MTKpp::metalCenter Class Reference

Container for metal centers. More...

#include <mtkpp/src/Molecule/metalCenter.h>

Collaboration diagram for MTKpp::metalCenter:

List of all members.

Public Member Functions
	metalCenter (atom *metal, std::map< std::string, double > m_d)
	Constructor.
virtual	~metalCenter ()
	Destructor.
void	setName (std::string n)
	Set name.
std::string	getName ()
	Get name.
atom *	getMetalAtom ()
	Get metal, this may want to be a vector in the future.
void	setPdb (std::string f)
	pdb file where metal atom comes from
void	setError (int e)
	Returns the value of error.
int	getError ()
	Returns the value of error.
void	addAtom (atom *a)
	add bonded atom
void	addLabel (std::string s)
	add bonded atom label
std::string	getPrimaryShell ()
	Get Primary shell.
void	getPrimaryShellAtoms (std::vector< atom * > &vSA)
	Get Primary shell atoms.
std::string	getSecondaryShell ()
	Get Secondary shell.
void	getSecondaryShellAtoms (std::vector< atom * > &vSA)
	Get Secondary shell atoms.
std::string	getGeometry ()
	Get most likely geometry.
double	getGeometryRMS ()
	Get most likely geometry rmsd.
void	checkBidentate (int at1, int at2)
	Check if a residue is bidentate.
void	assignBondType ()
	Assign bond type between metal center and bonded atoms.
void	writeEnvironment (std::string file_name)
	Write metal cluster pdb file.
void	assignGeometry ()
	Assign coordination state.
void	print (std::ostream &os)
	Print metal center info.
std::string	getInfo ()
	Return metal center info.
void	test4Coord (std::vector< atom * > atoms)
	Test if 4/5 coordinate is tet, sqp, or tnb.
void	test5Coord (std::vector< atom * > atoms)
	Determine the tbp_rms and ttp_rms.
void	test6Coord (std::vector< atom * > atoms)
	Determine the oct_rms.
void	setStdGroup (stdGroup *pStdG)
	Set stdGroup pointer.
stdGroup *	getStdGroup ()
	Get stdGroup pointer.
Bond *	addBond (atom *at1, atom *at2, const int &type=1, const int &stereo=0, const int &topology=0, const double &size=0.0)
	Add Bond to metal centers.
bool	hasBond (atom *at1, atom *at2)
	Does metal center contain a certain bond.
std::map< int, Bond * >	getBondMap ()
	Get Bond map.
int	numBonds ()
	Get number of bonds.
Angle *	addAngle (atom *at1, atom *at2, atom *at3, const double &ang=0.0)
	Add Angle to metal center.
bool	hasAngle (atom *at1, atom *at2, atom *at3)
	Does metal center contain a certain angle.
std::map< ULONG_KIND, Angle * >	getAngleMap ()
	Get Angle map.
int	numAngles ()
	Get number of angles.
Torsion *	addTorsion (atom *at1, atom *at2, atom *at3, atom *at4, const double &tor)
	Add Torsion to metal center.
bool	hasTorsion (atom *at1, atom *at2, atom *at3, atom *at4)
	Does metal center contain a certain torsion.
std::map< ULONG_KIND, Torsion * >	getTorsionMap ()
	Get Torsion map.
int	numTorsions ()
	Get number of torsions.
Protected Types
typedef std::map< std::string, double >::iterator	strDbMapIterator
	string:double map iterator
typedef std::map< std::string, int >::iterator	strIntMapIterator
	string:int map iterator
typedef std::map< std::string, std::string >::iterator	strStrMapIterator
	string:string map iterator
typedef std::vector< unsigned int >::iterator	intVectorIterator
	int vector iterator
typedef std::map< int, Bond * > ::iterator	BondMapIterator
	Bond map iterator.
typedef std::map< ULONG_KIND, Angle * >::iterator	AngleMapIterator
	Angle map iterator.
typedef std::map< ULONG_KIND, Torsion * >::iterator	TorsionMapIterator
	Torsion map iterator.
Protected Attributes
std::string	itsName
	metal center name
atom *	metalAtom
	metal atom
molecule *	pMolecule
	molecule pointer
collection *	pCollection
	collection pointer
stdLibrary *	pStdLibrary
	stdLibrary pointer
vector3d *	metalCoords
	metal atom coordinations
std::vector< atom * >	itsBondedAtoms
	metal atom's bonded atoms
std::vector< std::string >	itsLabels
	metal:residue label
std::vector< std::string >	itsResNames
	bonded atoms residue names
std::vector< int >	itsResNums
	bonded atoms residue numbers
std::map< std::string, double >	metal_donors
	metal:residue label = double map
std::vector< std::string >	coordinationType
	bonded atom coordination types
std::vector< bool >	assigned
	bonded atoms bools
std::string	primaryShell
	storage for primary shell info
std::string	secondaryShell
	storage for secondary shell info
std::string	pdbFile
	pdb file where metal atom comes from
std::string	geometry1
	Most likely geometry.
std::string	geometry2
	Second most likely geometry.
double	geometry1RMS
double	geometry2RMS
int	error
	Error.
stdGroup *	pStdGroup
	stdGroup pointer
Bond *	pBond
	Bond pointer.
Angle *	pAngle
	Angle pointer.
Torsion *	pTorsion
	Torsion pointer.
bondParam *	pBondParam
	Bond parameter pointer.
angleParam *	pAngleParam
	Angle parameter pointer.
torsionParam *	pTorsionParam
	Torsion parameter pointer.
std::map< int, Bond * >	itsBondMap
	Bond map.
std::map< ULONG_KIND, Angle * >	itsAngleMap
	Angle map.
std::map< ULONG_KIND, Torsion * >	itsTorsionMap
	Torsion map.

