#ifndef OPENMM_AMOEBA_HARMONIC_IN_PLANE_ANGLE_FORCE_H_ #define OPENMM_AMOEBA_HARMONIC_IN_PLANE_ANGLE_FORCE_H_ /* -------------------------------------------------------------------------- * * OpenMMAmoeba * * -------------------------------------------------------------------------- * * This is part of the OpenMM molecular simulation toolkit originating from * * Simbios, the NIH National Center for Physics-Based Simulation of * * Biological Structures at Stanford, funded under the NIH Roadmap for * * Medical Research, grant U54 GM072970. See https://simtk.org. * * * * Portions copyright (c) 2008-2012 Stanford University and the Authors. * * Authors: Mark Friedrichs, Peter Eastman * * Contributors: * * * * Permission is hereby granted, free of charge, to any person obtaining a * * copy of this software and associated documentation files (the "Software"), * * to deal in the Software without restriction, including without limitation * * the rights to use, copy, modify, merge, publish, distribute, sublicense, * * and/or sell copies of the Software, and to permit persons to whom the * * Software is furnished to do so, subject to the following conditions: * * * * The above copyright notice and this permission notice shall be included in * * all copies or substantial portions of the Software. * * * * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR * * IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, * * FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL * * THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, * * DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR * * OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE * * USE OR OTHER DEALINGS IN THE SOFTWARE. * * -------------------------------------------------------------------------- */ #include "openmm/Force.h" #include "openmm/internal/windowsExport.h" #include namespace OpenMM { /** * This class implements an interaction at trigonal centers corresponding to the projected in-plane angle bend energy * between four particles. The interaction is defined by a 6th order polynomial in the angle between them. Only the * quadratic term is set per-angle. The coefficients of the higher order terms each have a single value that * is set globally. * * To use it, create an AmoebaHarmonicInPlaneAngle object then call addAngle() once for each angle. After * an angle has been added, you can modify its force field parameters by calling setAngleParameters(). */ class OPENMM_EXPORT AmoebaHarmonicInPlaneAngleForce : public Force { public: /** * Create an AmoebaHarmonicAngleForce. */ AmoebaHarmonicInPlaneAngleForce(); /** * Get the number of in-plane angle terms in the potential function */ int getNumAngles() const { return angles.size(); } /** * Set the global cubic term * * @param cubicK the cubic force constant for the angle */ void setAmoebaGlobalHarmonicInPlaneAngleCubic( double cubicK ); /** * Get the global cubic term * * @return global cubicK term */ double getAmoebaGlobalHarmonicInPlaneAngleCubic( void ) const; /** * Set the global quartic term * * @param quarticK the quartic force constant for the angle */ void setAmoebaGlobalHarmonicInPlaneAngleQuartic( double quarticK ); /** * Get the global quartic term * * @return global quartic term */ double getAmoebaGlobalHarmonicInPlaneAngleQuartic( void ) const; /** * Set the global pentic term * * @param penticK the pentic force constant for the angle */ void setAmoebaGlobalHarmonicInPlaneAnglePentic( double penticK ); /** * Get the global pentic term * * @return global penticK term */ double getAmoebaGlobalHarmonicInPlaneAnglePentic( void ) const; /** * Set the global sextic term * * @param sexticK the sextic force constant for the angle */ void setAmoebaGlobalHarmonicInPlaneAngleSextic( double sexticK ); /** * Get the global sextic term * * @return global sextic term */ double getAmoebaGlobalHarmonicInPlaneAngleSextic( void ) const; /** * Add an angle term to the force field. * * @param particle1 the index of the first particle connected by the angle * @param particle2 the index of the second particle connected by the angle * @param particle3 the index of the third particle connected by the angle * @param particle4 the index of the fourth particle connected by the angle * @param length the equilibrium angle, measured in radians * @param quadratic k the quadratic force constant for the angle measured in kJ/mol/radian^2 * @return the index of the angle that was added */ int addAngle(int particle1, int particle2, int particle3, int particle4, double length, double quadraticK ); /** * Get the force field parameters for an angle term. * * @param index the index of the angle for which to get parameters * @param particle1 the index of the first particle connected by the angle * @param particle2 the index of the second particle connected by the angle * @param particle3 the index of the third particle connected by the angle * @param particle4 the index of the fourth particle connected by the angle * @param length the equilibrium angle, measured in radians * @param quadratic k the quadratic force constant for the angle measured in kJ/mol/radian^2 */ void getAngleParameters(int index, int& particle1, int& particle2, int& particle3, int& particle4, double& length, double& quadraticK ) const; /** * Set the force field parameters for an angle term. * * @param index the index of the angle for which to set parameters * @param particle1 the index of the first particle connected by the angle * @param particle2 the index of the second particle connected by the angle * @param particle3 the index of the third particle connected by the angle * @param particle4 the index of the fourth particle connected by the angle * @param length the equilibrium angle, measured in radians * @param quadratic k the quadratic force constant for the angle, measured in kJ/mol/radian^2 */ void setAngleParameters(int index, int particle1, int particle2, int particle3, int particle4, double length, double quadraticK ); protected: ForceImpl* createImpl(); double _globalCubicK, _globalQuarticK, _globalPenticK, _globalSexticK; private: class AngleInfo; std::vector angles; }; class AmoebaHarmonicInPlaneAngleForce::AngleInfo { public: int particle1, particle2, particle3, particle4; double length, quadraticK; AngleInfo() { particle1 = particle2 = particle3 = particle4 = -1; length = quadraticK = 0.0; } AngleInfo(int particle1, int particle2, int particle3, int particle4, double length, double quadraticK ) : particle1(particle1), particle2(particle2), particle3(particle3), particle4(particle4), length(length), quadraticK(quadraticK) { } }; } // namespace OpenMM #endif /*OPENMM_AMOEBA_HARMONIC_IN_PLANE_ANGLE_FORCE_H_*/