__init__(value, force_constant=100.0, slope=0.0)[source]#

Constructor.

Set a restraint on the value of a collective variable.

The expression for the bias is:

$k/2 (x - a)^2 + m (x - a)$

The default restraint is purely harmonic.

Parameters:
• value (int, float, Type) – The value of the restraint. Use ‘int’ or ‘float’ for dimensionless collective variables.

• force_constant (float) – The force constant (k) for the harmonic term of the restraint.

• slope (float) – The slope (m) for the linar term of the restraint.

Methods

 __init__(value[, force_constant, slope]) Constructor. Get the force constant (k) for the harmonic term of the restraint. Get the slope (m) for the linear term of the restraint. Get the value of the bound. setForceConstant(force_constant) Set the force constant (k) for the harmonic term of the restraint. setSlope(slope) Set the slope (m) for the linear term of the restraint. setValue(value) Set the value of the bound.
getForceConstant()[source]#

Get the force constant (k) for the harmonic term of the restraint.

Returns:

force_constant – The force constant for the harmonic term of the restraint.

Return type:

float

getSlope()[source]#

Get the slope (m) for the linear term of the restraint.

Returns:

slope – The slope for the linear term of the restraint.

Return type:

float

getValue()[source]#

Get the value of the bound.

Returns:

value – The value of the bound.

Return type:

int, float, Type

setForceConstant(force_constant)[source]#

Set the force constant (k) for the harmonic term of the restraint.

Parameters:

force_constant (float) – The force constant for the harmonic term of the restraint.

setSlope(slope)[source]#

Set the slope (m) for the linear term of the restraint.

Parameters:

slope (float) – The slope for the linear term of the restraint.

setValue(value)[source]#

Set the value of the bound.

Parameters:

value (int, float, Type) – The value of the bound.