src.custom_io Namespace Reference

Classes
class	Gen_Reader
	Finite state machine for parsing custom GROMACS force field files. More...

Variables
list	cptypes = [None, 'CPGAUSS', 'CPEXPG', 'CPGEXP']
	Types of counterpoise correction. More...
list	ndtypes = [None]
	Types of NDDO correction. More...
dictionary	fdict
	Section -> Interaction type dictionary. More...
dictionary	pdict
	Interaction type -> Parameter Dictionary. More...

Variable Documentation

cptypes

list src.custom_io.cptypes = [None, 'CPGAUSS', 'CPEXPG', 'CPGEXP']

Types of counterpoise correction.

Definition at line 16 of file custom_io.py.

fdict

dictionary src.custom_io.fdict

Initial value:

=  {
    'counterpoise'  : cptypes    }

Section -> Interaction type dictionary.

Definition at line 21 of file custom_io.py.

ndtypes

list src.custom_io.ndtypes = [None]

Types of NDDO correction.

Definition at line 18 of file custom_io.py.

pdict

dictionary src.custom_io.pdict

Initial value:

=  {'CPGAUSS':{3:'A', 4:'B', 5:'C'},
         'CPGEXP' :{3:'A', 4:'B', 5:'G', 6:'X'},
         'CPEXPG' :{3:'A1', 4:'B', 5:'X0', 6:'A2'}
         }

Interaction type -> Parameter Dictionary.

Definition at line 25 of file custom_io.py.