Difference between revisions of "Documentation"
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=== Molecular representation objects === | === Molecular representation objects === | ||
| − | * The [[MSL Objects:System|System]]: contains the molecules in a structured, hierarchical way (chains, residues, atoms), more complex, powerful object, supports energy calculations | + | * The '''[[MSL Objects:System|System]]''': contains the molecules in a structured, hierarchical way (chains, residues, atoms), more complex, powerful object, supports energy calculations |
| − | * The [[MSL Objects:AtomContainer|AtomContainer]]: a simpler, lighter containers for the molecules represented internally just as an array of Atoms | + | * The '''[[MSL Objects:AtomContainer|AtomContainer]]''': a simpler, lighter containers for the molecules represented internally just as an array of Atoms |
| − | * The [[MSL Objects:Chain|Chain]]: a polypeptide chain. Takes a letter as an identifier ("A", "B") as in a PDB file. | + | * The '''[[MSL Objects:Chain|Chain]]''': a polypeptide chain. Takes a letter as an identifier ("A", "B") as in a PDB file. |
| − | * The [[MSL Objects:Position|Position]]: a position in the Chain (i.e. 37 in a PDB file). It may contain multiple alternative residue types (but only one active at the time) | + | * The '''[[MSL Objects:Position|Position]]''': a position in the Chain (i.e. 37 in a PDB file). It may contain multiple alternative residue types (but only one active at the time) |
| − | * The [[MSL Objects:Residue|Residue]]: a specific residue type (i.e. "ALA", "LEU") | + | * The '''[[MSL Objects:Residue|Residue]]''': a specific residue type (i.e. "ALA", "LEU") |
| − | * The [[MSL Objects:Atom|Atom]]: an atom. It has a name ("CA", "CB"), coordinates (potentially multiple, but only one active at the time), element, etc. | + | * The '''[[MSL Objects:Atom|Atom]]''': an atom. It has a name ("CA", "CB"), coordinates (potentially multiple, but only one active at the time), element, etc. |
=== Geometry === | === Geometry === | ||
Revision as of 23:05, 14 February 2010
Contents
MSL Documentation
Getting started
Examples of simple programs that illustrate how to use different features of the library are provided in the Tutorial.
Molecular representation objects
- The System: contains the molecules in a structured, hierarchical way (chains, residues, atoms), more complex, powerful object, supports energy calculations
- The AtomContainer: a simpler, lighter containers for the molecules represented internally just as an array of Atoms
- The Chain: a polypeptide chain. Takes a letter as an identifier ("A", "B") as in a PDB file.
- The Position: a position in the Chain (i.e. 37 in a PDB file). It may contain multiple alternative residue types (but only one active at the time)
- The Residue: a specific residue type (i.e. "ALA", "LEU")
- The Atom: an atom. It has a name ("CA", "CB"), coordinates (potentially multiple, but only one active at the time), element, etc.
Geometry
Energetics
To be classified
- Atom3DGrid
- AtomAngleRelationship
- AtomBondBuilder
AtomContainer- AtomDihedralRelationship
- AtomDistanceRelationship
- AtomGeometricRelationship
- AtomGroup
Atom- AtomicPairwiseEnergy
- AtomPointerVector
- AtomSelection
- BackRub
- BBQTable
- BBQTableReader
- BBQTableWriter
- CartesianGeometry
- CartesianPoint
- CCD
Chain- CharmmAngleInteraction
- CharmmBondInteraction
- CharmmDihedralInteraction
- CharmmElectrostaticInteraction
- CharmmEnergy
- CharmmImproperInteraction
- CharmmParameterReader
- CharmmSystemBuilder
- CharmmTopologyReader
- CharmmTopologyResidue
- CharmmUreyBradleyInteraction
- CharmmVdwInteraction
- ChiStatistics
- CoiledCoils
- CoordAxes
- CrystalLattice
- DeadEndElimination
- EnergeticAnalysis
- EnergySet
- Enumerator
- EnvironmentDatabase
- EnvironmentDescriptor
- File
- FourBodyInteraction
- Frame
- GSLMinimizer
- Hash
- HBond_LJGaussianInteraction
- Helanal
- HelixFusion
- HelixGenerator
- IcEntry
- IcTable
- Interaction
- InterfaceResidueDescriptor
- LinearProgrammingOptimization
- Line
- LogicalParser
- Matrix
- MIDReader
- Minimizer
- MoleculeInterfaceDatabase
- MonteCarloOptimization
- MslExceptions
- MslTools
- OptionParser
- PairwiseEnergyCalculator
- PDBFormat
- PDBFragments
- PDBReader
- PDBWriter
- PhiPsiReader
- PhiPsiStatistics
- PolymerSequence
Position- PotentialTable
- Predicate
- PrincipleComponentAnalysis
- PSFReader
- PyMolVisualization
- Quaternion
- Quench
- RandomNumberGenerator
- RandomSeqGenerator
- Reader
- Real
- RegEx
Residue- ResiduePairTable
- ResiduePairTableReader
- ResidueSelection
- ResidueSubstitutionTable
- ResidueSubstitutionTableReader
- RotamerLibraryBuilder
- RotamerLibrary
- RotamerLibraryReader
- RotamerLibraryWriter
- SasaAtom
- SasaCalculator
- Selectable
- SelfPairManager
- SphericalPoint
- SurfaceAreaAndVolume
- SurfaceSphere
- Symmetry
System- SystemRotamerLoader
- TBDReader
- ThreeBodyInteraction
- Timer
- Transforms
- Tree
- triple
- TwoBodyDistanceDependentPotentialTable
- TwoBodyInteraction
- UserDefinedEnergy
- UserDefinedEnergySetBuilder
- UserDefinedInteraction
- Writer
