ost::mol::mm Namespace Reference

Namespaces

namespace  antechamber
namespace  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< 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, StringPropertyMap
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 Documentation

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.

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.

Definition at line 45 of file heuristic_block_modifiers.hh.

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 45 of file observer.hh.

typedef std::map<String,String> PropertyMap

Definition at line 90 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 43 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 45 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 47 of file observer.hh.

typedef boost::shared_ptr<TrajWriter> TrajWriterPtr

Definition at line 48 of file observer.hh.


Enumeration Type Documentation

Enumerator:
GromacsBlockModifiers 
HeuristicBlockModifiers 

Definition at line 40 of file block_modifiers.hh.

enum FuncType
Enumerator:
Invalid 
HarmonicBond 
HarmonicAngle 
UreyBradleyAngle 
PeriodicDihedral 
PeriodicImproper 
HarmonicImproper 
CMap 
LJ 
LJPair 
GBSA 
DistanceConstraint 
Exclusion 
HarmonicPositionRestraint 
HarmonicDistanceRestraint 

Definition at line 42 of file interaction.hh.

Enumerator:
NoCutoff 
CutoffNonPeriodic 
CutoffPeriodic 
Ewald 
PME 

Definition at line 54 of file settings.hh.

enum Platform
Enumerator:
Reference 
OpenCL 
CUDA 
CPU 

Definition at line 47 of file settings.hh.


Function Documentation

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.

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