ForceBalance API  1.3
Automated optimization of force fields and empirical potentials
Functions | Variables
ForceBalance Namespace Reference

Executable script for starting ForceBalance. More...

Functions

def Run_ForceBalance (input_file, debug=False, continue_=False)
 Create instances of ForceBalance components and run the optimizer. More...
 
def process (word, color)
 
def main ()
 

Variables

 all
 

Detailed Description

Executable script for starting ForceBalance.

Function Documentation

◆ main()

def ForceBalance.main ( )

Definition at line 64 of file ForceBalance.py.

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◆ process()

def ForceBalance.process (   word,
  color 
)

Definition at line 55 of file ForceBalance.py.

◆ Run_ForceBalance()

def ForceBalance.Run_ForceBalance (   input_file,
  debug = False,
  continue_ = False 
)

Create instances of ForceBalance components and run the optimizer.

The triumvirate, trifecta, or trinity of components are:

  • The force field
  • The objective function
  • The optimizer Cipher: "All I gotta do here is pull this plug... and there you have to watch Apoc die" Apoc: "TRINITY" chunk

The force field is a class defined in forcefield.py. The objective function is a combination of target classes and a penalty function class. The optimizer is a class defined in this file.

Definition at line 34 of file ForceBalance.py.

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Variable Documentation

◆ all

ForceBalance.all

Definition at line 18 of file ForceBalance.py.