Biobase.Vienna.Modification.Partition

Small module for converting Vienna energy tables to partition function value tables.

Temperature scaling should happen on the level of energy tables, followed by conversion here.

TODO after the switch to the Energy type, change too, the partitionTables generation

Documentation

partitionTables :: Temperature -> ViennaEnergyTables -> ViennaPartitionTables

Create partition tables out of normal energy tables. Note that these values are not normalized. An additional term 1Z(1kt) would be required which is missing until we are done calculating the partition function.

All energy contributions are rescaled from dekacals back to kcal/mol.

We explicitly set all probabilities =0 where the energy is >= eMax.