---

Detailed Description

Container for metal centers.

---

Member Typedef Documentation

typedef std::map<std::string, double>::iterator MTKpp::metalCenter::strDbMapIterator [protected]

string:double map iterator

typedef std::map<std::string, int>::iterator MTKpp::metalCenter::strIntMapIterator [protected]

string:int map iterator

typedef std::map<std::string, std::string>::iterator MTKpp::metalCenter::strStrMapIterator [protected]

string:string map iterator

typedef std::vector<unsigned int>::iterator MTKpp::metalCenter::intVectorIterator [protected]

int vector iterator

typedef std::map<int, Bond*>::iterator MTKpp::metalCenter::BondMapIterator [protected]

Bond map iterator.

typedef std::map<ULONG_KIND, Angle*>::iterator MTKpp::metalCenter::AngleMapIterator [protected]

Angle map iterator.

typedef std::map<ULONG_KIND, Torsion*>::iterator MTKpp::metalCenter::TorsionMapIterator [protected]

Torsion map iterator.

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Constructor & Destructor Documentation

MTKpp::metalCenter::metalCenter	(	atom *	metal,
		std::map< std::string, double >	m_d
	)

Constructor.

References assigned, coordinationType, geometry1, geometry1RMS, geometry2, geometry2RMS, MTKpp::atom::getCoords(), MTKpp::molecule::getParent(), MTKpp::submolecule::getParent(), MTKpp::atom::getParent(), MTKpp::collection::getStdLibrary(), metal_donors, metalAtom, metalCoords, pCollection, pdbFile, pMolecule, primaryShell, pStdGroup, pStdLibrary, and secondaryShell.

MTKpp::metalCenter::~metalCenter

(

)

[virtual]

Destructor.

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Member Function Documentation

void MTKpp::metalCenter::setName

(

std::string

n

)

[inline]

Set name.

References itsName.

std::string MTKpp::metalCenter::getName

(

)

[inline]

Get name.

References itsName.

Referenced by MTKpp::connections::assignAngles().

atom * MTKpp::metalCenter::getMetalAtom

(

)

Get metal, this may want to be a vector in the future.

References metalAtom.

Referenced by MTKpp::connections::assignAngles(), MTKpp::collection::assignMetalParameters(), and MTKpp::pdbParser::Write().

void MTKpp::metalCenter::setPdb

(

std::string

f

)

pdb file where metal atom comes from

References pdbFile.

void MTKpp::metalCenter::setError

(

int

e

)

Returns the value of error.

Referenced by MTKpp::collection::determineMetalEnvironments().

int MTKpp::metalCenter::getError

(

)

Returns the value of error.

References error.

Referenced by MTKpp::collection::determineMetalEnvironments().

void MTKpp::metalCenter::addAtom

(

atom *

a

)

add bonded atom

References MTKpp::submolecule::getName(), MTKpp::atom::getParent(), MTKpp::submolecule::getSubMolId(), itsBondedAtoms, itsResNames, and itsResNums.

