Molecula introduces an original data structure for the description of biological macromolecules. Few elements have to be known about it but are essential.
Heads are used to "type" the different levels of the hierarchical description. The main heads are
MAtom,
MResidue,
MChain,
MModel and
MData. Most elementary actions upon this structure can be done through predefined generic functions presented below.
Heads of Hierarchical Expressions
MAtom — Describes the atoms properties; it is the basic level of the hierarchical structure
MResidue — Describes the residue properties and contain atoms
MChain — Describes the chain properties and contain residues
MModel — Describes the model properties and contain chains
MData — Describes the data collection properties and contain models; it is the top possible level of the hierarchical structure
Testing Hierarchical Expressions Type
MAtomQ — tests if the expression is an atom
MResidueQ — tests if the expression is a residue
MChainQ — tesst if the expression is a chain
MModelQ — tests if the expression is a model
MDataQ — tests if the expression is a data set
Testing Chains or Residues Type
MAminoAcidsQ — tests if a chain or a residue is peptidic chain or residue
MNucleicAcidsQ — tests if a chain or a residue is a nucleic acid chain or residue
Accessing to Hierarchical Expression Contents
MContents — explores the contents and the hierarchy of a Molecula hierarchical expression
MLabel — gives the name of the expression
MId — gives the index number of the expression
MNextLevel — gives the list of sub expressions
MNextLevelLength — gives the number of sub expressions
MDescriptorValue — gives the value of a specific descriptor
MDescriptorList — gives the list of descriptors defined for an expression
MHasDescriptor — tests if a descriptor is defined for an expression
MDescriptor — gets a descriptor litteral definition of an expression
MCoordinates — gives the atom coordinates
MColor — gives the color of an hierarchical expression (if defined)
