OpenMM Namespace Reference

This file provides a variety of macros useful in test cases. More...

Classes
class	AndersenThermostat
	This class uses the Andersen method to maintain constant temperature. More...
class	BrownianIntegrator
	This is an Integrator which simulates a System using Brownian dynamics. More...
class	CMAPTorsionForce
	This class implements an interaction between pairs of dihedral angles. More...
class	CMMotionRemover
	This class prevents the center of mass of a System from drifting. More...
class	Context
	A Context stores the complete state of a simulation. More...
class	CustomAngleForce
	This class implements interactions between sets of three particles that depend on the angle between them. More...
class	CustomBondForce
	This class implements bonded interactions between pairs of particles. More...
class	CustomCompoundBondForce
	This class supports a wide variety of bonded interactions. More...
class	CustomExternalForce
	This class implements an "external" force on particles. More...
class	CustomGBForce
	This class implements complex, multiple stage nonbonded interactions between particles. More...
class	CustomHbondForce
	This class supports a wide variety of energy functions used to represent hydrogen bonding. More...
class	CustomIntegrator
	This is an Integrator that can be used to implemented arbitrary, user defined integration algorithms. More...
class	CustomNonbondedForce
	This class implements nonbonded interactions between particles. More...
class	CustomTorsionForce
	This class implements interactions between sets of four particles that depend on the torsion angle between them. More...
class	Force
	Force objects apply forces to the particles in a System, or alter their behavior in other ways. More...
class	GBSAOBCForce
	This class implements an implicit solvation force using the GBSA-OBC model. More...
class	GBVIForce
	This class implements an implicit solvation force using the GB/VI model. More...
class	HarmonicAngleForce
	This class implements an interaction between groups of three particles that varies harmonically with the angle between them. More...
class	HarmonicBondForce
	This class implements an interaction between pairs of particles that varies harmonically with the distance between them. More...
class	Integrator
	An Integrator defines a method for simulating a System by integrating the equations of motion. More...
class	AndersenThermostatImpl
	This is the internal implementation of AndersenThermostat. More...
class	CMAPTorsionForceImpl
	This is the internal implementation of CMAPTorsionForce. More...
class	CMMotionRemoverImpl
	This is the internal implementation of CMMotionRemover. More...
class	ContextImpl
	This is the internal implementation of a Context. More...
class	CustomAngleForceImpl
	This is the internal implementation of CustomAngleForce. More...
class	CustomBondForceImpl
	This is the internal implementation of CustomBondForce. More...
class	CustomCompoundBondForceImpl
	This is the internal implementation of CustomCompoundBondForce. More...
class	CustomExternalForceImpl
	This is the internal implementation of CustomExternalForce. More...
class	CustomGBForceImpl
	This is the internal implementation of CustomGBForce. More...
class	CustomHbondForceImpl
	This is the internal implementation of CustomHbondForce. More...
class	CustomNonbondedForceImpl
	This is the internal implementation of CustomNonbondedForce. More...
class	CustomTorsionForceImpl
	This is the internal implementation of CustomTorsionForce. More...
class	ForceImpl
	A ForceImpl provides the internal implementation of a Force. More...
class	GBSAOBCForceImpl
	This is the internal implementation of GBSAOBCForce. More...
class	GBVIForceImpl
	This is the internal implementation of GBVIForce. More...
class	HarmonicAngleForceImpl
	This is the internal implementation of HarmonicAngleForce. More...
class	HarmonicBondForceImpl
	This is the internal implementation of HarmonicBondForce. More...
class	MonteCarloBarostatImpl
	This is the internal implementation of MonteCarloBarostat. More...
class	NonbondedForceImpl
	This is the internal implementation of NonbondedForce. More...
class	PeriodicTorsionForceImpl
	This is the internal implementation of PeriodicTorsionForce. More...
class	RBTorsionForceImpl
	This is the internal implementation of RBTorsionForce. More...
class	SplineFitter
	SplineFitter provides routines for performing cubic spline interpolation. More...
class	LangevinIntegrator
	This is an Integrator which simulates a System using Langevin dynamics. More...
class	LocalEnergyMinimizer
	Given a Context, this class searches for a new set of particle positions that represent a local minimum of the potential energy. More...
class	MonteCarloBarostat
	This class uses a Monte Carlo algorithm to adjust the size of the periodic box, simulating the effect of constant pressure. More...
class	NonbondedForce
	This class implements nonbonded interactions between particles, including a Coulomb force to represent electrostatics and a Lennard-Jones force to represent van der Waals interactions. More...
class	OpenMMException
	This class is used for all exceptions thrown by OpenMM. More...
class	PeriodicTorsionForce
	This class implements an interaction between groups of four particles that varies periodically with the torsion angle between them. More...
class	RBTorsionForce
	This class implements an interaction between groups of four particles that varies with the torsion angle between them according to the Ryckaert-Bellemans potential. More...
class	State
	A State object records a snapshot of the current state of a simulation at a point in time. More...
class	System
	This class represents a molecular system. More...
class	VariableLangevinIntegrator
	This is an error contolled, variable time step Integrator that simulates a System using Langevin dynamics. More...
class	VariableVerletIntegrator
	This is an error contolled, variable time step Integrator that simulates a System using the leap-frog Verlet algorithm. More...
class	Vec3
	This class represents a three component vector. More...
class	VerletIntegrator
	This is an Integrator which simulates a System using the leap-frog Verlet algorithm. More...
class	VirtualSite
	A VirtualSite describes the rules for computing a particle's position based on other particles. More...
class	TwoParticleAverageSite
	This is a VirtualSite that computes the particle location as a weighted average of two other particle's locations. More...
class	ThreeParticleAverageSite
	This is a VirtualSite that computes the particle location as a weighted average of three other particle's locations. More...
class	OutOfPlaneSite
	This is a VirtualSite that computes the particle location based on three other particles' locations. More...
class	Kernel
	A Kernel encapsulates a particular implementation of a calculation that can be performed on the data in a Context. More...
class	KernelFactory
	A KernelFactory is an object that can create KernelImpls. More...
class	KernelImpl
	A KernelImpl defines the internal implementation of a Kernel object. More...
class	Platform
	A Platform defines an implementation of all the kernels needed to perform some calculation. More...
class	XmlSerializer
	XmlSerializer is used for serializing objects as XML, and for reconstructing them again. More...

Functions
void OPENMM_EXPORT	throwException (const char *file, int line, const std::string &details)
template<class CHAR , class TRAITS >
std::basic_ostream< CHAR, TRAITS > &	operator<< (std::basic_ostream< CHAR, TRAITS > &o, const Vec3 &v)

Variables
class OPENMM_EXPORT	Force
class OPENMM_EXPORT	VirtualSite

Detailed Description

This file provides a variety of macros useful in test cases.

Function Documentation

std::basic_ostream<CHAR,TRAITS>& OpenMM::operator<<	(	std::basic_ostream< CHAR, TRAITS > &	o,
		const Vec3 &	v
	)

void OPENMM_EXPORT OpenMM::throwException	(	const char *	file,
		int	line,
		const std::string &	details
	)

Variable Documentation

class OPENMM_EXPORT Force

class OPENMM_EXPORT VirtualSite