This class supports a wide variety of bonded interactions. More...

Inheritance diagram for CustomCompoundBondForce:

Public Member Functions
def	__del__
	del(OpenMM::CustomCompoundBondForce self) More...

def	getNumParticlesPerBond
	getNumParticlesPerBond(CustomCompoundBondForce self) -> int More...

def	getNumBonds
	getNumBonds(CustomCompoundBondForce self) -> int More...

def	getNumPerBondParameters
	getNumPerBondParameters(CustomCompoundBondForce self) -> int More...

def	getNumGlobalParameters
	getNumGlobalParameters(CustomCompoundBondForce self) -> int More...

def	getNumTabulatedFunctions
	getNumTabulatedFunctions(CustomCompoundBondForce self) -> int More...

def	getNumFunctions
	getNumFunctions(CustomCompoundBondForce self) -> int More...

def	getEnergyFunction
	getEnergyFunction(CustomCompoundBondForce self) -> std::string const & More...

def	setEnergyFunction
	setEnergyFunction(CustomCompoundBondForce self, std::string const & energy) More...

def	addPerBondParameter
	addPerBondParameter(CustomCompoundBondForce self, std::string const & name) -> int More...

def	getPerBondParameterName
	getPerBondParameterName(CustomCompoundBondForce self, int index) -> std::string const & More...

def	setPerBondParameterName
	setPerBondParameterName(CustomCompoundBondForce self, int index, std::string const & name) More...

def	addGlobalParameter
	addGlobalParameter(CustomCompoundBondForce self, std::string const & name, double defaultValue) -> int More...

def	getGlobalParameterName
	getGlobalParameterName(CustomCompoundBondForce self, int index) -> std::string const & More...

def	setGlobalParameterName
	setGlobalParameterName(CustomCompoundBondForce self, int index, std::string const & name) More...

def	getGlobalParameterDefaultValue
	getGlobalParameterDefaultValue(CustomCompoundBondForce self, int index) -> double More...

def	setGlobalParameterDefaultValue
	setGlobalParameterDefaultValue(CustomCompoundBondForce self, int index, double defaultValue) More...

def	addBond
	addBond(CustomCompoundBondForce self, vectori particles, vectord parameters) -> int More...

def	getBondParameters
	getBondParameters(CustomCompoundBondForce self, int index) More...

def	setBondParameters
	setBondParameters(CustomCompoundBondForce self, int index, vectori particles, vectord parameters) More...

def	addTabulatedFunction
	addTabulatedFunction(CustomCompoundBondForce self, std::string const & name, TabulatedFunction function) -> int More...

def	getTabulatedFunction
	getTabulatedFunction(CustomCompoundBondForce self, int index) -> TabulatedFunction getTabulatedFunction(CustomCompoundBondForce self, int index) -> TabulatedFunction More...

def	getTabulatedFunctionName
	getTabulatedFunctionName(CustomCompoundBondForce self, int index) -> std::string const & More...

def	addFunction
	addFunction(CustomCompoundBondForce self, std::string const & name, vectord values, double min, double max) -> int More...

def	getFunctionParameters
	getFunctionParameters(CustomCompoundBondForce self, int index) More...

def	setFunctionParameters
	setFunctionParameters(CustomCompoundBondForce self, int index, std::string const & name, vectord values, double min, double max) More...

def	updateParametersInContext
	updateParametersInContext(CustomCompoundBondForce self, Context context) More...

def	__init__
	init(OpenMM::CustomCompoundBondForce self, int numParticles, std::string const & energy) -> CustomCompoundBondForce init(OpenMM::CustomCompoundBondForce self, CustomCompoundBondForce other) -> CustomCompoundBondForce More...

Public Member Functions inherited from Force
def	__init__

def	__del__
	del(OpenMM::Force self) More...

def	getForceGroup
	getForceGroup(Force self) -> int More...

def	setForceGroup
	setForceGroup(Force self, int group) More...

def	__copy__

def	__deepcopy__

Public Attributes
	this

Detailed Description

This class supports a wide variety of bonded interactions.

