ForceBalance API: chemistry.py File Reference

ForceBalance API 1.3

Automated optimization of force fields and empirical potentials

src

Go to the source code of this file.

Namespaces
	src.chemistry

Functions
def	src.chemistry.LookupByMass (mass)

def	src.chemistry.BondStrengthByLength (A, B, length, artol=0.33, bias=0.0)

Variables
	src.chemistry.BondEnergies = defaultdict(lambda:defaultdict(dict))

list	src.chemistry.Radii
	Covalent radii from Cordero et al. More...

	src.chemistry.PeriodicTable

list	src.chemistry.Elements

list	src.chemistry.BondChars = ['-','=','3']

string	src.chemistry.data_from_web

	src.chemistry.line = line.expandtabs()

	src.chemistry.BE = float(line.split()[1])

float	src.chemistry.L = float(line.split()[2]) * 0.01

	src.chemistry.atoms = re.split('[-=3]', line.split()[0])

	src.chemistry.A = atoms[0]

	src.chemistry.B = atoms[1]

list	src.chemistry.bo = BondChars.index(re.findall('[-=3]', line.split()[0])[0]) + 1