Referenced by MTKpp::collection::determineMetalEnvironments().

void MTKpp::metalCenter::addLabel

(

std::string

s

)

add bonded atom label

References itsLabels.

Referenced by MTKpp::collection::determineMetalEnvironments().

std::string MTKpp::metalCenter::getPrimaryShell

(

)

Get Primary shell.

References primaryShell.

Referenced by MTKpp::collection::determineMetalEnvironments(), getInfo(), and print().

void MTKpp::metalCenter::getPrimaryShellAtoms

(

std::vector< atom * > &

vSA

)

Get Primary shell atoms.

Parameters:

vSA	vector of primary shell atoms

References coordinationType, and itsBondedAtoms.

Referenced by MTKpp::collection::assignMetalParameters(), MTKpp::collection::assignMetalPartners(), and MTKpp::pdbParser::Write().

std::string MTKpp::metalCenter::getSecondaryShell

(

)

Get Secondary shell.

References secondaryShell.

Referenced by MTKpp::collection::determineMetalEnvironments(), getInfo(), and print().

void MTKpp::metalCenter::getSecondaryShellAtoms

(

std::vector< atom * > &

vSA

)

Get Secondary shell atoms.

Parameters:

vSA	vector of secondary shell atoms

References coordinationType, and itsBondedAtoms.

Referenced by MTKpp::collection::assignMetalParameters(), MTKpp::collection::assignMetalPartners(), and MTKpp::pdbParser::Write().

std::string MTKpp::metalCenter::getGeometry

(

)

Get most likely geometry.

References geometry1.

Referenced by MTKpp::collection::determineMetalEnvironments().

double MTKpp::metalCenter::getGeometryRMS

(

)

Get most likely geometry rmsd.

References geometry1RMS.

Referenced by MTKpp::collection::determineMetalEnvironments().

void MTKpp::metalCenter::checkBidentate	(	int	at1,
		int	at2
	)

Check if a residue is bidentate.

References assigned, coordinationType, MTKpp::vector3d::dist(), MTKpp::atom::getCoords(), MTKpp::atom::getName(), itsBondedAtoms, and metalCoords.

Referenced by assignBondType().

void MTKpp::metalCenter::assignBondType

(

)

Assign bond type between metal center and bonded atoms.

References assigned, checkBidentate(), coordinationType, MTKpp::vector3d::dist(), MTKpp::stdLibrary::getL(), itsBondedAtoms, itsLabels, itsResNames, itsResNums, metal_donors, metalCoords, primaryShell, pStdLibrary, and secondaryShell.

Referenced by MTKpp::collection::determineMetalEnvironments().

void MTKpp::metalCenter::writeEnvironment

(

std::string

file_name

)

Write metal cluster pdb file.

References coordinationType, MTKpp::atom::getParent(), itsBondedAtoms, and metalAtom.

void MTKpp::metalCenter::assignGeometry

(

)

Assign coordination state.

Coordination | Primary | Secondary oct | 6 | 0

Coordination | Primary | Secondary tbp/ttp | 5 | 0 oct | 5 | 1

Coordination | Primary | Secondary tet | 4 | 0 sqp | 4 | 0 oct | 4 | 2

Coordination | Primary | Secondary trp | 3 | 0 tet | 3 | 1 oct | 3 | 3

Coordination | Primary | Secondary tet | 2 | 2 tbp/ttp | 2 | 3 oct | 2 | 4

Coordination | Primary | Secondary tet | 1 | 3 ttp | 1 | 4 oct | 1 | 5

Coordination | Primary | Secondary tet | 0 | 4 ttp/tbp | 0 | 5 oct | 0 | 6

References coordinationType, geometry1, geometry2, itsBondedAtoms, primaryShell, secondaryShell, test4Coord(), test5Coord(), and test6Coord().

Referenced by MTKpp::collection::determineMetalEnvironments().

void MTKpp::metalCenter::print

(

std::ostream &

os

)

Print metal center info.

