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Class: ChemAtomCharge


    Atom description including partial charges
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Attribute Methods
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Appendix

Inheritance:


Details:

Parent: link chemCompCharge to class ChemCompCharge
Main key: serial
Mandatory Attributes: name, partialCharge, subType, chemCompVarCharges
Known Subclasses: None
Children: None
Constructor: newObj = ChemAtomCharge( chemCompCharge,name=value, partialCharge=value, subType=value, chemCompVarCharges=value, ... )

Attributes (in package)

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Attribute Type Multiplicity Description
name Word 1..1 Name of corresponding ChemComp.ChemAtom. Part of the key for the corresponding ChemComp.ChemAtom  
partialCharge Float 1..1 partial charge value  
serial Int 1..1 Serial number of object. Serves as object main key. Serial numbers of deleted objects are not re-used. Serial numbers can only be set by the implementation. Values are in practice always positive, since negative values are interpreted as a signal to set the next free serial  
subType Int 1..1 Subtype of AbstractChemAtom, used to distinguish Atoms with the same names but different characteristics, to be used in diferent ChemCompVars. Part of the key for the corresponding ChemComp.ChemAtom  
validVegaTypes Line 0..* VegaTypes accepted for ChemAtom in order for the partialCharge to be valid. This parameters is only set for atoms close to out-of-ChemComp links, where the atoms in the linked-to ChemComp may make a difference. Note that this is the full Vega type, including several shells of neighbours, not the shortVegaType kept in ChemComp.ChemAtom  

Inherited Attributes (not in package): applicationDataclassNamefieldNamesinConstructorisDeletedmetaclasspackageNamepackageShortNamequalifiedName

Link Attributes (in package)

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Attribute Type Multiplicity Description
chemAtom ccp.api.molecule.ChemComp.ChemAtom 1..1 Derived. Corresponding ChemAtom  
chemCompCharge ChemCompCharge 1..1 (Parent link). parent link  
chemCompVarCharges ChemCompVarCharge 1..* ChemCompVarForce where ForceAtom is part  
parent ChemCompCharge 1..1 link to parent object - synonym for chemCompCharge  

Inherited Attributes (not in package): accessactiveAccessroottopObject

Attribute Methods (in package)

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Attribute Method Return Parameters Comment
name
getName Word -
setName - Word
partialCharge
getPartialCharge Float -
setPartialCharge - Float
serial
getSerial Int -
setSerial - Int
subType
getSubType Int -
setSubType - Int
validVegaTypes
getValidVegaTypes Line Tuple -
setValidVegaTypes - Line List
addValidVegaType - Line
removeValidVegaType - Line

Link Attribute Methods (in package)

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Attribute Method Return Parameters Comment
chemAtom
getChemAtom ccp.api.molecule.ChemComp.ChemAtom - non-std.
chemCompCharge
getChemCompCharge ChemCompCharge -
chemCompVarCharges
getChemCompVarCharges ChemCompVarCharge Set -
setChemCompVarCharges - ChemCompVarCharge Set
sortedChemCompVarCharges ChemCompVarCharge List -
addChemCompVarCharge - ChemCompVarCharge
removeChemCompVarCharge - ChemCompVarCharge
findFirstChemCompVarCharge ChemCompVarCharge keyword=value pairs
findAllChemCompVarCharges ChemCompVarCharge Set keyword=value pairs
parent
getParent ChemCompCharge -

Class Methods (in package)

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Method Return Parameters Comment
checkValid - Boolean
checkAllValid - Boolean
getByKey ChemAtomCharge memops.api.Implementation.MemopsObject, Any List static
getFullKey Any List Boolean
getLocalKey Any -
get Any String
set - String, Any

Factory Methods (in package)

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Method Return Parameters
None

Other Methods (in package)

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Method Return Parameters Comment
None

Appendix

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guid:

www.ccpn.ac.uk_Fogh_2006-08-16-14:25:09_00012

isImplicit:

False

Tag

Value
repositoryId $Id: $

Tag

Value
repositoryTag $Name: $

Special constructor code:

None

Special destructor code:

None

Special postDestructor code:

None

Constraints:

None
Known inward one-way links: None
  Data Model Version 2.1.2
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  Autogenerated by  PyApiDocGen  revision 1.3   on  Thu Oct 2 16:09:14 2014    from data model package  ccp.api.molecule.ChemCompCharge.ChemAtomCharge   revision ?  
  Work done by the CCPN team.
www.ccpn.ac.uk