It defines a "bond" as a single energy term that depends on the positions of a fixed set of particles. The number of particles involved in a bond, and how the energy depends on their positions, is configurable. It may depend on the positions of individual particles, the distances between pairs of particles, the angles formed by sets of three particles, and the dihedral angles formed by sets of four particles.

We refer to the particles in a bond as p1, p2, p3, etc. For each bond, CustomCompoundBondForce evaluates a user supplied algebraic expression to determine the interaction energy. The expression may depend on the following variables and functions:

x1, y1, z1, x2, y2, z2, etc.: The x, y, and z coordinates of the particle positions. For example, x1 is the x coordinate of particle p1, and y3 is the y coordinate of particle p3.
distance(p1, p2): the distance between particles p1 and p2 (where "p1" and "p2" may be replaced by the names of whichever particles you want to calculate the distance between).
angle(p1, p2, p3): the angle formed by the three specified particles.
dihedral(p1, p2, p3, p4): the dihedral angle formed by the four specified particles.

The expression also may involve tabulated functions, and may depend on arbitrary global and per-bond parameters.

To use this class, create a CustomCompoundBondForce object, passing an algebraic expression to the constructor that defines the interaction energy of each bond. Then call addPerBondParameter() to define per-bond parameters and addGlobalParameter() to define global parameters. The values of per-bond parameters are specified as part of the system definition, while values of global parameters may be modified during a simulation by calling Context::setParameter().

Next, call addBond() to define bonds and specify their parameter values. After a bond has been added, you can modify its parameters by calling setBondParameters(). This will have no effect on Contexts that already exist unless you call updateParametersInContext().

As an example, the following code creates a CustomCompoundBondForce that implements a Urey-Bradley potential. This is an interaction between three particles that depends on the angle formed by p1-p2-p3, and on the distance between p1 and p3.

CustomCompoundBondForce* force = new CustomCompoundBondForce(3, "0.5*(kangle*(angle(p1,p2,p3)-theta0)^2+kbond*(distance(p1,p3)-r0)^2)");

This force depends on four parameters: kangle, kbond, theta0, and r0. The following code defines these as per-bond parameters:


force->addPerBondParameter("kangle");
force->addPerBondParameter("kbond");
force->addPerBondParameter("theta0");
force->addPerBondParameter("r0");

Expressions may involve the operators + (add), - (subtract), * (multiply), / (divide), and ^ (power), and the following functions: sqrt, exp, log, sin, cos, sec, csc, tan, cot, asin, acos, atan, sinh, cosh, tanh, erf, erfc, min, max, abs, step, delta. All trigonometric functions are defined in radians, and log is the natural logarithm. step(x) = 0 if x is less than 0, 1 otherwise. delta(x) = 1 if x is 0, 0 otherwise.

In addition, you can call addTabulatedFunction() to define a new function based on tabulated values. You specify the function by creating a TabulatedFunction object. That function can then appear in the expression.

Constructor & Destructor Documentation

def __del__ ( self )

del(OpenMM::CustomCompoundBondForce self)

References simtk.openmm.openmm.stripUnits().

def __init__	(	self,
		args
	)

init(OpenMM::CustomCompoundBondForce self, int numParticles, std::string const & energy) -> CustomCompoundBondForce init(OpenMM::CustomCompoundBondForce self, CustomCompoundBondForce other) -> CustomCompoundBondForce

Create a CustomCompoundBondForce.

Parameters

numParticles	the number of particles used to define each bond
energy	an algebraic expression giving the interaction energy of each bond as a function of particle positions, inter-particle distances, angles, and dihedrals, and any global and per-bond parameters

References simtk.openmm.openmm.stripUnits().

