
    00186     }
    00187     OutOfPlaneBendInfo(int particle1, int particle2, int particle3, int particle4,
    00188                            double k) :
    00189                     particle1(particle1), particle2(particle2), particle3(particle3), particle4(particle4), k(k) {
    00190
    00191     }
    00192 };
    00193
    00194 } // namespace OpenMM
    00195
    00196 #endif /*OPENMM_AMOEBA_OUT_OF_PLANE_BEND_FORCE_H_*/