References coordinationType, MTKpp::vector3d::dist(), geometry1, geometry1RMS, geometry2, geometry2RMS, MTKpp::atom::getFileID(), MTKpp::submolecule::getName(), MTKpp::atom::getName(), MTKpp::atom::getParent(), getPrimaryShell(), getSecondaryShell(), MTKpp::submolecule::getSubMolId(), itsBondedAtoms, metalAtom, metalCoords, and pdbFile.

std::string MTKpp::metalCenter::getInfo

(

)

Return metal center info.

References coordinationType, MTKpp::d2s(), MTKpp::vector3d::dist(), geometry1, geometry1RMS, geometry2, geometry2RMS, MTKpp::atom::getFileID(), MTKpp::submolecule::getName(), MTKpp::atom::getName(), MTKpp::atom::getParent(), getPrimaryShell(), getSecondaryShell(), MTKpp::submolecule::getSubMolId(), MTKpp::i2s(), itsBondedAtoms, metalAtom, metalCoords, and pdbFile.

void MTKpp::metalCenter::test4Coord

(

std::vector< atom * >

atoms

)

Test if 4/5 coordinate is tet, sqp, or tnb.

References geometry1, geometry1RMS, geometry2, geometry2RMS, metalCoords, primaryShell, MTKpp::RAD2DEG, and secondaryShell.

Referenced by assignGeometry().

void MTKpp::metalCenter::test5Coord

(

std::vector< atom * >

atoms

)

Determine the tbp_rms and ttp_rms.

References MTKpp::DEG2RAD, geometry1, geometry1RMS, geometry2, geometry2RMS, metalCoords, and MTKpp::RAD2DEG.

Referenced by assignGeometry().

void MTKpp::metalCenter::test6Coord

(

std::vector< atom * >

atoms

)

Determine the oct_rms.

References geometry1RMS, metalCoords, and MTKpp::RAD2DEG.

Referenced by assignGeometry().

void MTKpp::metalCenter::setStdGroup

(

stdGroup *

pStdG

)

Set stdGroup pointer.

Parameters:

pStdG

stdGroup pointer

References pStdGroup.

stdGroup * MTKpp::metalCenter::getStdGroup

(

)

Get stdGroup pointer.

Returns:

stdGroup pointer

References pStdGroup.

Bond * MTKpp::metalCenter::addBond	(	atom *	at1,
		atom *	at2,
		const int &	type = 1,
		const int &	stereo = 0,
		const int &	topology = 0,
		const double &	size = 0.0
	)

Add Bond to metal centers.

Parameters:

at1	atom pointer
at2	atom pointer
type	integer value designating single, double, triple etc., bond type
stereo	integer value designating bond stereo
topology	integer value assigning ring membership or not
size	distance between at1 and at2

Returns:

Bond pointer

References MTKpp::Bond::atom1, MTKpp::Bond::atom2, MTKpp::vector3d::dist(), MTKpp::atom::getColIndex(), MTKpp::atom::getCoords(), hasBond(), MTKpp::indexAB(), itsBondMap, MTKpp::MAXATOMS, pBond, MTKpp::Bond::rotatable, MTKpp::Bond::size, MTKpp::Bond::stereo, MTKpp::Bond::topology, and MTKpp::Bond::type.

Referenced by MTKpp::collection::assignMetalParameters().

bool MTKpp::metalCenter::hasBond	(	atom *	at1,
		atom *	at2
	)

Does metal center contain a certain bond.

Parameters:

at1	atom pointer
at2	atom pointer

Returns:

boolean

References MTKpp::atom::getColIndex(), MTKpp::indexAB(), itsBondMap, and MTKpp::MAXATOMS.

Referenced by addBond().

std::map< int, Bond * > MTKpp::metalCenter::getBondMap

(

)

Get Bond map.

Returns:

bond map <int Bond*>

References itsBondMap.

Referenced by MTKpp::amberParser::Write().

int MTKpp::metalCenter::numBonds

(

)

Get number of bonds.

Returns:

number of bonds

References itsBondMap.

Angle * MTKpp::metalCenter::addAngle	(	atom *	at1,
		atom *	at2,
		atom *	at3,
		const double &	ang = 0.0
	)

Add Angle to metal center.

Parameters:

at1	atom pointer
at2	atom pointer
at3	atom pointer
ang	Angle between at1, at2, and at3

Returns:

Angle pointer

References MTKpp::Angle::atom1, MTKpp::Angle::atom2, MTKpp::Angle::atom3, MTKpp::atom::getColIndex(), MTKpp::atom::getCoords(), MTKpp::indexABC_ULL(), itsAngleMap, MTKpp::MAXATOMS, MTKpp::MTKException::message, pAngle, MTKpp::Angle::size, and ULONG_KIND.

