ForceBalance API  1.3
Automated optimization of force fields and empirical potentials
Classes | Namespaces | Functions | Variables
quantity.py File Reference

Go to the source code of this file.

Classes

class  src.quantity.Quantity
 Base class for thermodynamical quantity used for fitting. More...
 
class  src.quantity.Quantity_Density
 
class  src.quantity.Quantity_H_vap
 

Namespaces

 src.quantity
 

Functions

def src.quantity.mean_stderr (ts)
 Return mean and standard deviation of a time series ts. More...
 
def src.quantity.energy_derivatives (engine, FF, mvals, h, pgrad, length, AGrad=True)
 Compute the first derivatives of a set of snapshot energies with respect to the force field parameters. More...
 

Variables

 src.quantity.logger = getLogger(__name__)