Member Function Documentation

def addBond	(	self,
		args
	)

addBond(CustomCompoundBondForce self, vectori particles, vectord parameters) -> int

Add a bond to the force

Parameters

particles	the indices of the particles the bond depends on
parameters	the list of per-bond parameter values for the new bond

References simtk.openmm.openmm.stripUnits().

Referenced by Topology.createDisulfideBonds(), and Topology.createStandardBonds().

def addFunction	(	self,
		args
	)

addFunction(CustomCompoundBondForce self, std::string const & name, vectord values, double min, double max) -> int

Add a tabulated function that may appear in the energy expression.

References simtk.openmm.openmm.stripUnits().

def addGlobalParameter	(	self,
		args
	)

addGlobalParameter(CustomCompoundBondForce self, std::string const & name, double defaultValue) -> int

Add a new global parameter that the interaction may depend on.

Parameters

name	the name of the parameter
defaultValue	the default value of the parameter

References simtk.openmm.openmm.stripUnits().

def addPerBondParameter	(	self,
		args
	)

addPerBondParameter(CustomCompoundBondForce self, std::string const & name) -> int

Add a new per-bond parameter that the interaction may depend on.

Parameters

name	the name of the parameter

References simtk.openmm.openmm.stripUnits().

def addTabulatedFunction	(	self,
		args
	)

addTabulatedFunction(CustomCompoundBondForce self, std::string const & name, TabulatedFunction function) -> int

Add a tabulated function that may appear in the energy expression.

Parameters

name	the name of the function as it appears in expressions
function	a TabulatedFunction object defining the function. The TabulatedFunction should have been created on the heap with the "new" operator. The Force takes over ownership of it, and deletes it when the Force itself is deleted.

def getBondParameters	(	self,
		args
	)

getBondParameters(CustomCompoundBondForce self, int index)

Get the properties of a bond.

Parameters

index	the index of the bond to get
particles	the indices of the particles in the bond
parameters	the list of per-bond parameter values for the bond

References simtk.openmm.openmm.stripUnits().

def getEnergyFunction ( self )

getEnergyFunction(CustomCompoundBondForce self) -> std::string const &

Get the algebraic expression that gives the interaction energy of each bond

References simtk.openmm.openmm.stripUnits().

def getFunctionParameters	(	self,
		args
	)

getFunctionParameters(CustomCompoundBondForce self, int index)

Get the parameters for a tabulated function that may appear in the energy expression.

References simtk.openmm.openmm.stripUnits().

def getGlobalParameterDefaultValue	(	self,
		args
	)

getGlobalParameterDefaultValue(CustomCompoundBondForce self, int index) -> double

Get the default value of a global parameter.

Parameters

index the index of the parameter for which to get the default value

References simtk.openmm.openmm.stripUnits().

def getGlobalParameterName	(	self,
		args
	)

getGlobalParameterName(CustomCompoundBondForce self, int index) -> std::string const &

Get the name of a global parameter.

Parameters

index the index of the parameter for which to get the name

References simtk.openmm.openmm.stripUnits().

def getNumBonds ( self )

getNumBonds(CustomCompoundBondForce self) -> int

Get the number of bonds for which force field parameters have been defined.

References simtk.openmm.openmm.stripUnits().

def getNumFunctions ( self )

getNumFunctions(CustomCompoundBondForce self) -> int

Get the number of tabulated functions that have been defined.

References simtk.openmm.openmm.stripUnits().

def getNumGlobalParameters ( self )

getNumGlobalParameters(CustomCompoundBondForce self) -> int

Get the number of global parameters that the interaction depends on.

References simtk.openmm.openmm.stripUnits().

def getNumParticlesPerBond ( self )

getNumParticlesPerBond(CustomCompoundBondForce self) -> int

Get the number of particles used to define each bond.

References simtk.openmm.openmm.stripUnits().

def getNumPerBondParameters ( self )

getNumPerBondParameters(CustomCompoundBondForce self) -> int

Get the number of per-bond parameters that the interaction depends on.

