Geom.Gen2D.State

Reexports

Definitions

BOND_LEN : Double

Totality: total
Visibility: export

record PlaceST : Type -> Nat -> Type

  Internal state for iteratively placing (parts of) the atoms
  in a molecule.
  
  It keeps track of the atoms that have been placed so far
  but also of the current center of the placed atoms.

Totality: total
Visibility: export
Constructor: 

PST : MArray s k (Maybe (Point Mol)) -> Ref s MolPoint -> Ref s Nat -> PlaceST s k

Projections:

.placed : PlaceST s k -> Ref s Nat

.pos : PlaceST s k -> MArray s k (Maybe (Point Mol))

.psum : PlaceST s k -> Ref s MolPoint

placeST : (k : Nat) -> F1 s (PlaceST s k)

  Creates a new state for coordinate generation with all
  coordinates being currently unset and the current center
  at the origin.

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Visibility: export

place : PlaceST s k => Fin k -> Point Mol -> F1' s

  Sets the coordinate of the given node.
  
  This can also be used to re-place a node that was already
  placed. The center of all placed nodes is updated accordingly.

Totality: total
Visibility: export

unplace : PlaceST s k => Fin k -> F1' s

  Marks the given node as unplaced by removing its
  entry from the array of coordinates and adjusting the
  center of placed nodes accordingly.
  
  In case the node is already unset, this is a no-op.

Totality: total
Visibility: export

nodePosition : PlaceST s k => Fin k -> F1 s MolPoint

  Returns the current coordinate of the given node.
  
  Returns the origin in case the node is currently unplaced.

Totality: total
Visibility: export

bondVector : PlaceST s k => Fin k -> Fin k -> F1 s MolVector

  Returns the vector connecting the two nodes by subtracit
  the position of `x` from the one of `y`.

Totality: total
Visibility: export

isPlaced : PlaceST s k => Fin k -> F1 s Bool

  True, if the given node is currently placed.

Totality: total
Visibility: export

center : PlaceST s k => F1 s MolPoint

  Returns the center of the currently placed nodes.

Totality: total
Visibility: export

centerOf : PlaceST s k => List (Fin k) -> F1 s MolPoint

  Computes the center of the given nodes.
  
  This uses `nodePosition` internally, therefore, if one of the
  has not yet been placed, it will be placed at the origin.

Totality: total
Visibility: export

getPoints : PlaceST s k -> F1 s (IArray k (Point Mol))

  Returns the current node positions in an immutable array.
  
  Unplaced nodes will be put at the origin.

Totality: total
Visibility: export

adjPoint : PlaceST s k => (Point Mol -> Point Mol) -> Fin k -> F1' s

  Adjusts the position of the given node by applying the
  given function.

Totality: total
Visibility: export