mcpele
1.0.0
The Monte Carlo Python Energy Landscape Explorer
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_distance | pele::BaseHarmonic | [protected] |
_get_distance(const pele::Array< double > &x)=0 | pele::BaseHarmonic | [protected, pure virtual] |
_k | pele::BaseHarmonic | [protected] |
_ndim | pele::BaseHarmonic | [protected] |
_nparticles | pele::BaseHarmonic | [protected] |
_origin | pele::BaseHarmonic | [protected] |
add_energy_gradient(Array< double > x, Array< double > grad) | pele::BasePotential | [inline, virtual] |
add_energy_gradient_hessian(Array< double > x, Array< double > grad, Array< double > hess) | pele::BasePotential | [inline, virtual] |
BaseHarmonic(pele::Array< double > origin, double k, size_t ndim) | pele::BaseHarmonic | [inline, protected] |
get_energy(pele::Array< double > x) | pele::BaseHarmonic | [inline, virtual] |
get_energy_gradient(pele::Array< double > x, pele::Array< double > grad) | pele::BaseHarmonic | [inline, virtual] |
get_energy_gradient_hessian(Array< double > x, Array< double > grad, Array< double > hess) | pele::BasePotential | [inline, virtual] |
get_hessian(Array< double > x, Array< double > hess) | pele::BasePotential | [inline, virtual] |
get_k() | pele::BaseHarmonic | [inline] |
numerical_gradient(Array< double > x, Array< double > grad, double eps=1e-6) | pele::BasePotential | [inline, virtual] |
numerical_hessian(Array< double > x, Array< double > hess, double eps=1e-6) | pele::BasePotential | [inline, virtual] |
set_k(double newk) | pele::BaseHarmonic | [inline] |
~BaseHarmonic() | pele::BaseHarmonic | [inline, virtual] |
~BasePotential() | pele::BasePotential | [inline, virtual] |