Referenced by MTKpp::connections::assignAngles(), and MTKpp::collection::assignMetalParameters().

bool MTKpp::metalCenter::hasAngle	(	atom *	at1,
		atom *	at2,
		atom *	at3
	)

Does metal center contain a certain angle.

Parameters:

at1	atom pointer
at2	atom pointer
at3	atom pointer

Returns:

boolean

References MTKpp::atom::getColIndex(), MTKpp::indexABC_ULL(), itsAngleMap, MTKpp::MAXATOMS, MTKpp::MTKException::message, and ULONG_KIND.

Referenced by MTKpp::connections::assignAngles().

std::map< ULONG_KIND, Angle * > MTKpp::metalCenter::getAngleMap

(

)

Get Angle map.

Returns:

angle map <ULONG_KING Angle*>

References itsAngleMap.

Referenced by MTKpp::amberParser::Write().

int MTKpp::metalCenter::numAngles

(

)

Get number of angles.

Returns:

number of angles

References itsAngleMap.

Torsion * MTKpp::metalCenter::addTorsion	(	atom *	at1,
		atom *	at2,
		atom *	at3,
		atom *	at4,
		const double &	tor
	)

Add Torsion to metal center.

Parameters:

at1	atom pointer
at2	atom pointer
at3	atom pointer
at4	atom pointer
tor	Torsion between at1, at2, at3, and at4

Returns:

Torsion pointer

References MTKpp::Torsion::atom1, MTKpp::Torsion::atom2, MTKpp::Torsion::atom3, MTKpp::Torsion::atom4, MTKpp::atom::getIndex(), MTKpp::indexABCD_ULL(), itsTorsionMap, MTKpp::MAXATOMS, MTKpp::MTKException::message, pTorsion, MTKpp::Torsion::size, and ULONG_KIND.

bool MTKpp::metalCenter::hasTorsion	(	atom *	at1,
		atom *	at2,
		atom *	at3,
		atom *	at4
	)

Does metal center contain a certain torsion.

Parameters:

at1	atom pointer
at2	atom pointer
at3	atom pointer
at4	atom pointer

Returns:

boolean

References MTKpp::atom::getIndex(), MTKpp::indexABCD_ULL(), itsTorsionMap, MTKpp::MAXATOMS, MTKpp::MTKException::message, and ULONG_KIND.

std::map< ULONG_KIND, Torsion * > MTKpp::metalCenter::getTorsionMap

(

)

Get Torsion map.

Returns:

torsion map <ULONG_KIND Torsion*>

References itsTorsionMap.

int MTKpp::metalCenter::numTorsions

(

)

Get number of torsions.

Returns:

number of torsions

References itsTorsionMap.

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Member Data Documentation

std::string MTKpp::metalCenter::itsName [protected]

metal center name

Referenced by getName(), and setName().

atom* MTKpp::metalCenter::metalAtom [protected]

metal atom

Referenced by getInfo(), getMetalAtom(), metalCenter(), print(), and writeEnvironment().

molecule* MTKpp::metalCenter::pMolecule [protected]

molecule pointer

Referenced by metalCenter().

collection* MTKpp::metalCenter::pCollection [protected]

collection pointer

Referenced by metalCenter().

stdLibrary* MTKpp::metalCenter::pStdLibrary [protected]

stdLibrary pointer

Referenced by assignBondType(), and metalCenter().

vector3d* MTKpp::metalCenter::metalCoords [protected]

metal atom coordinations

Referenced by assignBondType(), checkBidentate(), getInfo(), metalCenter(), print(), test4Coord(), test5Coord(), and test6Coord().

std::vector<atom*> MTKpp::metalCenter::itsBondedAtoms [protected]

metal atom's bonded atoms

Referenced by addAtom(), assignBondType(), assignGeometry(), checkBidentate(), getInfo(), getPrimaryShellAtoms(), getSecondaryShellAtoms(), print(), and writeEnvironment().

std::vector<std::string> MTKpp::metalCenter::itsLabels [protected]

metal:residue label

Referenced by addLabel(), and assignBondType().

