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Public Member Functions
GromacsBlockModifier Class Reference

#include <gromacs_block_modifiers.hh>

Inherits BlockModifier.

Public Member Functions

 GromacsBlockModifier ()
 
virtual void ApplyOnBuildingBlock (BuildingBlockPtr p)
 
virtual void ApplyOnResidue (ost::mol::ResidueHandle &res, ost::mol::XCSEditor &ed)
 
void AddReplaceRule (const String &name, const String &new_name, const String &new_type, Real new_charge)
 
void AddAddRule (int number, int method, const std::vector< String > &atom_names, const std::vector< String > &anchors, const String &type, Real charge)
 
void AddBond (InteractionPtr p)
 
void AddAngle (InteractionPtr p)
 
void AddDihedral (InteractionPtr p)
 
void AddImproper (InteractionPtr p)
 
void AddCMap (InteractionPtr p)
 
void AddDeleteAtom (const String &atom_name)
 
const std::vector
< InteractionPtr > & 		GetBonds () const
 
const std::vector
< InteractionPtr > & 		GetAngles () const
 
const std::vector
< InteractionPtr > & 		GetDihedrals () const
 
const std::vector
< InteractionPtr > & 		GetImpropers () const
 
const std::vector
< InteractionPtr > & 		GetCmaps () const
 
const std::vector< String > & GetDeleteAtoms () const
 
uint GetNumReplaceRules () const
 
const String & GetReplaceRuleName (uint idx) const
 
const String & GetReplaceRuleNewName (uint idx) const
 
const String & GetReplaceRuleNewType (uint idx) const
 
Real GetReplaceRuleNewCharge (uint idx) const
 
uint GetNumAddRules () const
 
int GetAddRuleNumber (uint idx) const
 
int GetAddRuleMethod (uint idx) const
 
const std::vector< String > & GetAddRuleNames (uint idx) const
 
const std::vector< String > & GetAddRuleAnchors (uint idx) const
 
const String & GetAddRuleType (uint idx) const
 
Real GetAddRuleCharge (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 BlockModifier
 BlockModifier ()
 
virtual ~BlockModifier ()
 

Detailed Description

Definition at line 123 of file gromacs_block_modifiers.hh.

Constructor & Destructor Documentation

GromacsBlockModifier ( )
inline

Definition at line 127 of file gromacs_block_modifiers.hh.

Member Function Documentation

void AddAddRule ( int  number,
int  method,
const std::vector< String > &  atom_names,
const std::vector< String > &  anchors,
const String &  type,
Real  charge 
)
void AddAngle ( InteractionPtr  p)
inline

Definition at line 144 of file gromacs_block_modifiers.hh.

void AddBond ( InteractionPtr  p)
inline

Definition at line 141 of file gromacs_block_modifiers.hh.

void AddCMap ( InteractionPtr  p)
inline

Definition at line 153 of file gromacs_block_modifiers.hh.

void AddDeleteAtom ( const String &  atom_name)
inline

Definition at line 156 of file gromacs_block_modifiers.hh.

void AddDihedral ( InteractionPtr  p)
inline

Definition at line 147 of file gromacs_block_modifiers.hh.

void AddImproper ( InteractionPtr  p)
inline

Definition at line 150 of file gromacs_block_modifiers.hh.

void AddReplaceRule ( const String &  name,
const String &  new_name,
const String &  new_type,
Real  new_charge 
)
virtual void ApplyOnBuildingBlock ( BuildingBlockPtr  p)
virtual

Implements BlockModifier.

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

Implements BlockModifier.

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

Definition at line 186 of file gromacs_block_modifiers.hh.

Real GetAddRuleCharge ( uint  idx) const
inline

Definition at line 188 of file gromacs_block_modifiers.hh.

int GetAddRuleMethod ( uint  idx) const
inline

Definition at line 182 of file gromacs_block_modifiers.hh.

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

Definition at line 184 of file gromacs_block_modifiers.hh.

int GetAddRuleNumber ( uint  idx) const
inline

Definition at line 181 of file gromacs_block_modifiers.hh.

const String& GetAddRuleType ( uint  idx) const
inline

Definition at line 187 of file gromacs_block_modifiers.hh.

const std::vector<InteractionPtr>& GetAngles ( ) const
inline

Definition at line 160 of file gromacs_block_modifiers.hh.

virtual BlockModifierType GetBlockModifierType ( )
inlinevirtual

Implements BlockModifier.

Definition at line 192 of file gromacs_block_modifiers.hh.

const std::vector<InteractionPtr>& GetBonds ( ) const
inline

Definition at line 159 of file gromacs_block_modifiers.hh.

const std::vector<InteractionPtr>& GetCmaps ( ) const
inline

Definition at line 163 of file gromacs_block_modifiers.hh.

const std::vector<String>& GetDeleteAtoms ( ) const
inline

Definition at line 164 of file gromacs_block_modifiers.hh.

const std::vector<InteractionPtr>& GetDihedrals ( ) const
inline

Definition at line 161 of file gromacs_block_modifiers.hh.

const std::vector<InteractionPtr>& GetImpropers ( ) const
inline

Definition at line 162 of file gromacs_block_modifiers.hh.

uint GetNumAddRules ( ) const
inline

Definition at line 180 of file gromacs_block_modifiers.hh.

uint GetNumReplaceRules ( ) const
inline

Definition at line 166 of file gromacs_block_modifiers.hh.

const String& GetReplaceRuleName ( uint  idx) const
inline

Definition at line 167 of file gromacs_block_modifiers.hh.

Real GetReplaceRuleNewCharge ( uint  idx) const
inline

Definition at line 176 of file gromacs_block_modifiers.hh.

const String& GetReplaceRuleNewName ( uint  idx) const
inline

Definition at line 170 of file gromacs_block_modifiers.hh.

const String& GetReplaceRuleNewType ( uint  idx) const
inline

Definition at line 173 of file gromacs_block_modifiers.hh.

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

Implements BlockModifier.

Definition at line 190 of file gromacs_block_modifiers.hh.

void Serialize ( DS &  ds)
inline

Definition at line 195 of file gromacs_block_modifiers.hh.

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