Block

tmol breaks poses down into sub-structures called Blocks (a generalization of the concept of 'residue' from Rosetta). Each block has a Block Type, a set of parameters defined by the database.

Block types comprise a set of atoms, the properties of those atoms, the chemical bonds between those atoms, and the inter-block chemical bonds that will join blocks together. The molecular system records the block type for each block, the coordinates of each atom, and how each block is connected (or not connected) to other blocks.

RefinedResidueType

Loading from Database

Patches and Variants

Adding new block types

The coordinates of a PoseStack can be modified after construction; however, all other data members must be left unaltered. If you want to modify the residue type information for an existing PoseStack, you should construct a new PoseStack object instead.