GromacsBlockModifier Class Reference

#include <gromacs_block_modifiers.hh>

Inherits ost::mol::mm::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)
virtual void	OnSave (ost::io::BinaryDataSink &ds)
virtual BlockModifierType	GetBlockModifierType ()
template<typename DS >
void	Serialize (DS &ds)

---

Detailed Description

Definition at line 113 of file gromacs_block_modifiers.hh.

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Constructor & Destructor Documentation

GromacsBlockModifier

(

)

[inline]

Definition at line 117 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 134 of file gromacs_block_modifiers.hh.

void AddBond

(

InteractionPtr

p

)

[inline]

Definition at line 131 of file gromacs_block_modifiers.hh.

void AddCMap

(

InteractionPtr

p

)

[inline]

Definition at line 143 of file gromacs_block_modifiers.hh.

void AddDeleteAtom

(

const String &

atom_name

)

[inline]

Definition at line 146 of file gromacs_block_modifiers.hh.

void AddDihedral

(

InteractionPtr

p

)

[inline]

Definition at line 137 of file gromacs_block_modifiers.hh.

void AddImproper

(

InteractionPtr

p

)

[inline]

Definition at line 140 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.

virtual BlockModifierType GetBlockModifierType

(

)

[inline, virtual]

Implements BlockModifier.

Definition at line 150 of file gromacs_block_modifiers.hh.

virtual void OnSave

(

ost::io::BinaryDataSink &

ds

)

[inline, virtual]

Implements BlockModifier.

Definition at line 148 of file gromacs_block_modifiers.hh.

void Serialize

(

DS &

ds

)

[inline]

Definition at line 153 of file gromacs_block_modifiers.hh.

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

• stage/include/ost/mol/mm/gromacs_block_modifiers.hh