References simtk.openmm.openmm.stripUnits().

def getNumTabulatedFunctions ( self )

getNumTabulatedFunctions(CustomCompoundBondForce self) -> int

Get the number of tabulated functions that have been defined.

References simtk.openmm.openmm.stripUnits().

def getPerBondParameterName	(	self,
		args
	)

getPerBondParameterName(CustomCompoundBondForce self, int index) -> std::string const &

Get the name of a per-bond parameter.

Parameters

index the index of the parameter for which to get the name

References simtk.openmm.openmm.stripUnits().

def getTabulatedFunction	(	self,
		args
	)

getTabulatedFunction(CustomCompoundBondForce self, int index) -> TabulatedFunction getTabulatedFunction(CustomCompoundBondForce self, int index) -> TabulatedFunction

Get a reference to a tabulated function that may appear in the energy expression.

Parameters

index the index of the function to get

References simtk.openmm.openmm.stripUnits().

def getTabulatedFunctionName	(	self,
		args
	)

getTabulatedFunctionName(CustomCompoundBondForce self, int index) -> std::string const &

Get the name of a tabulated function that may appear in the energy expression.

Parameters

index the index of the function to get

References simtk.openmm.openmm.stripUnits().

def setBondParameters	(	self,
		args
	)

setBondParameters(CustomCompoundBondForce self, int index, vectori particles, vectord parameters)

Set the properties of a bond.

Parameters

index	the index of the bond group to set
particles	the indices of the particles in the bond
parameters	the list of per-bond parameter values for the bond

References simtk.openmm.openmm.stripUnits().

def setEnergyFunction	(	self,
		args
	)

setEnergyFunction(CustomCompoundBondForce self, std::string const & energy)

Set the algebraic expression that gives the interaction energy of each bond

References simtk.openmm.openmm.stripUnits().

def setFunctionParameters	(	self,
		args
	)

setFunctionParameters(CustomCompoundBondForce self, int index, std::string const & name, vectord values, double min, double max)

Set the parameters for a tabulated function that may appear in the energy expression.

References simtk.openmm.openmm.stripUnits().

def setGlobalParameterDefaultValue	(	self,
		args
	)

setGlobalParameterDefaultValue(CustomCompoundBondForce self, int index, double defaultValue)

Set the default value of a global parameter.

Parameters

index	the index of the parameter for which to set the default value
name	the default value of the parameter

References simtk.openmm.openmm.stripUnits().

def setGlobalParameterName	(	self,
		args
	)

setGlobalParameterName(CustomCompoundBondForce self, int index, std::string const & name)

Set the name of a global parameter.

Parameters

index	the index of the parameter for which to set the name
name	the name of the parameter

References simtk.openmm.openmm.stripUnits().

def setPerBondParameterName	(	self,
		args
	)

setPerBondParameterName(CustomCompoundBondForce self, int index, std::string const & name)

Set the name of a per-bond parameter.

Parameters

index	the index of the parameter for which to set the name
name	the name of the parameter

References simtk.openmm.openmm.stripUnits().

def updateParametersInContext	(	self,
		args
	)

updateParametersInContext(CustomCompoundBondForce self, Context context)

Update the per-bond parameters in a Context to match those stored in this Force object. This method provides an efficient method to update certain parameters in an existing Context without needing to reinitialize it. Simply call setBondParameters() to modify this object's parameters, then call updateParametersInState() to copy them over to the Context.

This method has several limitations. The only information it updates is the values of per-bond parameters. All other aspects of the Force (such as the energy function) are unaffected and can only be changed by reinitializing the Context. The set of particles involved in a bond cannot be changed, nor can new bonds be added.

References simtk.openmm.openmm.stripUnits().

Member Data Documentation

this

Referenced by System.__init__().

The documentation for this class was generated from the following file:

openmm.py

Public Member Functions

Public Attributes

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation