pele.potentials.WCAAtomList

class pele.potentials.WCAAtomList

define the python interface to the c++ WCA implementation

Methods

NumericalDerivative(x[, eps])
NumericalHessian(x[, eps])
getEnergy(x)
getEnergyGradient(x)
getEnergyGradientHessian(x)
getEnergyGradientHessianInPlace(x, grad, hess)
getEnergyGradientInPlace(x, grad)
getGradient(x)
getHessian(x)
getHessianInPlace(x, hess)	In Place gradient and hessian calls

Attributes