OpenStructure
|
Namespaces | |
antechamber | |
impl | |
Data Structures | |
class | HydrogenConstructor |
class | TerminiConstructor |
class | BlockModifier |
class | BuildingBlock |
class | DensityForce |
class | DensityForceImpl |
class | CalcDensityForceKernel |
class | GromacsData |
class | CHARMMData |
class | MMPreprocessor |
class | FFReader |
struct | ResidueNames |
class | Forcefield |
class | GromacsPositionRuleEvaluator |
class | GromacsHydrogenConstructor |
class | GromacsBlockModifier |
class | HeuristicHydrogenConstructor |
class | HeuristicBlockModifier |
class | Index |
class | Index< 1 > |
class | Index< 2 > |
class | Index< 3 > |
class | Index< 4 > |
class | Index< 5 > |
class | Index< 6 > |
class | Index< 7 > |
class | IndexIterator |
class | Interaction |
class | Modeller |
class | Observer |
class | TrajObserver |
class | TrajWriter |
class | ReferenceDensityKernelFactory |
class | ReferenceCalcDensityForceKernel |
class | TerminiExceptions |
struct | Settings |
class | Simulation |
class | StateExtractor |
class | Steep |
class | SystemCreator |
class | Topology |
class | TopologyCreator |
Typedefs | |
typedef boost::shared_ptr < HydrogenConstructor > | HydrogenConstructorPtr |
typedef boost::shared_ptr < TerminiConstructor > | TerminiConstructorPtr |
typedef boost::shared_ptr < BlockModifier > | BlockModifierPtr |
typedef boost::shared_ptr < BuildingBlock > | BuildingBlockPtr |
typedef boost::shared_ptr < GromacsData > | GromacsDataPtr |
typedef boost::shared_ptr < FFReader > | FFReaderPtr |
typedef boost::shared_ptr < CHARMMData > | CHARMMDataPtr |
typedef boost::shared_ptr < ResidueNames > | ResidueNamesPtr |
typedef boost::shared_ptr < ost::mol::mm::Forcefield > | ForcefieldPtr |
typedef boost::shared_ptr < GromacsHydrogenConstructor > | GromacsHydrogenConstructorPtr |
typedef boost::shared_ptr < GromacsTerminiConstructor > | GromacsTerminiConstructorPtr |
typedef boost::shared_ptr < GromacsBlockModifier > | GromacsBlockModifierPtr |
typedef boost::shared_ptr < HeuristicHydrogenConstructor > | HeuristicHydrogenConstructorPtr |
typedef boost::shared_ptr < HeuristicTerminiConstructor > | HeuristicTerminiConstructorPtr |
typedef boost::shared_ptr < HeuristicBlockModifier > | HeuristicBlockModifierPtr |
typedef boost::shared_ptr < Interaction > | InteractionPtr |
typedef boost::shared_ptr < Observer > | ObserverPtr |
typedef boost::shared_ptr < TrajObserver > | TrajObserverPtr |
typedef boost::shared_ptr < TrajWriter > | TrajWriterPtr |
typedef boost::shared_ptr < Settings > | SettingsPtr |
typedef boost::shared_ptr < TerminiExceptions > | TerminiExceptionsPtr |
typedef std::map< String, String > | PropertyMap |
typedef boost::shared_ptr < OpenMM::Integrator > | IntegratorPtr |
typedef boost::shared_ptr < OpenMM::Context > | ContextPtr |
typedef boost::shared_ptr < Simulation > | SimulationPtr |
typedef boost::shared_ptr < OpenMM::System > | SystemPtr |
typedef boost::shared_ptr < Topology > | TopologyPtr |
typedef boost::shared_ptr < TopologyCreator > | TopologyCreatorPtr |
Enumerations | |
enum | BlockModifierType { GromacsBlockModifiers, HeuristicBlockModifiers } |
enum | FuncType { Invalid, HarmonicBond, HarmonicAngle, UreyBradleyAngle, PeriodicDihedral, PeriodicImproper, HarmonicImproper, CMap, LJ, LJPair, GBSA, DistanceConstraint, Exclusion, HarmonicPositionRestraint, HarmonicDistanceRestraint } |
enum | Platform { Reference, OpenCL, CUDA, CPU } |
enum | NonbondedMethod { NoCutoff, CutoffNonPeriodic, CutoffPeriodic, Ewald, PME } |
Functions | |
def | LoadAMBERForcefield |
def | LoadCHARMMForcefield |
typedef boost::shared_ptr<BlockModifier> BlockModifierPtr |
Definition at line 38 of file block_modifiers.hh.
