AChemKit.properties — AChemKit v0.1 documentation

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# AChemKit.properties

Functions for testing properties of particular reaction networks.

These functions expect an object of class `AChemKit.reactionnet.ReactionNetwork` or subclass or something with an equivalent API. It does not enforce this however, so you may use custom classes with the same API.

Some of these properties have logical prerequisites, but these are not tested for explicitly.

Functions

`has_catalysis_direct`(rn) | Tests for reactions where some species is both consumed and produced by the same reaction.
`has_decomposition`(rn) | Tests for reactions where reactants combine to produce more products.
`has_reversible`(rn) | Tests for a pair of reactions where the products of one is the reactants of the other and visa vera.
`has_synthesis`(rn) | Tests for reactions where reactants combine to produce fewer products.
`has_varying_rates`(rn) | Tests that the reaction network has different rates for different reactions.
`not_conservation_mass`(rn) | Tests for violation of conservation of mass.

`AChemKit.properties.` `has_catalysis_direct`(rn)

  Tests for reactions where some species is both consumed and produced by the same reaction.

  For example:

      A + C -> B + C
      AB + C -> A + B + C

`AChemKit.properties.` `has_decomposition`(rn)

  Tests for reactions where reactants combine to produce more products.

  For example:

      AB -> A + B
      AB + C -> A + B + C

`AChemKit.properties.` `has_reversible`(rn)

  Tests for a pair of reactions where the products of one is the reactants of the other and visa vera.

  For example:

      A + B -> AB
      AB -> A + B

`AChemKit.properties.` `has_synthesis`(rn)

  Tests for reactions where reactants combine to produce fewer products.

  May also be called a combination reaction.

  For example:

      A + B -> AB
      A + B + C -> AB + D

`AChemKit.properties.` `has_varying_rates`(rn)

  Tests that the reaction network has different rates for different reactions.

  To get the range of rates a reaction network spans, use:

      span = max(rn.rates.values())-min(rn.rates.values())

`AChemKit.properties.` `not_conservation_mass`(rn)

  Tests for violation of conservation of mass.

  Note, we can show that a reaction network breaks conservation of mass, but not prove that it obeys it.

  This is done by arranging all the molecules into a partially ordered set - a tree from largest to smallest. If this cannot be done, then conservation of mass must be violated. If this can be done, then conservation of mass may or may not apply - it cannot be said for certain.

  This requires that each molecular species can be separated into individual atoms. If this is not possible, then this function will not work.

  NEEDS TO BE WRITTEN

  (Credit to Adam Nellis for algorithm)

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