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Public Member Functions
GromacsHydrogenConstructor Class Reference

#include <gromacs_block_modifiers.hh>

Inherits HydrogenConstructor.

Public Member Functions

 GromacsHydrogenConstructor ()
 
virtual void ApplyOnBuildingBlock (BuildingBlockPtr)
 
virtual void ApplyOnResidue (ost::mol::ResidueHandle &res, ost::mol::XCSEditor &ed)
 
void AddHydrogenRule (uint number, int method, const std::vector< String > &hydrogen_names, const std::vector< String > &anchors)
 
uint GetNumHydrogenRules () const
 
int GetHydrogenRuleNumber (uint idx) const
 
int GetHydrogenRuleMethod (uint idx) const
 
const std::vector< String > & GetHydrogenRuleNames (uint idx) const
 
const std::vector< String > & GetHydrogenRuleAnchors (uint idx) const
 
virtual void OnSave (ost::io::BinaryDataSink &ds)
 
virtual BlockModifierType GetBlockModifierType ()
 
template<typename DS >
void Serialize (DS &ds)
 
- Public Member Functions inherited from HydrogenConstructor
 HydrogenConstructor ()
 
virtual ~HydrogenConstructor ()
 

Detailed Description

Definition at line 54 of file gromacs_block_modifiers.hh.

Constructor & Destructor Documentation

GromacsHydrogenConstructor ( )
inline

Definition at line 58 of file gromacs_block_modifiers.hh.

Member Function Documentation

void AddHydrogenRule ( uint  number,
int  method,
const std::vector< String > &  hydrogen_names,
const std::vector< String > &  anchors 
)
virtual void ApplyOnBuildingBlock ( BuildingBlockPtr  )
virtual

Implements HydrogenConstructor.

virtual void ApplyOnResidue ( ost::mol::ResidueHandle &  res,
ost::mol::XCSEditor &  ed 
)
virtual

Implements HydrogenConstructor.

virtual BlockModifierType GetBlockModifierType ( )
inlinevirtual

Implements HydrogenConstructor.

Definition at line 80 of file gromacs_block_modifiers.hh.

const std::vector<String>& GetHydrogenRuleAnchors ( uint  idx) const
inline

Definition at line 76 of file gromacs_block_modifiers.hh.

int GetHydrogenRuleMethod ( uint  idx) const
inline

Definition at line 72 of file gromacs_block_modifiers.hh.

const std::vector<String>& GetHydrogenRuleNames ( uint  idx) const
inline

Definition at line 74 of file gromacs_block_modifiers.hh.

int GetHydrogenRuleNumber ( uint  idx) const
inline

Definition at line 71 of file gromacs_block_modifiers.hh.

uint GetNumHydrogenRules ( ) const
inline

Definition at line 69 of file gromacs_block_modifiers.hh.

virtual void OnSave ( ost::io::BinaryDataSink &  ds)
inlinevirtual

Implements HydrogenConstructor.

Definition at line 78 of file gromacs_block_modifiers.hh.

void Serialize ( DS &  ds)
inline

Definition at line 83 of file gromacs_block_modifiers.hh.

The documentation for this class was generated from the following file:
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