typedef boost::shared_ptr<BuildingBlock> BuildingBlockPtr |
Definition at line 40 of file buildingblock.hh.
typedef boost::shared_ptr<CHARMMData> CHARMMDataPtr |
Definition at line 44 of file ff_reader.hh.
typedef boost::shared_ptr<OpenMM::Context> ContextPtr |
Definition at line 52 of file simulation.hh.
typedef boost::shared_ptr<FFReader> FFReaderPtr |
Definition at line 43 of file ff_reader.hh.
typedef boost::shared_ptr<ost::mol::mm::Forcefield> ForcefieldPtr |
Definition at line 42 of file forcefield.hh.
typedef boost::shared_ptr<GromacsBlockModifier> GromacsBlockModifierPtr |
Definition at line 45 of file gromacs_block_modifiers.hh.
typedef boost::shared_ptr<GromacsData> GromacsDataPtr |
Definition at line 41 of file ff_reader.hh.
typedef boost::shared_ptr<GromacsHydrogenConstructor> GromacsHydrogenConstructorPtr |
Definition at line 41 of file gromacs_block_modifiers.hh.
typedef boost::shared_ptr<GromacsTerminiConstructor> GromacsTerminiConstructorPtr |
Definition at line 44 of file gromacs_block_modifiers.hh.
typedef boost::shared_ptr<HeuristicBlockModifier> HeuristicBlockModifierPtr |
Definition at line 45 of file heuristic_block_modifiers.hh.
typedef boost::shared_ptr<HeuristicHydrogenConstructor> HeuristicHydrogenConstructorPtr |
Definition at line 41 of file heuristic_block_modifiers.hh.
typedef boost::shared_ptr<HeuristicTerminiConstructor> HeuristicTerminiConstructorPtr |
Definition at line 44 of file heuristic_block_modifiers.hh.
typedef boost::shared_ptr<HydrogenConstructor> HydrogenConstructorPtr |
Definition at line 34 of file block_modifiers.hh.
typedef boost::shared_ptr<OpenMM::Integrator> IntegratorPtr |
Definition at line 49 of file simulation.hh.
typedef boost::shared_ptr<Interaction> InteractionPtr |
Definition at line 39 of file interaction.hh.
typedef boost::shared_ptr<Observer> ObserverPtr |
Definition at line 46 of file observer.hh.
typedef std::map<String,String> PropertyMap |
Definition at line 93 of file settings.hh.
typedef boost::shared_ptr<ResidueNames> ResidueNamesPtr |
Definition at line 39 of file forcefield.hh.
typedef boost::shared_ptr<Settings> SettingsPtr |
Definition at line 46 of file settings.hh.
typedef boost::shared_ptr<Simulation> SimulationPtr |
Definition at line 53 of file simulation.hh.
typedef boost::shared_ptr<OpenMM::System> SystemPtr |
Definition at line 51 of file system_creator.hh.
typedef boost::shared_ptr<TerminiConstructor> TerminiConstructorPtr |
Definition at line 37 of file block_modifiers.hh.
typedef boost::shared_ptr<TerminiExceptions> TerminiExceptionsPtr |
Definition at line 48 of file settings.hh.
typedef boost::shared_ptr<TopologyCreator> TopologyCreatorPtr |
Definition at line 44 of file topology_creator.hh.
typedef boost::shared_ptr<Topology> TopologyPtr |
Definition at line 49 of file topology.hh.
typedef boost::shared_ptr<TrajObserver> TrajObserverPtr |
Definition at line 48 of file observer.hh.
typedef boost::shared_ptr<TrajWriter> TrajWriterPtr |
Definition at line 49 of file observer.hh.
enum BlockModifierType |
Enumerator | |
---|---|
GromacsBlockModifiers | |
HeuristicBlockModifiers |
Definition at line 40 of file block_modifiers.hh.
enum FuncType |
Definition at line 42 of file interaction.hh.
enum NonbondedMethod |
Enumerator | |
---|---|
NoCutoff | |
CutoffNonPeriodic | |
CutoffPeriodic | |
Ewald | |
PME |
Definition at line 57 of file settings.hh.
enum Platform |
Enumerator | |
---|---|
Reference | |
OpenCL | |
CUDA | |
CPU |
Definition at line 50 of file settings.hh.
def ost.mol.mm.LoadAMBERForcefield | ( | ) |
Definition at line 25 of file __init__.py.
def ost.mol.mm.LoadCHARMMForcefield | ( | ) |
Definition at line 28 of file __init__.py.