Package schrodinger :: Package application :: Package desmond :: Module systype :: Class DesmondTyper

Class DesmondTyper

object --+    
         |    
 TyperBase --+
             |
            DesmondTyper

Nested Classes

[hide private]

Inherited from TyperBase: __metaclass__

Instance Methods

[hide private]

Inherited from object: __delattr__, __format__, __getattribute__, __hash__, __init__, __new__, __reduce__, __reduce_ex__, __repr__, __setattr__, __sizeof__, __str__, __subclasshook__

Static Methods

[hide private]

detect(struc, filename)

has_rule(rule)

check_rule(systype, rule)

check_system(struc, filename, rule)

get_trait(struc)

Inherited from TyperBase: prepare

Class Variables

[hide private]

NAME = 'desmond'

UNKNOWN = 0
hash(x)

MATURE_REGULAR = 101

MATURE_FEP = 102

MATURE_AFEP = 103

RAW_REGULAR = 201

RAW_FEP = 202

RAW_AFEP = 203

STRING = {101: 'a mature model system created for regular mole...

RULE = {'afep': [103, 203], 'auto': [101, 102, 103, 201, 202, ...

Inherited from TyperBase: typer_cls

Properties

[hide private]

Inherited from object: __class__

Method Details

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Class Variable Details

[hide private]

STRING

Value:

{101: 'a mature model system created for regular molecular dynamics si
mulations',
 102: 'a mature model system created for FEP calculations',
 103: 'a mature model system created for absolute FEP calculations',
 201: 'a raw geometry for regular molecular dynamics simulations',
 202: 'raw geometries created for FEP calculations',
 203: 'raw geometries created for absolute FEP calculations'}

RULE

Value:

{'afep': [103, 203],
 'auto': [101, 102, 103, 201, 202, 203],
 'fep': [102, 103, 202, 203],
 'mature': [101, 102, 103],
 'mature_afep': [103],
 'mature_fep': [102, 103],
 'mature_regular': [101, 103],
 'raw': [201, 202, 203],
...

Class DesmondTyper

detect(struc, filename) Static Method

has_rule(rule) Static Method

check_rule(systype, rule) Static Method

get_trait(struc) Static Method

STRING

RULE

detect(struc, filename)
Static Method

has_rule(rule)
Static Method

check_rule(systype, rule)
Static Method

get_trait(struc)
Static Method