AltChemState Class Reference

Class to define an alternative protonation (or redox) state of the AtomList. More...

#include <haatgroup.h>

List of all members.

Public Types
enum	CHEM_STATE_TYPE { PROTONATED = 0, UNPROTONATED = 1, REDUCED = 2, OXIDIZED = 3 }
	Type of Alternative Chemical state.
Public Member Functions
	AltChemState (AtomList *new_host_atom_set)
	AltChemState (const AltChemState &ref_state)
AtomList *	GetHostAtomList ()
void	SetStdParam ()
	Set Standard parameters.
Public Attributes
HaString	id
	Identificator of the Alternative Chemical State.
StrDoubleMap	chmap
	map of changes of atom charges
HaString	mod_atom_name
	Atom name to be protonated.
int	alt_state_type
	type of residue alternative state (enum RES_STATE_TYPE)
double	pk
	pK value for a transition
double	std_pk
	pK at standard conditions
int	inactive_flag
	flag to switch off the transition in calculations of the current protonation state
AtomList *	host_atom_list
	AtomList the alternative chemical state is defined for.

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Detailed Description

Class to define an alternative protonation (or redox) state of the AtomList.

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

• haatgroup.h
• haatgroup.cpp

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