| Interface | Description |
|---|---|
| DiagramSource |
| Class | Description |
|---|---|
| BondConnectedSubstitution |
If Wertheim diagrams have bond connected network, fR bond is split into eR and -one bond.
|
| BondConnectedSubstitution.BondConnectedSubstitutionParameters2Site | |
| BondConnectedSubstitution3Site |
If Wertheim diagrams have bond connected network, fR bond is split into eR and -one bond.
|
| BondConnectedSubstitution3Site.BondConnectedSubstitutionParameters3Site | |
| BondConnectedSubstitutionNaphthalene |
revised from Hye Min's "BondConnectedSubstitution"
If Wertheim diagrams have bond connected network, fR bond is split into eR and -one bond.
|
| BondConnectedSubstitutionNaphthalene.BondConnectedSubstitutionParameters2SiteNa | |
| Chain | |
| ClusterAssociation | |
| ClusterCollapsedTreeNode | |
| ClusterDiagram |
Holds information about a cluster diagram, including the bonds, root points,
and score.
|
| ClusterDiagramTree |
Holds information about a cluster diagram, including the bonds, root points,
and score.
|
| ClusterGenerator |
Generates all clusters matching certain criteria.
|
| ClusterOperations | |
| ClusterTreeNode | |
| CondenseExchange |
This operation replaces groups of points connected (internally) by
e-exchange bonds with a single point.
|
| CondenseExchange.CondenseExchangeParameters | |
| DCF |
Main method that simply generates and displays the graphs in the direct
correlation function.
|
| ExchangeSplit |
This operation splits each e-bond component into a sum of permuted
(exchanged) nodes.
|
| ExchangeSplit.ExchangeSplitParameters | |
| ExternalVirialDiagrams | |
| Full | |
| MayerIonicDiagram1qbond |
modified from WertheimNaphthalene class
cluster diagrams generator for ionic solutions, based on Mayer's theory
f-bond is splitted to k-bond, (kg1+g1)
diagrams with g chain(s) are reduced to lower order of diagrams(here they are just simply discarded)
g1/kg1 is magically changed to represent q1-bond [exp(-kappa * r / (4*pi*r)] with different domain, but g1 is still in use
kg1 represents [exp(-kappa * r / (4*pi*r)] instead of [exp(-alpha * r / (4*pi*r)] (kq1 essentially)
===> then q1 is substituted by (xq1-kg1), where xq1 has domain:[sigmaHS, infinity]
qi represent xqi bonds, gi represent REAL q bonds
the final result contains q1(represent xq1) and kg1(represent q1)
can handle 4pt
just xq1 & kq1 & k in the final set of S
|
| MayerIonicDiagram2qbonds |
Mayer's theory on ionic solution
f-bond is splitted to k-bond, (kg+g),(kg2+g2)
diagrams with g chain(s) are reduced to lower order of diagrams(here they are just simply discarded)
gi is substituted by (qi - kgi)
qi represent modified q bonds, gi represent REAL q bonds
even number of q bonds , the final result contains q1,q2,kg1,kg2bonds
|
| MayerIonicDiagram4qbonds |
cluster diagrams generator for ionic solutions, based on Mayer's theory
f-bond is split into k-bond(HS f-hond), (kg+g),(kg2+g2),(kg3+g3),(kg4+g4)truncation
diagrams with g chain(s) are reduced to lower order of diagrams(here they are just simply discarded)
gi is substituted by (qi - kgi), where qi represents modified q bonds( domain [sigmaHS,infinity), gi represent REAL q bonds, i represents q bonds power
the final sets of diagrams contains q1,q2,q3,q4;kg1,kg2,kg3,kg4 bonds
2 pt diagrams with q2 bond is discarded ( cycle diagram)
cannot handle 4 points due to the insufficiency of calculations
|
| PermutationIterator | |
| Ring | |
| Standard | |
| VirialDiagrams | |
| VirialDiagrams.ArticulatedAt0 | |
| VirialDiagrams.ComparatorNumFieldNodesExchange | |
| VirialDiagramsMix | |
| VirialDiagramsMix2 | |
| VirialDiagramsMix2.MaxIsomorphCriteriaMixture | |
| VirialDiagramsPT | |
| VirialDiagramsPT.ArticulatedAt0 | |
| VirialDiagramsPT.ComparatorNumFieldNodesExchange | |
| VirialDiagramsPT.DiscardCriteria | |
| WertheimDiagrams2SiteRho |
Wertheim diagram generator for 2 site model
|
| WertheimDiagrams3SiteRho |
Wertheim diagram generator for GCPM water (3 site model)
|