std::vector<std::string> MTKpp::metalCenter::itsResNames [protected]

bonded atoms residue names

Referenced by addAtom(), and assignBondType().

std::vector<int> MTKpp::metalCenter::itsResNums [protected]

bonded atoms residue numbers

Referenced by addAtom(), and assignBondType().

std::map<std::string, double> MTKpp::metalCenter::metal_donors [protected]

metal:residue label = double map

Referenced by assignBondType(), and metalCenter().

std::vector<std::string> MTKpp::metalCenter::coordinationType [protected]

bonded atom coordination types

Referenced by assignBondType(), assignGeometry(), checkBidentate(), getInfo(), getPrimaryShellAtoms(), getSecondaryShellAtoms(), metalCenter(), print(), and writeEnvironment().

std::vector<bool> MTKpp::metalCenter::assigned [protected]

bonded atoms bools

Referenced by assignBondType(), checkBidentate(), and metalCenter().

std::string MTKpp::metalCenter::primaryShell [protected]

storage for primary shell info

Referenced by assignBondType(), assignGeometry(), getPrimaryShell(), metalCenter(), and test4Coord().

std::string MTKpp::metalCenter::secondaryShell [protected]

storage for secondary shell info

Referenced by assignBondType(), assignGeometry(), getSecondaryShell(), metalCenter(), and test4Coord().

std::string MTKpp::metalCenter::pdbFile [protected]

pdb file where metal atom comes from

Referenced by getInfo(), metalCenter(), print(), and setPdb().

std::string MTKpp::metalCenter::geometry1 [protected]

Most likely geometry.

• tetrahedral (tet) 109.5
• tetrahedral with a weak bonded atom (tnb)
• square planar (sqp) 127.3
• trigonal bipyramidal (tbp) 111.4
• tetragonal pyramid (ttp)
• octahedral (oct)

Referenced by assignGeometry(), getGeometry(), getInfo(), metalCenter(), print(), test4Coord(), and test5Coord().

std::string MTKpp::metalCenter::geometry2 [protected]

Second most likely geometry.

• tetrahedral (tet) 109.5
• tetrahedral with a weak bonded atom (tnb)
• square planar (sqp) 127.3
• trigonal bipyramidal (tbp) 111.4
• tetragonal pyramid (ttp)
• octahedral (oct)

Referenced by assignGeometry(), getInfo(), metalCenter(), print(), test4Coord(), and test5Coord().

double MTKpp::metalCenter::geometry1RMS [protected]

RMSD for geometry1 from ideal geometry

Referenced by getGeometryRMS(), getInfo(), metalCenter(), print(), test4Coord(), test5Coord(), and test6Coord().

double MTKpp::metalCenter::geometry2RMS [protected]

RMSD for geometry2 from ideal geometry

Referenced by getInfo(), metalCenter(), print(), test4Coord(), and test5Coord().

int MTKpp::metalCenter::error [protected]

Error.

Referenced by getError().

stdGroup* MTKpp::metalCenter::pStdGroup [protected]

stdGroup pointer

Referenced by getStdGroup(), metalCenter(), and setStdGroup().

Bond* MTKpp::metalCenter::pBond [protected]

Bond pointer.

Referenced by addBond().

Angle* MTKpp::metalCenter::pAngle [protected]

Angle pointer.

Referenced by addAngle().

Torsion* MTKpp::metalCenter::pTorsion [protected]

Torsion pointer.

Referenced by addTorsion().

bondParam* MTKpp::metalCenter::pBondParam [protected]

Bond parameter pointer.

angleParam* MTKpp::metalCenter::pAngleParam [protected]

Angle parameter pointer.

torsionParam* MTKpp::metalCenter::pTorsionParam [protected]

Torsion parameter pointer.

std::map<int, Bond*> MTKpp::metalCenter::itsBondMap [protected]

Bond map.

Referenced by addBond(), getBondMap(), hasBond(), and numBonds().

std::map<ULONG_KIND, Angle*> MTKpp::metalCenter::itsAngleMap [protected]

Angle map.

Referenced by addAngle(), getAngleMap(), hasAngle(), and numAngles().

std::map<ULONG_KIND, Torsion*> MTKpp::metalCenter::itsTorsionMap [protected]

Torsion map.

Referenced by addTorsion(), getTorsionMap(), hasTorsion(), and numTorsions().

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

• metalCenter.h
• metalCenter.cpp