Constructor and Description |
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AdaptiveQMMMJob() |
Modifier and Type | Method and Description |
---|---|
java.util.List<java.util.Set<java.lang.Integer>> |
getClusters()
get the clustering result
|
javax.xml.bind.JAXBElement<org.xml_cml.schema.Cml> |
getInput()
get the value of input in the job
|
java.util.List<java.util.List<java.lang.Integer>> |
getInteractionList()
get the interaction pairs
|
java.util.List<java.lang.Double> |
getInteractionWeight()
get the weight(strength) of the interaction
|
MolecularSystem |
getMolecularSystem()
get the value of molecular system in the job
|
java.util.Map<JobParameter,java.lang.Object> |
getParameters()
get the parameters during the job
|
java.util.Map<java.lang.String,java.lang.Object> |
getProperties()
get the value of properties in the job.
|
java.util.Map<Region.Name,Region> |
getRegions()
get the value of regions in the job
|
void |
setClusters(java.util.List<java.util.Set<java.lang.Integer>> clusters)
set the clustering result
|
void |
setInput(javax.xml.bind.JAXBElement input)
set the value of input in the job
|
void |
SetInteractionList(java.util.List<java.util.List<java.lang.Integer>> interactionSet)
set the interaction pairs
|
void |
SetInteractionWeight(java.util.List<java.lang.Double> interactionWeight)
set the weight(strength) of the interaction
|
void |
setMolecularSystem(MolecularSystem molecularSystem)
set the value of molecular system
|
void |
setParameters(java.util.Map<JobParameter,java.lang.Object> parameters)
set the value of parameters
|
void |
setProperties(java.util.Map<java.lang.String,java.lang.Object> properties)
set the value of properties in the job.
|
void |
setRegions(java.util.Map<Region.Name,Region> regions)
set the value of regions in the job
|
public MolecularSystem getMolecularSystem()
Job
getMolecularSystem
in interface Job<javax.xml.bind.JAXBElement>
MolecularSystem
public void setMolecularSystem(MolecularSystem molecularSystem)
Job
setMolecularSystem
in interface Job<javax.xml.bind.JAXBElement>
molecularSystem
- -
MolecularSystem
public java.util.Map<JobParameter,java.lang.Object> getParameters()
Job
getParameters
in interface Job<javax.xml.bind.JAXBElement>
JobParameter
as
key, Object as valuepublic void setParameters(java.util.Map<JobParameter,java.lang.Object> parameters)
Job
setParameters
in interface Job<javax.xml.bind.JAXBElement>
parameters
- , a Map, -
JobParameter
as key, Object as valuepublic java.util.Map<Region.Name,Region> getRegions()
Job
getRegions
in interface Job<javax.xml.bind.JAXBElement>
Region.Name
as
key,Region
as
value.public void setRegions(java.util.Map<Region.Name,Region> regions)
Job
setRegions
in interface Job<javax.xml.bind.JAXBElement>
regions
- ,a Map. -
Region.Name
as key,Region
as value.public javax.xml.bind.JAXBElement<org.xml_cml.schema.Cml> getInput()
Job
public void setInput(javax.xml.bind.JAXBElement input)
Job
public java.util.Map<java.lang.String,java.lang.Object> getProperties()
Job
getProperties
in interface Job<javax.xml.bind.JAXBElement>
String
as
key, Object
as value.public void setProperties(java.util.Map<java.lang.String,java.lang.Object> properties)
Job
setProperties
in interface Job<javax.xml.bind.JAXBElement>
properties
- , a Map contains the result of job. - String
as key, Object
as value.public java.util.List<java.util.List<java.lang.Integer>> getInteractionList()
Job
getInteractionList
in interface Job<javax.xml.bind.JAXBElement>
public void SetInteractionList(java.util.List<java.util.List<java.lang.Integer>> interactionSet)
Job
SetInteractionList
in interface Job<javax.xml.bind.JAXBElement>
interactionSet
- after analysispublic void setClusters(java.util.List<java.util.Set<java.lang.Integer>> clusters)
Job
setClusters
in interface Job<javax.xml.bind.JAXBElement>
clusters
- set after analysispublic java.util.List<java.util.Set<java.lang.Integer>> getClusters()
Job
getClusters
in interface Job<javax.xml.bind.JAXBElement>
public java.util.List<java.lang.Double> getInteractionWeight()
Job
getInteractionWeight
in interface Job<javax.xml.bind.JAXBElement>
public void SetInteractionWeight(java.util.List<java.lang.Double> interactionWeight)
Job
SetInteractionWeight
in interface Job<javax.xml.bind.JAXBElement>
interactionWeight
- weight of interaction